Molecule624
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    3.6321    1.3486    0.0000 N   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0
    3.8926   -1.4990    0.0000 C   0  0  0
    5.1929   -0.7510    0.0000 C   0  0  0
    6.4908   -1.5029    0.0000 C   0  0  0
    6.4885   -3.0029    0.0000 C   0  0  0
    5.1883   -3.7510    0.0000 C   0  0  0
    3.8904   -2.9990    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
  9 11  2
 11 12  1
  6 12  1
 12 13  2
  2 13  1
  8 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
M  END
> <Name>
Molecule624

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
107

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
627

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
36

> <KregionPAH_Count>
0

> <Molecular_Weight>
253.26264

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
3

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1046
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    5.2024   -2.6932    0.0000 N   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    6.2387   -0.8917    0.0000 N   0  0  0
    3.8990   -0.7455    0.0000 N   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  2  3
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  1
  9 11  2
 11 12  1
 11 13  1
 13 14  2
  7 14  1
 14 15  1
M  END
> <Name>
Molecule1046

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
344

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1055

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3426

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.62702

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule24
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -2.3272    3.6028    0.0000 N   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 N   0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2907   -2.9981    0.0000 N   0  0  0
   -2.3272   -3.6028    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  6  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  3 14  1
  9 14  1
M  END
> <Name>
Molecule24

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
342

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
23

> <Kazius>
1

> <KaziusExpAmes>
1
1

> <KaziusIndex>
76
3752

> <KregionPAH_Count>
0

> <Molecular_Weight>
190.2052

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
2

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule129
  MOLSOFT 08121118112D

 32 36  0  0  0  0  0  0  0  0999 V2000
    9.2562   -0.5823    0.0000 C   0  0  0
    8.5716    0.4033    0.0000 N   0  0  0
    7.0761    0.2776    0.0000 C   0  0  0
    6.4347   -1.0784    0.0000 C   0  0  0
    4.9397   -1.2009    0.0000 C   0  0  0
    4.0896    0.0290    0.0000 N   0  0  0
    4.7275    1.3885    0.0000 C   0  0  0
    6.2225    1.5111    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.1295   -4.3524    0.0000 C   0  0  0
    5.5991   -4.6533    0.0000 C   0  0  0
    6.5944   -3.5310    0.0000 C   0  0  0
    7.7700   -3.7717    0.0000 F   0  0  0
    6.1201   -2.1080    0.0000 C   0  0  0
    4.6506   -1.8071    0.0000 C   0  0  0
    9.2114    1.7609    0.0000 C   0  0  0
   10.7060    1.8887    0.0000 N   0  0  0
   11.3427    3.2468    0.0000 C   0  0  0
   10.4848    4.4773    0.0000 C   0  0  0
    8.9903    4.3496    0.0000 C   0  0  0
    8.3040    5.3340    0.0000 O   0  0  0
    8.3536    2.9915    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  3  8  1
  6  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
  9 17  1
 17 18  1
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 22 24  1
 24 25  2
 19 25  1
  2 26  1
 26 27  2
 27 28  1
 28 29  2
 29 30  1
 30 31  1
 30 32  2
 26 32  1
M  END
> <Name>
Molecule129

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
284

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
128

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3011

> <KregionPAH_Count>
0

> <Molecular_Weight>
432.4933

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule251
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -0.2950    1.6342    0.0000 C   0  0  0
    0.7456    1.0365    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    0.8030    2.5185    0.0000 C   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3
    0.8030   -0.3650    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -5.2209   -2.4390    0.0000 O   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3
    2.0440    0.3467    0.0000 C   0  0  3
    4.5625    0.3285    0.0000 C   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    2.2475    3.1071    0.0000 O   0  0  0
    4.5984    3.2544    0.0000 C   0  0  0
    5.6339    3.8610    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 12 14  1
 14 15  1
 16 15  1
  6 16  1
 16 10  1
  7 17  1
  3 17  1
 17 18  1
 18 19  1
 20 19  1
  3 20  1
 20 21  1
 20 22  1
 22 23  3
M  END
> <Name>
Molecule251

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
170

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
251

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1439

> <KregionPAH_Count>
0

> <Molecular_Weight>
312.44582

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule322
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
    4.7404   -1.7060    0.0000 C   0  0  0
    3.5600   -1.4900    0.0000 N   0  0  0
    1.9400   -2.3100    0.0000 C   0  0  0
    0.0000   -1.7400    0.0000 C   0  0  0
    0.0000   -0.2800    0.0000 C   0  0  3
   -1.3100   -0.8300    0.0000 C   0  0  3
   -2.2900    0.3800    0.0000 O   0  0  0
   -1.3700    1.6100    0.0000 C   0  0  0
   -1.5700    3.1700    0.0000 C   0  0  0
   -2.6775    3.6321    0.0000 O   0  0  0
   -0.3000    4.0900    0.0000 C   0  0  0
    1.0900    3.4300    0.0000 C   0  0  0
    1.1900    1.8600    0.0000 C   0  0  0
    2.5400    1.1200    0.0000 C   0  0  0
    2.5400   -0.4100    0.0000 C   0  0  3
    1.2200   -1.1000    0.0000 C   0  0  3
    1.1300   -2.6500    0.0000 C   0  0  0
   -0.2600   -3.3200    0.0000 C   0  0  0
   -1.5100   -2.3700    0.0000 C   0  0  3
   -2.6138   -2.8408    0.0000 O   0  0  0
    0.0000    1.0500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
 12 13  1
 13 14  1
 15 14  1
 15  2  1
 15 16  1
  5 16  1
 16 17  1
 17 18  2
 19 18  1
  6 19  1
 19 20  1
 13 21  2
  5 21  1
  8 21  1
M  END
> <Name>
Molecule322

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
370

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
323

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2583

> <KregionPAH_Count>
0

> <Molecular_Weight>
285.33766

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule370
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
M  END
> <Name>
Molecule370

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
5

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
371

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
431

> <KregionPAH_Count>
0

> <Molecular_Weight>
123.1127

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule415
  MOLSOFT 08121118112D

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
   -0.0031    3.0008    0.0000 N   0  0  0
   -1.3039    3.7494    0.0000 N   0  0  0
   -1.3070    5.2502    0.0000 C   0  0  0
   -2.6061    6.0003    0.0000 C   0  0  0
   -2.6061    7.5003    0.0000 C   0  0  0
   -1.3071    8.2503    0.0000 C   0  0  0
   -0.0080    7.5003    0.0000 C   0  0  0
   -0.0080    6.0003    0.0000 C   0  0  0
   -1.3071    9.7511    0.0000 S   0  0  0
   -0.2677   10.3508    0.0000 O   0  0  0
   -1.3066   10.9511    0.0000 O   0  0  0
   -2.6064   10.5023    0.0000 N   0  0  0
   -2.6065   12.0032    0.0000 C   0  0  0
   -3.9040   12.7559    0.0000 C   0  0  0
   -3.9010   14.2558    0.0000 C   0  0  0
   -2.6004   15.0032    0.0000 C   0  0  0
   -1.3029   14.2506    0.0000 C   0  0  0
   -1.3059   12.7506    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
  6 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 16 19  1
 19 20  2
 19 21  2
 19 22  1
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 23 28  1
M  END
> <Name>
Molecule415

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
1

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
250

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
416

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2563

> <KregionPAH_Count>
0

> <Molecular_Weight>
398.39256

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule446
  MOLSOFT 08121118112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -3.8969   -0.4545    0.0000 O   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -6.5025   -0.7576    0.0000 O   0  0  0
   -7.8033   -1.5062    0.0000 C   0  0  0
   -7.8058   -2.7062    0.0000 O   0  0  0
   -8.8415   -0.9044    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  1
 19 20  2
 19 21  1
  8 22  1
 22 23  2
  5 23  1
M  END
> <Name>
Molecule446

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
168

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
447

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2192

> <KregionPAH_Count>
0

> <Molecular_Weight>
313.3047

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule564
  MOLSOFT 08121118112D

 43 50  0  0  0  0  0  0  0  0999 V2000
   -3.0612    3.3275    0.0000 C   0  0  0
   -3.0570    2.1275    0.0000 N   0  0  0
   -4.3376    1.3839    0.0000 C   0  0  0
   -4.3376    0.0000    0.0000 C   0  0  3
   -3.0570   -0.8262    0.0000 C   0  0  0
   -1.7557    0.0000    0.0000 C   0  0  0
   -1.7557    1.3839    0.0000 C   0  0  3
   -0.4751    2.1275    0.0000 C   0  0  0
    0.7849    1.3839    0.0000 C   0  0  0
    2.1895    1.8383    0.0000 C   0  0  0
    3.0570    0.6403    0.0000 N   0  0  0
    2.1895   -0.5370    0.0000 C   0  0  0
    2.4993   -1.9623    0.0000 C   0  0  0
    0.8262   -3.0570    0.0000 C   0  0  0
   -0.4338   -2.3134    0.0000 C   0  0  0
   -0.4751   -0.8262    0.0000 C   0  0  0
    0.8056    0.0000    0.0000 C   0  0  0
   -5.6744   -0.6846    0.0000 C   0  0  0
   -6.6816   -0.0323    0.0000 O   0  0  0
   -5.7516   -2.1835    0.0000 N   0  0  0
   -7.0877   -2.8669    0.0000 C   0  0  3
   -7.1491   -4.0653    0.0000 C   0  0  0
   -7.1139   -1.4111    0.0000 O   0  0  0
   -8.5564   -1.1105    0.0000 C   0  0  3
   -7.8393   -0.1484    0.0000 O   0  0  0
   -9.3016    0.2695    0.0000 C   0  0  3
   -8.7720    1.6599    0.0000 C   0  0  0
   -9.9685    2.6205    0.0000 C   0  0  0
  -11.2078    1.8008    0.0000 C   0  0  0
  -10.7962    0.3411    0.0000 N   0  0  0
  -11.5966   -0.9195    0.0000 C   0  0  0
  -12.7962   -0.8853    0.0000 O   0  0  0
  -10.8111   -2.3279    0.0000 C   0  0  3
  -11.5243   -3.6474    0.0000 C   0  0  0
  -13.0245   -3.6914    0.0000 C   0  0  0
  -13.7394   -5.0100    0.0000 C   0  0  0
  -15.2389   -5.0503    0.0000 C   0  0  0
  -16.0235   -3.7719    0.0000 C   0  0  0
  -15.3086   -2.4532    0.0000 C   0  0  0
  -13.8092   -2.4129    0.0000 C   0  0  0
   -9.3495   -2.2918    0.0000 N   0  0  0
   -8.4042   -3.4382    0.0000 C   0  0  0
   -8.6846   -4.6050    0.0000 O   0  0  0
  1  2  1
  2  3  1
  4  3  1
  4  5  1
  5  6  2
  7  6  1
  7  2  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
  6 16  1
 16 17  2
  9 17  1
 12 17  1
  4 18  1
 18 19  2
 18 20  1
 21 20  1
 21 22  1
 21 23  1
 24 23  1
 24 25  1
 24 26  1
 26 27  1
 27 28  1
 28 29  1
 29 30  1
 26 30  1
 30 31  1
 31 32  2
 33 31  1
 33 34  1
 34 35  1
 35 36  2
 36 37  1
 37 38  2
 38 39  1
 39 40  2
 35 40  1
 33 41  1
 24 41  1
 41 42  1
 21 42  1
 42 43  2
M  END
> <Name>
Molecule564

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
324

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
566

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4254

> <KregionPAH_Count>
0

> <Molecular_Weight>
581.66149

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule698
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -3.9072    2.7019    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2995    2.9981    0.0000 C   0  0  3
    0.2613    3.5999    0.0000 O   0  0  0
    2.6003    3.7467    0.0000 C   0  0  3
    3.9540    2.9820    0.0000 C   0  0  0
    5.2369    3.7701    0.0000 C   0  0  3
    3.9437    3.6591    0.0000 C   0  0  0
    3.8993    5.4184    0.0000 C   0  0  0
    2.6033    5.2530    0.0000 N   0  0  0
    3.8743    6.0199    0.0000 C   0  0  0
    5.2336    5.2545    0.0000 C   0  0  3
    6.5298    6.0193    0.0000 C   0  0  0
    6.5196    7.2192    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 11 10  1
 11 12  1
 11 13  1
 13 14  1
 15 14  1
 15 16  1
 16 17  1
 17 18  1
 13 18  1
 18 19  1
 20 19  1
 15 20  1
 20 21  1
 21 22  2
 10 23  1
  6 23  1
 23 24  2
  3 24  1
M  END
> <Name>
Molecule698

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
215

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
702

> <Kazius>
1

> <KaziusExpAmes>
0
0
0

> <KaziusIndex>
1236
3016
3436

> <KregionPAH_Count>
0

> <Molecular_Weight>
324.41676

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule777
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.8024   -2.6887    0.0000 N   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  3
    9.0990   -0.7364    0.0000 C   0  0  0
   10.1394   -1.3343    0.0000 O   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    6.4969    0.4591    0.0000 O   0  0  0
    5.2003   -1.4932    0.0000 N   0  0  0
    3.8990   -0.7455    0.0000 N   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  2  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  1
 15 17  2
 10 17  1
 17 18  1
M  END
> <Name>
Molecule777

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
350

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
781

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4195

> <KregionPAH_Count>
0

> <Molecular_Weight>
257.2432

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule803
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.1470   -8.1099    0.0000 N   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    6.2253   -8.1139    0.0000 N   0  0  0
    5.1894   -6.0109    0.0000 N   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    2.8509   -5.8560    0.0000 N   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  2  3
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
M  END
> <Name>
Molecule803

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
41

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
807

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1999

> <KregionPAH_Count>
0

> <Molecular_Weight>
205.2596

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule811
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -5.1695    0.9175    0.0000 O   0  5  0
   -4.1292    1.5155    0.0000 N   0  3  0
   -4.1273    2.7155    0.0000 O   0  0  0
   -2.8315    0.7623    0.0000 C   0  0  0
   -2.8315   -0.7623    0.0000 C   0  0  0
   -1.4884   -1.5247    0.0000 C   0  0  0
    0.0000   -0.7623    0.0000 C   0  0  0
    0.7442   -1.6517    0.0000 N   0  0  0
    2.2325   -1.4158    0.0000 C   0  0  0
    2.9416   -2.3838    0.0000 O   0  0  0
    2.9404    0.0000    0.0000 C   0  0  0
    2.2507    1.3976    0.0000 N   0  0  0
    0.7805    1.6880    0.0000 C   0  0  0
    0.2833    3.1040    0.0000 C   0  0  0
   -1.1882    3.3930    0.0000 C   0  0  0
   -1.6738    4.8122    0.0000 C   0  0  0
   -0.6875    5.9424    0.0000 C   0  0  0
    0.7844    5.6533    0.0000 C   0  0  0
    1.2700    4.2341    0.0000 C   0  0  0
    0.0000    0.7623    0.0000 C   0  0  0
   -1.4884    1.5247    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 13 20  1
  7 20  1
 20 21  2
  4 21  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule811

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
127

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
815

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
566

> <KregionPAH_Count>
0

> <Molecular_Weight>
281.26614

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule869
  MOLSOFT 08121118112D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.8927    8.0176    0.0000 O   0  0  0
    7.8467    7.4296    0.0000 C   0  0  0
    6.5551    8.1941    0.0000 C   0  0  0
    5.2468    7.4587    0.0000 N   0  0  0
    3.9549    8.2209    0.0000 C   0  0  0
    2.6489    7.4832    0.0000 C   0  0  0
    2.6346    5.9832    0.0000 N   0  0  0
    1.3293    5.2425    0.0000 C   0  0  0
    1.3173    3.7417    0.0000 C   0  0  0
    0.0120    3.0009    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 S   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    5.1965    1.5005    0.0000 C   0  0  0
    6.2361    0.9011    0.0000 F   0  0  0
    5.1961    2.7005    0.0000 F   0  0  0
    6.2355    2.1010    0.0000 F   0  0  0
    3.9266    5.2210    0.0000 C   0  0  0
    5.2327    5.9587    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 11 24  1
 19 24  1
 22 25  1
 25 26  1
 25 27  1
 25 28  1
  7 29  1
 29 30  1
  4 30  1
M  END
> <Name>
Molecule869

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
260

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
875

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3989

> <KregionPAH_Count>
0

> <Molecular_Weight>
437.52154

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule900
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.0413    2.9885    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    0.8030    2.5185    0.0000 C   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3
    0.8030   -0.3650    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -5.2209   -2.4390    0.0000 O   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3
    2.0440    0.3467    0.0000 C   0  0  3
    4.5625    0.3285    0.0000 C   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    3.3371    1.3372    0.0000 O   0  0  0
    4.5984    3.2544    0.0000 C   0  0  0
    5.6339    3.8610    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 11 13  1
 13 14  1
 15 14  1
  5 15  1
 15  9  1
  6 16  1
  2 16  1
 16 17  1
 17 18  1
 19 18  1
  2 19  1
 19 20  1
 19 21  1
 21 22  3
M  END
> <Name>
Molecule900

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
221

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
906

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4134

> <KregionPAH_Count>
0

> <Molecular_Weight>
298.41924

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule915
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
  7  9  1
  9 10  2
  9 11  1
M  END
> <Name>
Molecule915

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
18

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
922

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2427

> <KregionPAH_Count>
0

> <Molecular_Weight>
153.13538

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule939
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.1404   -0.0031    0.0000 O   0  0  0
    2.9404    0.0000    0.0000 C   0  0  3
    2.2325   -1.4158    0.0000 N   0  0  0
    0.7442   -1.6517    0.0000 C   0  0  0
    0.2177   -3.0571    0.0000 C   0  0  0
   -1.2633   -3.2980    0.0000 C   0  0  0
   -1.7951   -4.7006    0.0000 C   0  0  0
   -0.8464   -5.8625    0.0000 C   0  0  0
    0.6342   -5.6218    0.0000 C   0  0  0
    1.1660   -4.2192    0.0000 C   0  0  0
    0.0000   -0.7623    0.0000 C   0  0  0
   -1.4884   -1.5247    0.0000 C   0  0  0
   -2.8315   -0.7623    0.0000 C   0  0  0
   -3.8685   -1.3662    0.0000 Cl  0  0  0
   -2.8315    0.7623    0.0000 C   0  0  0
   -1.4884    1.5247    0.0000 C   0  0  0
    0.0000    0.7623    0.0000 C   0  0  0
    0.7805    1.6880    0.0000 N   0  0  0
    2.2507    1.3976    0.0000 C   0  0  0
    2.9804    2.3502    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  4 11  1
 11 12  2
 12 13  1
 13 14  1
 13 15  2
 15 16  1
 16 17  2
 11 17  1
 17 18  1
 18 19  1
  2 19  1
 19 20  2
M  END
> <Name>
Molecule939

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
125

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
948

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1735

> <KregionPAH_Count>
0

> <Molecular_Weight>
286.71304

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule959
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -7.5385    1.3328    0.0000 O   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.5291   -1.3672    0.0000 O   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -5.1821   -3.0099    0.0000 N   0  3  0
   -4.1399   -3.6048    0.0000 O   0  0  0
   -6.2181   -3.6153    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 12 13  1
 12 14  2
 14 15  1
 14 16  1
 16 17  2
 10 17  1
 16 18  1
 18 19  2
 18 20  1
M  CHG  2  18   1  20  -1
M  END
> <Name>
Molecule959

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
123

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
968

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3213

> <KregionPAH_Count>
0

> <Molecular_Weight>
273.24083

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule982
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    9.3892    6.1099    0.0000 C   0  0  0
    9.1445    4.9351    0.0000 C   0  0  0
   10.0397    4.1361    0.0000 C   0  0  0
   10.2842    5.3108    0.0000 C   0  0  0
    7.7193    4.4647    0.0000 N   0  0  0
    7.4132    2.9954    0.0000 C   0  0  0
    5.9880    2.5249    0.0000 C   0  0  3
    5.0928    3.3240    0.0000 O   0  0  0
    5.6819    1.0557    0.0000 C   0  0  0
    4.2567    0.5852    0.0000 O   0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0
    4.9531   -1.9978    0.0000 N   0  0  0
    4.2010   -3.2956    0.0000 S   0  0  0
    2.7343   -2.9815    0.0000 N   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  2
 11 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 16 21  1
M  END
> <Name>
Molecule982

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
358

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
991

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2293

> <KregionPAH_Count>
0

> <Molecular_Weight>
316.41965

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1120
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.3518    3.1337    0.0000 C   0  0  0
    1.3173    3.7417    0.0000 C   0  0  3
    0.0120    3.0009    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 S   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    1.3293    5.2425    0.0000 N   0  0  0
    2.3730    5.8348    0.0000 C   0  0  0
    0.2948    5.8505    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  4 17  1
 12 17  1
  2 18  1
 18 19  1
 18 20  1
M  END
> <Name>
Molecule1120

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
111

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1130

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4019

> <KregionPAH_Count>
0

> <Molecular_Weight>
284.4191

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1169
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
    2.2474    3.1070    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    4.3528    3.1185    0.0000 O   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    0.8030   -0.3650    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  3
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3
   -1.6930    0.8167    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    1.0061    1.1862    0.0000 C   0  0  0
   -5.4755    0.3563    0.0000 C   0  0  0
   -5.4697    1.5563    0.0000 O   0  0  0
   -5.2209   -2.4390    0.0000 O   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  6  5  1
  6  7  1
  7  8  1
  8  9  1
 10  9  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 15 14  1
 10 15  1
 15 16  1
 15 17  1
  7 17  1
 17 18  1
 18 19  1
 20 19  1
  2 20  1
  6 20  1
 20 21  1
 13 22  1
 22 23  2
 12 24  1
M  END
> <Name>
Molecule1169

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
248

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1179

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
747

> <KregionPAH_Count>
0

> <Molecular_Weight>
332.47697

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
2

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1272
  MOLSOFT 08121118112D

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    5.1959   -3.0115    0.0000 C   0  0  0
    6.2333   -3.6148    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 O   0  0  0
   -2.5951    3.0039    0.0000 C   0  0  0
   -3.8933    3.7570    0.0000 C   0  0  3
   -4.9336    3.1588    0.0000 O   0  0  0
   -3.8912    5.2578    0.0000 C   0  0  0
   -5.1894    6.0109    0.0000 N   0  0  0
   -5.1873    7.5117    0.0000 C   0  0  0
   -6.2253    8.1138    0.0000 C   0  0  0
   -5.1850    8.7117    0.0000 C   0  0  0
   -4.1470    8.1099    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 15 14  1
 15 16  1
 15 17  1
 17 18  1
 18 19  1
 19 20  1
 19 21  1
 19 22  1
 12 23  1
 23 24  2
  9 24  1
 23 25  1
 25 26  2
 25 27  1
M  END
> <Name>
Molecule1272

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
231

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1283

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1671

> <KregionPAH_Count>
0

> <Molecular_Weight>
379.49371

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1273
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    0.0037    2.7002    0.0000 N   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 10 15  1
M  END
> <Name>
Molecule1273

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
345

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1284

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3991

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.26366

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1334
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -4.9497    0.8990    0.0000 N   0  0  0
   -3.9106    1.4992    0.0000 S   0  0  0
   -3.9112    2.6992    0.0000 O   0  0  0
   -4.9500    2.0989    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 N   0  0  0
    1.2964    1.4973    0.0000 S   0  0  0
    0.2433    2.0726    0.0000 O   0  0  0
    2.3495    2.0727    0.0000 O   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6486   -1.3517    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  1
  7 12  1
 12 13  2
 12 14  2
  8 15  1
 15 16  2
  5 16  1
 16 17  1
M  END
> <Name>
Molecule1334

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
60

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1345

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1220

> <KregionPAH_Count>
0

> <Molecular_Weight>
297.73911

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1396
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -4.9395    1.3433    0.0000 O   0  0  0
   -3.8969   -0.4545    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 10 12  1
  8 13  1
 13 14  2
  5 14  1
M  END
> <Name>
Molecule1396

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
36

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1408

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1402

> <KregionPAH_Count>
0

> <Molecular_Weight>
193.19924

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1493
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5568   -2.4023    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  3
   -4.0195    1.4524    0.0000 C   0  0  0
   -3.2716    2.7526    0.0000 C   0  0  0
   -2.2312    3.3506    0.0000 Cl  0  0  0
   -4.2941    3.3808    0.0000 Cl  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 11  8  1
 11 12  1
 12 13  1
 11 13  1
 13 14  1
 13 15  1
  2 16  1
 16 17  2
 16 18  1
M  END
> <Name>
Molecule1493

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
73

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1506

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3839

> <KregionPAH_Count>
0

> <Molecular_Weight>
289.15446

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
5

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1531
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.9397   -5.8525    0.0000 C   0  0  0
    3.9005   -5.2525    0.0000 C   0  0  0
    3.8995   -3.7516    0.0000 C   0  0  0
    2.5997   -3.0012    0.0000 N   0  0  0
    1.3018   -3.7547    0.0000 C   0  0  0
    1.3044   -5.2556    0.0000 C   0  0  0
    0.2666   -5.8580    0.0000 C   0  0  0
    2.5988   -1.5004    0.0000 S   0  0  0
    3.6383   -2.0999    0.0000 O   0  0  0
    3.6378   -0.9001    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  4  8  1
  8  9  2
  8 10  2
  8 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 14 17  1
 17 18  2
 17 19  1
M  END
> <Name>
Molecule1531

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
99

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1544

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3551

> <KregionPAH_Count>
0

> <Molecular_Weight>
285.35925

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1559
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
   10.1394   -1.3343    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    9.0969    0.4636    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 N   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  3
    5.2024   -2.6932    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3064   -4.9494    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  1
 17 18  2
M  END
> <Name>
Molecule1559

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
76

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1572

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
208

> <KregionPAH_Count>
0

> <Molecular_Weight>
249.34862

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1768
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  3
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
M  END
> <Name>
Molecule1768

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
20

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1784

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
998

> <KregionPAH_Count>
0

> <Molecular_Weight>
165.2322

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1806
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.1116   -1.1570    0.0000 O   0  0  0
    4.9183   -1.0302    0.0000 C   0  0  0
    4.1697    0.2696    0.0000 N   0  0  0
    2.7022   -0.0406    0.0000 C   0  0  0
    1.9481    0.6162    0.0000 O   0  0  0
    2.5987   -1.5006    0.0000 C   0  0  0
    3.9134   -2.1439    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    2.5956   -3.0018    0.0000 C   0  0  0
    3.8931   -3.7545    0.0000 C   0  0  0
    3.8899   -5.2545    0.0000 C   0  0  0
    2.5893   -6.0018    0.0000 C   0  0  0
    1.2919   -5.2491    0.0000 C   0  0  0
    1.2950   -3.7491    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  2  7  1
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
  6 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
M  END
> <Name>
Molecule1806

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
354

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1824

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3416

> <KregionPAH_Count>
0

> <Molecular_Weight>
252.26798

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1888
  MOLSOFT 08121118112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.9994   -1.8434    0.0000 C   0  0  0
    7.8179   -1.6337    0.0000 C   0  0  0
    6.8512   -2.7817    0.0000 C   0  0  0
    5.3734   -2.5195    0.0000 O   0  0  0
    4.4068   -3.6675    0.0000 C   0  0  0
    2.9293   -3.4038    0.0000 C   0  0  0
    2.1564   -4.3217    0.0000 O   0  0  0
    2.4180   -1.9928    0.0000 O   0  0  0
    0.9405   -1.7291    0.0000 C   0  0  0
    0.4275   -0.3196    0.0000 C   0  0  0
   -1.0498   -0.0591    0.0000 C   0  0  0
   -2.0139   -1.2082    0.0000 N   0  0  0
   -3.1957   -0.9998    0.0000 C   0  0  0
   -1.5009   -2.6177    0.0000 C   0  0  0
   -0.0237   -2.8782    0.0000 C   0  0  0
    4.9181   -5.0785    0.0000 C   0  0  0
    6.3949   -5.3411    0.0000 C   0  0  0
    6.9060   -6.7513    0.0000 C   0  0  0
    5.9401   -7.8990    0.0000 C   0  0  0
    4.4633   -7.6365    0.0000 C   0  0  0
    3.9523   -6.2262    0.0000 C   0  0  0
    3.8962   -2.2562    0.0000 C   0  0  0
    5.1966   -1.5087    0.0000 C   0  0  0
    5.1995   -0.0087    0.0000 C   0  0  0
    3.9019    0.7438    0.0000 C   0  0  0
    2.6014   -0.0038    0.0000 C   0  0  0
    2.5986   -1.5038    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 12 14  1
 14 15  1
  9 15  1
  5 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
  5 22  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 22 27  1
M  END
> <Name>
Molecule1888

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
230

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1909

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4277

> <KregionPAH_Count>
0

> <Molecular_Weight>
367.48126

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1912
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.9298   -5.8604    0.0000 C   0  0  0
    3.8917   -5.2586    0.0000 N   0  0  0
    2.8516   -5.8570    0.0000 C   0  0  0
    3.8934   -3.7577    0.0000 C   0  0  0
    2.5949   -3.0050    0.0000 C   0  0  0
    2.5966   -1.5042    0.0000 C   0  0  3
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8990   -0.7582    0.0000 C   0  0  0
    3.9042    0.7419    0.0000 C   0  0  0
    5.2058    1.4875    0.0000 C   0  0  0
    6.5023    0.7331    0.0000 C   0  0  0
    6.4972   -0.7669    0.0000 C   0  0  0
    5.1956   -1.5125    0.0000 N   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  6  5  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
  6 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
M  END
> <Name>
Molecule1912

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
81

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1933

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4184

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.3434

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1939
  MOLSOFT 08121118112D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.0413    2.9885    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    0.8030    2.5185    0.0000 C   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  3
   -1.4997    2.3811    0.0000 O   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3
    0.8030   -0.3650    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -5.2209   -2.4390    0.0000 O   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3
   -1.6930    0.8167    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    4.5625    0.3285    0.0000 C   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    3.3384    1.3372    0.0000 O   0  0  0
    4.5993    3.2532    0.0000 C   0  0  0
    4.5927    4.4532    0.0000 O   0  0  0
    5.9034    2.5103    0.0000 C   0  0  0
    6.9395    3.1157    0.0000 O   0  0  0
  2  1  1
  2  3  1
  4  3  1
  4  5  1
  4  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 12 14  1
 14 15  2
 16 15  1
  6 16  1
 16 10  1
 16 17  1
  7 18  1
  2 18  1
 18 19  1
 19 20  1
 21 20  1
  2 21  1
 21 22  1
 21 23  1
 23 24  2
 23 25  1
 25 26  1
M  END
> <Name>
Molecule1939

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
258

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1960

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4092

> <KregionPAH_Count>
0

> <Molecular_Weight>
360.44401

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2096
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -6.1987   10.3741    0.0000 C   0  0  0
   -5.1622    9.7694    0.0000 C   0  0  0
   -5.1681    8.2686    0.0000 N   0  0  0
   -6.4694    7.5210    0.0000 C   0  0  0
   -6.4728    6.3210    0.0000 C   0  0  0
   -3.8717    7.5123    0.0000 C   0  0  0
   -3.8775    6.0115    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 C   0  0  3
   -3.6288    3.1588    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 Cl  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  1
  7  8  1
  9  8  1
  9 10  1
  9 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  1
 18 20  2
 20 21  1
 21 22  2
 12 22  1
 16 22  1
M  END
> <Name>
Molecule2096

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
367

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2118

> <Kazius>
1

> <KaziusExpAmes>
1
1

> <KaziusIndex>
3567
4267

> <KregionPAH_Count>
0

> <Molecular_Weight>
319.87213

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2236
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  3
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  1
  9 11  2
  4 11  1
  2 12  1
 12 13  2
 12 14  1
M  END
> <Name>
Molecule2236

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
340

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2260

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4125

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.18794

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2449
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -3.8917    1.9774    0.0000 C   0  0  0
   -3.6464    3.1521    0.0000 N   0  0  0
   -4.6475    4.2692    0.0000 C   0  0  0
   -3.8944    5.5664    0.0000 N   0  0  0
   -2.4279    5.2511    0.0000 C   0  0  0
   -2.2935    3.7700    0.0000 C   0  0  0
   -0.9971    3.0138    0.0000 S   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.3066    6.2447    0.0000 N   0  3  0
   -1.5460    7.4206    0.0000 O   0  0  0
   -0.1685    5.8644    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  2  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
  8 16  2
 12 16  1
  5 17  1
 17 18  2
 17 19  1
M  CHG  2  17   1  19  -1
M  END
> <Name>
Molecule2449

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
353

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2474

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3734

> <KregionPAH_Count>
0

> <Molecular_Weight>
277.26257

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2491
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -4.9497    0.8990    0.0000 N   0  0  0
   -3.9106    1.4992    0.0000 S   0  0  0
   -3.9112    2.6992    0.0000 O   0  0  0
   -4.9500    2.0989    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 N   0  0  0
    1.2964    1.4973    0.0000 S   0  0  0
    0.2433    2.0726    0.0000 O   0  0  0
    2.3495    2.0727    0.0000 O   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6486   -1.3517    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
  7 12  1
 12 13  2
 12 14  2
  8 15  1
 15 16  2
  5 16  1
 16 17  1
M  END
> <Name>
Molecule2491

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
59

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2518

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4121

> <KregionPAH_Count>
0

> <Molecular_Weight>
295.72323

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2536
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  3
    1.5568   -2.4023    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  1
 10 12  2
  5 12  1
  2 13  1
 13 14  2
 13 15  1
M  END
> <Name>
Molecule2536

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
47

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2564

> <Kazius>
1

> <KaziusExpAmes>
0
0

> <KaziusIndex>
4113
4259

> <KregionPAH_Count>
0

> <Molecular_Weight>
211.21452

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2562
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 S   0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0
   -2.5986    0.3004    0.0000 O   0  0  0
   -2.5998    3.0012    0.0000 C   0  0  0
   -3.8993    3.7504    0.0000 C   0  0  0
   -3.9002    5.2504    0.0000 C   0  0  0
   -2.6017    6.0012    0.0000 C   0  0  0
   -2.6024    7.2012    0.0000 N   0  0  0
   -1.3022    5.2521    0.0000 C   0  0  0
   -1.3012    3.7521    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  8 10  2
  8 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 11 17  1
M  END
> <Name>
Molecule2562

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
71

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2591

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
762

> <KregionPAH_Count>
0

> <Molecular_Weight>
248.30087

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2864
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
M  END
> <Name>
Molecule2864

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
336

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2896

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2040

> <KregionPAH_Count>
0

> <Molecular_Weight>
137.13928

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2868
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 S   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
M  END
> <Name>
Molecule2868

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
8

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2901

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
136

> <KregionPAH_Count>
0

> <Molecular_Weight>
163.19485

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2933
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -3.6375   -0.9049    0.0000 O   0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0
   -3.8915   -3.7585    0.0000 C   0  0  0
   -3.8863   -5.2585    0.0000 C   0  0  0
   -2.5847   -6.0040    0.0000 C   0  0  0
   -1.2883   -5.2495    0.0000 C   0  0  0
   -1.2935   -3.7495    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  2
  3  5  1
  2  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 10 12  1
 12 13  2
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
M  END
> <Name>
Molecule2933

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
352

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2968

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3491

> <KregionPAH_Count>
0

> <Molecular_Weight>
254.28056

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2997
  MOLSOFT 08121118112D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  3
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 N   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  3
    4.1470   -8.1099    0.0000 O   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    6.4855   -9.7648    0.0000 C   0  0  0
    7.7846  -10.5149    0.0000 C   0  0  0
    9.0836   -9.7649    0.0000 C   0  0  0
   10.1228  -10.3649    0.0000 O   0  0  0
    9.0836   -8.2649    0.0000 C   0  0  0
    7.7846   -7.5149    0.0000 C   0  0  0
   10.3819   -7.5118    0.0000 C   0  0  0
   10.3802   -6.3118    0.0000 O   0  0  0
   11.4221   -8.1100    0.0000 N   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  2 11  1
 11 12  1
 13 12  1
 13 14  1
 13 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 18 20  1
 20 21  2
 15 21  1
 20 22  1
 22 23  2
 22 24  1
M  END
> <Name>
Molecule2997

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
185

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3032

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4008

> <KregionPAH_Count>
0

> <Molecular_Weight>
328.40546

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3041
  MOLSOFT 08121118112D

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.1877   -7.2109    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    6.2297   -5.4127    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 C   0  0  0
    1.5568   -2.4023    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.5291   -1.3672    0.0000 Cl  0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  7  9  1
  7 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 14 17  1
 17 18  2
 17 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 22 24  1
 24 25  2
 19 25  1
M  END
> <Name>
Molecule3041

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
198

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3076

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2257

> <KregionPAH_Count>
0

> <Molecular_Weight>
360.83134

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3064
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.0432    3.5993    0.0000 S   0  0  0
    1.0351    3.6026    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  5  9  1
  9 10  2
  9 11  1
M  END
> <Name>
Molecule3064

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
16

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3100

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3615

> <KregionPAH_Count>
0

> <Molecular_Weight>
166.2434

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3084
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  3
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 N   0  0  0
    2.5917   -6.0086    0.0000 C   0  0  0
    2.5912   -7.5095    0.0000 C   0  0  0
    1.5522   -8.1098    0.0000 Cl  0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    6.4837   -8.2663    0.0000 C   0  0  0
    6.4785   -9.7663    0.0000 C   0  0  0
    5.1769  -10.5118    0.0000 C   0  0  0
    3.8804   -9.7573    0.0000 C   0  0  0
    3.8856   -8.2573    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  2 11  1
 11 12  1
 12 13  1
 13 14  1
 11 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
M  END
> <Name>
Molecule3084

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
360

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3121

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4024

> <KregionPAH_Count>
0

> <Molecular_Weight>
303.82638

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3127
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
   10.1394   -1.3343    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    9.0969    0.4636    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 N   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  3
    5.2024   -2.6932    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.3471   -5.8487    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  2
M  END
> <Name>
Molecule3127

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
95

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3165

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3347

> <KregionPAH_Count>
0

> <Molecular_Weight>
265.34802

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3133
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4978    0.0000 C   0  0  0
   -3.8991    0.7455    0.0000 N   0  0  0
   -3.8934   -0.7554    0.0000 C   0  0  0
   -2.5913   -1.5017    0.0000 C   0  0  0
   -2.5857   -3.0025    0.0000 N   0  0  0
   -1.5446   -3.5993    0.0000 C   0  0  0
   -3.6229   -3.6061    0.0000 C   0  0  0
   -5.2003    1.4933    0.0000 C   0  0  0
   -5.2076    2.9933    0.0000 C   0  0  0
   -6.5102    3.7370    0.0000 C   0  0  0
   -7.8056    2.9808    0.0000 C   0  0  0
   -7.7984    1.4808    0.0000 C   0  0  0
   -6.4958    0.7371    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 11 13  1
  8 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
  6 20  1
 20 21  2
  3 21  1
M  END
> <Name>
Molecule3133

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
135

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3171

> <Kazius>
1

> <KaziusExpAmes>
0
0

> <KaziusIndex>
254
3931

> <KregionPAH_Count>
0

> <Molecular_Weight>
285.38401

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3141
  MOLSOFT 08121118112D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2928    2.6973    0.0000 O   0  0  0
    1.2995   -2.9981    0.0000 C   0  0  0
    0.2613   -3.5999    0.0000 O   0  0  0
    2.6003   -3.7467    0.0000 O   0  0  0
    2.6034   -5.2475    0.0000 C   0  0  0
    3.9042   -5.9961    0.0000 C   0  0  0
    3.9073   -7.4969    0.0000 N   0  0  0
    5.2064   -8.2470    0.0000 C   0  0  0
    5.2064   -9.7470    0.0000 C   0  0  0
    3.9074  -10.4970    0.0000 C   0  0  0
    2.6083   -9.7470    0.0000 C   0  0  0
    2.6083   -8.2470    0.0000 C   0  0  0
   -3.9086   -1.5029    0.0000 C   0  0  0
   -3.9097   -3.0028    0.0000 C   0  0  0
   -5.2093   -3.7519    0.0000 C   0  0  0
   -6.5078   -3.0010    0.0000 C   0  0  0
   -6.5067   -1.5010    0.0000 C   0  0  0
   -5.2071   -0.7519    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
  2 11  1
 11 12  2
  6 13  1
 13 14  2
 13 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  1
 18 23  1
  3 24  1
 24 25  2
 25 26  1
 26 27  2
 27 28  1
 28 29  2
 24 29  1
M  END
> <Name>
Molecule3141

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
254

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3179

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4010

> <KregionPAH_Count>
0

> <Molecular_Weight>
391.45959

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3412
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 N   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.4393    0.5997    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
M  END
> <Name>
Molecule3412

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
334

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3453

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
20

> <KregionPAH_Count>
0

> <Molecular_Weight>
146.23391

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3502
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -3.3560    1.3452    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.3560   -1.3452    0.0000 O   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
   -0.9991   -2.7132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -0.9991    2.7132    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  5  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
  7 11  2
 11 12  1
  2 12  1
 12 13  2
M  END
> <Name>
Molecule3502

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
338

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3544

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
582

> <KregionPAH_Count>
0

> <Molecular_Weight>
180.16402

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3529
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    8.2720    0.3756    0.0000 O   0  0  0
    7.0761    0.2776    0.0000 C   0  0  0
    6.2225    1.5111    0.0000 C   0  0  0
    4.7275    1.3885    0.0000 C   0  0  0
    4.0896    0.0290    0.0000 C   0  0  3
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.0825    2.3453    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.0907   -2.3426    0.0000 O   0  0  0
    4.9397   -1.2009    0.0000 C   0  0  0
    4.4262   -2.2855    0.0000 O   0  0  0
    6.4347   -1.0784    0.0000 N   0  0  0
  1  2  2
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
  6 15  1
 15 16  2
  5 17  1
 17 18  2
 17 19  1
  2 19  1
M  END
> <Name>
Molecule3529

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
88

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3571

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1077

> <KregionPAH_Count>
0

> <Molecular_Weight>
258.2295

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3686
  MOLSOFT 08121118112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.9600    9.2247    0.0000 C   0  0  0
    3.9520    8.2248    0.0000 C   0  0  0
    4.9865    7.6168    0.0000 C   0  0  0
    2.6467    7.4840    0.0000 N   0  3  0
    1.6121    8.0920    0.0000 C   0  0  0
    2.6346    5.9832    0.0000 C   0  0  0
    1.3293    5.2425    0.0000 C   0  0  0
    1.3173    3.7417    0.0000 O   0  0  0
    0.0120    3.0009    0.0000 C   0  0  0
   -1.0226    3.6090    0.0000 O   0  0  0
    0.0000    1.5002    0.0000 C   0  0  3
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.6564    9.0140    0.0000 C   0  0  0
    1.6213    9.6211    0.0000 C   0  0  0
    3.5257    9.5082    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  4  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 11  9  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 11 24  1
 19 24  1
  4 25  1
 25 26  1
 25 27  1
M  CHG  1   4   1
M  END
> <Name>
Molecule3686

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
228

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3730

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
787

> <KregionPAH_Count>
0

> <Molecular_Weight>
368.4892

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3742
  MOLSOFT 08121118112D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  5  0
    1.3000    0.7500    0.0000 N   0  3  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 N   0  3  0
   10.1394    0.1503    0.0000 O   0  0  0
    9.0999    1.9500    0.0000 O   0  5  0
    5.2030   -1.5008    0.0000 O   0  0  0
    6.5039   -2.2494    0.0000 N   0  3  0
    6.5063   -3.4494    0.0000 O   0  0  0
    7.5421   -1.6476    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
  6 12  1
 12 13  1
 13 14  2
 13 15  1
M  CHG  6   1  -1   2   1   9   1  11  -1  13   1  15  -1
M  END
> <Name>
Molecule3742

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
343

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3786

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1417

> <KregionPAH_Count>
0

> <Molecular_Weight>
227.0865

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3814
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -6.5543    9.4126    0.0000 C   0  0  0
   -6.5292    8.2129    0.0000 C   0  0  0
   -7.5559    7.5917    0.0000 C   0  0  0
   -5.2145    7.4890    0.0000 N   0  0  0
   -5.1832    5.9885    0.0000 C   0  0  0
   -3.8685    5.2645    0.0000 C   0  0  3
   -2.8419    5.8857    0.0000 O   0  0  0
   -3.8372    3.7640    0.0000 C   0  0  0
   -2.5225    3.0401    0.0000 O   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
 21 22  1
 10 22  1
 14 22  2
M  END
> <Name>
Molecule3814

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
150

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3859

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1741

> <KregionPAH_Count>
0

> <Molecular_Weight>
298.37947

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3883
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    6.2404   -8.1037    0.0000 C   0  0  0
    5.2012   -7.5037    0.0000 C   0  0  0
    5.2002   -6.0029    0.0000 C   0  0  0
    3.9005   -5.2525    0.0000 N   0  0  0
    3.8995   -3.7516    0.0000 C   0  0  0
    4.9385   -3.1513    0.0000 O   0  0  0
    2.5997   -3.0012    0.0000 N   0  0  0
    2.5988   -1.5004    0.0000 S   0  0  0
    3.6383   -2.0999    0.0000 O   0  0  0
    3.6378   -0.9001    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  2
  8 10  2
  8 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 11 17  1
M  END
> <Name>
Molecule3883

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
65

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3929

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2992

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.73982

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3887
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  3
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    1.2704   -2.2385    0.0000 N   0  0  0
    0.2306   -2.8375    0.0000 N   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  1
  9 11  2
  4 11  1
  2 12  1
 12 13  1
  2 14  1
 14 15  2
 14 16  1
M  END
> <Name>
Molecule3887

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
348

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3933

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1896

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.22916

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4022
  MOLSOFT 08121118112D

 29 30  0  0  0  0  0  0  0  0999 V2000
   11.4284   -5.4073    0.0000 N   0  0  0
   10.3894   -6.0076    0.0000 C   0  0  0
    9.0889   -5.2584    0.0000 C   0  0  0
    7.7894   -6.0092    0.0000 C   0  0  0
    6.4889   -5.2601    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  3
    3.8912   -5.2578    0.0000 N   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  3
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    5.1929   -3.0062    0.0000 C   0  0  0
    5.1932   -1.8062    0.0000 O   0  0  0
    6.2321   -3.6062    0.0000 O   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    4.1470   -8.1099    0.0000 O   0  0  0
    6.4855   -8.2648    0.0000 N   0  0  0
    7.8369   -7.6438    0.0000 C   0  0  0
    8.8406   -8.7585    0.0000 C   0  0  0
    8.0906  -10.0575    0.0000 C   0  0  0
    6.6233   -9.7456    0.0000 C   0  0  3
    5.5044  -10.7419    0.0000 C   0  0  0
    5.7465  -11.9172    0.0000 O   0  0  0
    4.3653  -10.3643    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  8  7  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
  8 17  1
 17 18  2
 17 19  1
  6 20  1
 20 21  2
 20 22  1
 22 23  1
 23 24  1
 24 25  1
 26 25  1
 26 22  1
 26 27  1
 27 28  2
 27 29  1
M  END
> <Name>
Molecule4022

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
251

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4070

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2504

> <KregionPAH_Count>
0

> <Molecular_Weight>
405.48793

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4099
  MOLSOFT 08121118112D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 O   0  0  0
   -2.5951    3.0039    0.0000 C   0  0  0
   -3.8933    3.7570    0.0000 C   0  0  3
   -4.9336    3.1588    0.0000 O   0  0  0
   -3.8912    5.2578    0.0000 C   0  0  0
   -5.1894    6.0109    0.0000 N   0  0  0
   -5.1873    7.5117    0.0000 C   0  0  0
   -6.2253    8.1138    0.0000 C   0  0  0
   -4.1470    8.1099    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 13 12  1
 13 14  1
 13 15  1
 15 16  1
 16 17  1
 17 18  1
 17 19  1
 10 20  1
 20 21  2
  7 21  1
 20 22  1
 22 23  2
 22 24  1
M  END
> <Name>
Molecule4099

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
187

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4148

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4246

> <KregionPAH_Count>
0

> <Molecular_Weight>
336.42592

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4106
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -3.9072    2.7019    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
    3.8942   -1.4964    0.0000 C   0  0  3
    3.8963   -2.6964    0.0000 C   0  0  0
    5.1929   -0.7441    0.0000 C   0  0  0
    6.2333   -1.3420    0.0000 O   0  0  0
    5.1908    0.4559    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  6 11  1
 11 12  2
  3 12  1
 13  8  1
 13 14  1
 13 15  1
 15 16  2
 15 17  1
M  END
> <Name>
Molecule4106

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
61

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4155

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2121

> <KregionPAH_Count>
0

> <Molecular_Weight>
230.25915

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4133
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.9395   -1.3433    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  3
   -2.6060   -6.0003    0.0000 C   0  0  0
   -2.6060   -7.5003    0.0000 N   0  0  0
   -1.3070   -8.2503    0.0000 C   0  0  0
   -0.0080   -7.5003    0.0000 C   0  0  0
   -0.0079   -6.0003    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  1
 12 11  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 12 17  1
M  END
> <Name>
Molecule4133

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
66

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4182

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2471

> <KregionPAH_Count>
0

> <Molecular_Weight>
237.29486

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4221
  MOLSOFT 08121118112D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  3
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.0438    3.5984    0.0000 O   0  0  0
    1.2946    3.7547    0.0000 O   0  0  0
    1.2921    4.9547    0.0000 C   0  0  0
    2.2637    1.8997    0.0000 C   0  0  0
    1.7485    3.3085    0.0000 C   0  0  0
    2.7108    4.4591    0.0000 C   0  0  0
    4.1885    4.2009    0.0000 C   0  0  0
    4.7037    2.7922    0.0000 C   0  0  0
    3.7414    1.6416    0.0000 C   0  0  0
    3.7469    0.1408    0.0000 N   0  3  0
    4.7880   -0.4560    0.0000 O   0  0  0
    2.8826   -0.3621    0.0000 O   0  5  0
    3.4642   -1.0046    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  5  4  1
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
 10 11  1
  6 12  1
 12 13  2
 12 14  1
 14 15  1
  5 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
 21 22  1
 22 23  2
 22 24  1
  3 25  1
M  CHG  2  22   1  24  -1
M  END
> <Name>
Molecule4221

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
199

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4270

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
734

> <KregionPAH_Count>
0

> <Molecular_Weight>
346.33462

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4347
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.1611    0.6704    0.0000 C   0  0  0
    2.7502   -0.4571    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
    1.7713   -2.1535    0.0000 C   0  0  0
    3.2417   -2.4501    0.0000 C   0  0  0
    3.7200   -3.8718    0.0000 C   0  0  0
    2.7279   -4.9969    0.0000 C   0  0  0
    1.2576   -4.7003    0.0000 C   0  0  0
    0.7792   -3.2786    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  1
  3  9  1
  9 10  2
  3 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
M  END
> <Name>
Molecule4347

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
347

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4401

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1720

> <KregionPAH_Count>
0

> <Molecular_Weight>
218.25175

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4363
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.0413    2.9885    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    0.8030    2.5185    0.0000 C   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3
    0.8030   -0.3650    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -5.2209   -2.4390    0.0000 O   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    4.5625    0.3285    0.0000 C   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    3.3371    1.3372    0.0000 O   0  0  0
    4.5984    3.2544    0.0000 C   0  0  0
    5.6339    3.8610    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 11 13  2
 13 14  1
 14 15  2
  5 15  1
  9 15  1
  6 16  1
  2 16  1
 16 17  1
 17 18  1
 19 18  1
  2 19  1
 19 20  1
 19 21  1
 21 22  3
M  END
> <Name>
Molecule4363

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
211

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4417

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4116

> <KregionPAH_Count>
0

> <Molecular_Weight>
296.40336

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4378
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -3.9072    2.7019    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.8942   -1.4964    0.0000 C   0  0  0
    5.1929   -0.7441    0.0000 C   0  0  0
    6.4942   -1.4919    0.0000 C   0  0  0
    7.5325   -0.8904    0.0000 O   0  0  0
    6.4963   -2.6919    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 11 13  1
  8 14  1
 14 15  2
 15 16  1
  6 16  1
 16 17  2
  3 17  1
M  END
> <Name>
Molecule4378

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
63

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4432

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
777

> <KregionPAH_Count>
0

> <Molecular_Weight>
228.28634

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4478
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.6100   -7.0652    0.0000 C   0  0  0
    0.6808   -5.8673    0.0000 N   0  0  0
   -0.5718   -5.0420    0.0000 C   0  0  0
   -0.4833   -3.5446    0.0000 C   0  0  0
    0.8607   -2.8697    0.0000 C   0  0  0
    0.8711   -1.3689    0.0000 C   0  0  0
    2.2245   -0.7311    0.0000 C   0  0  0
    3.3446   -1.7734    0.0000 C   0  0  0
    4.7913   -1.3067    0.0000 C   0  0  0
    5.1180    0.0933    0.0000 C   0  0  0
    4.0135    1.1200    0.0000 C   0  0  0
    2.5823    0.7000    0.0000 C   0  0  0
    1.6490    1.9290    0.0000 C   0  0  0
    0.1244    1.9290    0.0000 C   0  0  0
   -0.7934    0.7623    0.0000 C   0  0  0
   -2.2245    1.1978    0.0000 C   0  0  0
   -3.3290    0.1556    0.0000 C   0  0  0
   -3.0179   -1.2445    0.0000 C   0  0  0
   -1.5712   -1.7423    0.0000 C   0  0  0
   -0.4667   -0.7156    0.0000 C   0  0  0
    2.1103   -3.6979    0.0000 C   0  0  0
    2.0218   -5.1953    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  6 20  1
 15 20  1
  5 21  1
 21 22  1
  2 22  1
M  END
> <Name>
Molecule4478

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
154

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4532

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
266

> <KregionPAH_Count>
0

> <Molecular_Weight>
287.39813

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4524
  MOLSOFT 08121118112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.6432   -2.0994    0.0000 C   0  0  0
    2.6031   -1.5008    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 N   0  0  0
    9.0999    0.7500    0.0000 C   0  0  3
    9.1030    2.2508    0.0000 C   0  0  0
   10.1431    2.8494    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.4393    0.5997    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  3  6  1
  6  7  1
  7  8  1
  8  9  1
 10  9  1
 10 11  1
 11 12  1
 10 13  1
 13 14  1
M  END
> <Name>
Molecule4524

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
38

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4579

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4174

> <KregionPAH_Count>
0

> <Molecular_Weight>
204.30976

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4597
  MOLSOFT 08121118112D

  5  5  0  0  0  0  0  0  0  0999 V2000
   -3.0804   -0.5737    0.0000 Cl  0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  3  5  1
M  END
> <Name>
Molecule4597

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
1

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4654

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
681

> <KregionPAH_Count>
0

> <Molecular_Weight>
92.5242

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4644
  MOLSOFT 08121118112D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.3238   -0.1256    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -6.4969   -0.4591    0.0000 O   0  0  0
   -7.8003    1.4887    0.0000 C   0  0  0
   -9.0994    0.7387    0.0000 C   0  0  0
  -10.3984    1.4886    0.0000 C   0  0  0
  -10.3985    2.9886    0.0000 C   0  0  0
  -11.4377    3.5886    0.0000 F   0  0  0
   -9.0995    3.7387    0.0000 C   0  0  0
   -7.8004    2.9887    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    1.2643   -2.2302    0.0000 C   0  0  0
    2.5453   -3.0105    0.0000 C   0  0  0
    2.5101   -4.5101    0.0000 C   0  0  0
    1.1938   -5.2294    0.0000 C   0  0  0
    1.1656   -6.4291    0.0000 Cl  0  0  0
   -0.0872   -4.4491    0.0000 C   0  0  0
   -0.0520   -2.9495    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 11 17  1
  5 18  1
 18 19  1
  2 19  1
  2 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 23 25  1
 25 26  2
 20 26  1
M  END
> <Name>
Molecule4644

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
216

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4701

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1144

> <KregionPAH_Count>
0

> <Molecular_Weight>
375.86422

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4794
  MOLSOFT 08121118112D

 18 17  0  0  0  0  0  0  0  0999 V2000
    3.9007   -3.4520    0.0000 C   0  0  0
    3.9007   -2.2520    0.0000 C   0  0  0
    5.2000   -1.5007    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    5.2000    1.2000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    1.9500    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
    9.0999    1.9500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 N   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.7393    0.1503    0.0000 C   0  0  0
   11.6999    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  4  3  1
  4  5  1
  4  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
  4 11  1
 11 12  1
 12 13  1
 13 14  2
 13 15  1
 15 16  1
 16 17  1
 16 18  1
M  END
> <Name>
Molecule4794

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
78

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4852

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
775

> <KregionPAH_Count>
0

> <Molecular_Weight>
260.32996

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4872
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.9987    2.7921    0.0000 O   0  0  0
    0.9876    1.5922    0.0000 C   0  0  3
    2.1968    0.6852    0.0000 C   0  0  0
    1.7333   -0.7256    0.0000 O   0  0  0
    0.2217   -0.7054    0.0000 C   0  0  3
   -0.9876   -1.5720    0.0000 C   0  0  3
   -2.1968   -0.7054    0.0000 C   0  0  0
   -1.7333    0.7457    0.0000 O   0  0  0
   -0.2419    0.7054    0.0000 C   0  0  3
   -0.9907   -3.0706    0.0000 O   0  0  0
   -2.2915   -3.8191    0.0000 N   0  3  0
   -2.2940   -5.0191    0.0000 O   0  0  0
   -3.3297   -3.2173    0.0000 O   0  5  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  1
  9  8  1
  2  9  1
  5  9  1
  6 10  1
 10 11  1
 11 12  2
 11 13  1
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule4872

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
49

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4932

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1121

> <KregionPAH_Count>
0

> <Molecular_Weight>
191.13876

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4878
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2311   -3.8686    0.0000 C   0  0  0
    1.0360   -2.6846    0.0000 O   0  0  0
    2.1958   -1.7324    0.0000 C   0  0  0
    3.5858   -2.2562    0.0000 C   0  0  0
    4.8146   -1.3295    0.0000 C   0  0  0
    5.9339   -1.7622    0.0000 O   0  0  0
    4.5325    0.1612    0.0000 C   0  0  0
    3.1426    0.7051    0.0000 C   0  0  3
    2.9647    1.8918    0.0000 C   0  0  0
    1.9742   -0.2216    0.0000 C   0  0  3
    1.0878   -1.4303    0.0000 O   0  0  0
   -0.3022   -0.9669    0.0000 C   0  0  0
   -1.6519   -1.7324    0.0000 C   0  0  0
   -1.6597   -2.9324    0.0000 Cl  0  0  0
   -2.9613   -0.9669    0.0000 C   0  0  0
   -4.2709   -1.7002    0.0000 O   0  0  0
   -5.3024   -1.0870    0.0000 C   0  0  0
   -2.9613    0.5036    0.0000 C   0  0  0
   -1.6519    1.2490    0.0000 C   0  0  0
   -1.6743    2.7497    0.0000 O   0  0  0
   -2.7221    3.3347    0.0000 C   0  0  0
   -0.3022    0.5036    0.0000 C   0  0  0
    1.0878    0.9468    0.0000 C   0  0  0
    1.4500    2.0908    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  5  7  1
  8  7  1
  8  9  1
  8 10  1
 10  3  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  1
 16 17  1
 15 18  2
 18 19  1
 19 20  1
 20 21  1
 19 22  2
 12 22  1
 22 23  1
 10 23  1
 23 24  2
M  END
> <Name>
Molecule4878

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
190

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4938

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1617

> <KregionPAH_Count>
0

> <Molecular_Weight>
352.76627

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5013
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.8920   -4.9577    0.0000 C   0  0  0
    3.8934   -3.7577    0.0000 O   0  0  0
    2.5949   -3.0050    0.0000 C   0  0  0
    1.5548   -3.6035    0.0000 O   0  0  0
    2.5966   -1.5042    0.0000 C   0  0  3
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
    3.8990   -0.7582    0.0000 C   0  0  0
    3.9042    0.7419    0.0000 C   0  0  0
    5.2058    1.4875    0.0000 C   0  0  0
    6.5023    0.7331    0.0000 C   0  0  0
    6.4972   -0.7669    0.0000 C   0  0  0
    5.1956   -1.5125    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  5  3  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
  6 11  1
  5 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
M  END
> <Name>
Molecule5013

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0
0

> <BrambillaIndex>
67
68

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5075

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4005

> <KregionPAH_Count>
0

> <Molecular_Weight>
233.30616

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5091
  MOLSOFT 08121118112D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  3
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.0438    3.5984    0.0000 O   0  0  0
    1.2946    3.7547    0.0000 O   0  0  0
    1.2915    5.2556    0.0000 C   0  0  0
    2.5893    6.0095    0.0000 C   0  0  0
    2.5868    7.2095    0.0000 O   0  0  0
    3.6299    5.4120    0.0000 C   0  0  0
    2.2637    1.8997    0.0000 C   0  0  0
    1.7485    3.3085    0.0000 C   0  0  0
    2.7108    4.4591    0.0000 C   0  0  0
    4.1885    4.2009    0.0000 C   0  0  0
    4.7037    2.7922    0.0000 C   0  0  0
    3.7414    1.6416    0.0000 C   0  0  0
    3.7469    0.1408    0.0000 N   0  3  0
    4.7880   -0.4560    0.0000 O   0  0  0
    2.8826   -0.3621    0.0000 O   0  5  0
    3.4642   -1.0046    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  5  4  1
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
 10 11  1
  6 12  1
 12 13  2
 12 14  1
 14 15  1
 15 16  1
 16 17  2
 16 18  1
  5 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 19 24  1
 24 25  1
 25 26  2
 25 27  1
  3 28  1
M  CHG  2  25   1  27  -1
M  END
> <Name>
Molecule5091

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
240

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5154

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2186

> <KregionPAH_Count>
0

> <Molecular_Weight>
388.3713

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5097
  MOLSOFT 08121118112D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -0.6453   -7.9670    0.0000 C   0  0  0
    0.0570   -8.9400    0.0000 N   0  0  0
    1.5502   -8.7888    0.0000 C   0  0  0
    2.4298  -10.0049    0.0000 C   0  0  0
    1.8174  -11.3750    0.0000 N   0  3  0
    2.5207  -12.3473    0.0000 O   0  0  0
    0.6238  -11.4984    0.0000 O   0  5  0
    2.1626   -7.4186    0.0000 N   0  0  0
    1.2830   -6.2026    0.0000 C   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    1.0157   -3.6164    0.0000 S   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 C   0  0  0
   -1.3040    3.5228    0.0000 N   0  0  0
   -1.3065    4.7228    0.0000 C   0  0  0
   -2.3421    2.9209    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  5  7  1
  3  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 17 19  1
 15 20  2
 20 21  1
 13 21  2
M  CHG  2   5   1   7  -1
M  END
> <Name>
Molecule5097

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
138

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5160

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4314

> <KregionPAH_Count>
0

> <Molecular_Weight>
314.40378

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5100
  MOLSOFT 08121118112D

 33 35  0  0  0  0  0  0  0  0999 V2000
    8.7095    2.4163    0.0000 C   0  0  0
    9.3210    1.3838    0.0000 C   0  0  0
    8.5858    0.0753    0.0000 O   0  0  0
    9.3506   -1.2160    0.0000 C   0  0  0
   10.5505   -1.2024    0.0000 O   0  0  0
    8.6154   -2.5245    0.0000 C   0  0  3
    9.3787   -3.8167    0.0000 C   0  0  0
   10.8794   -3.8027    0.0000 C   0  0  0
   11.6427   -5.0949    0.0000 C   0  0  0
   13.1427   -5.0832    0.0000 C   0  0  0
   13.9030   -6.3762    0.0000 C   0  0  0
   13.1633   -7.6812    0.0000 C   0  0  0
   11.6633   -7.6930    0.0000 C   0  0  0
   10.9031   -6.4000    0.0000 C   0  0  0
    7.1146   -2.5384    0.0000 N   0  0  0
    6.3513   -1.2462    0.0000 C   0  0  3
    6.9413   -0.2013    0.0000 C   0  0  0
    4.8506   -1.2602    0.0000 C   0  0  0
    4.2606   -2.3052    0.0000 O   0  0  0
    4.0872    0.0320    0.0000 N   0  0  0
    4.8278    1.3374    0.0000 C   0  0  0
    6.3286    1.3497    0.0000 C   0  0  0
    6.9207    2.3935    0.0000 O   0  0  0
    6.9368    0.3153    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  3
    1.7138    1.2033    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  6  4  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
  6 15  1
 16 15  1
 16 17  1
 16 18  1
 18 19  2
 18 20  1
 20 21  1
 21 22  1
 22 23  2
 22 24  1
 25 20  1
 25 26  1
 26 27  1
 27 28  2
 28 29  1
 29 30  2
 30 31  1
 31 32  2
 27 32  1
 32 33  1
 25 33  1
M  END
> <Name>
Molecule5100

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
295

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5163

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2058

> <KregionPAH_Count>
0

> <Molecular_Weight>
452.54267

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5117
  MOLSOFT 08121118112D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.3606   -2.8684    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    1.3877   -3.5218    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    4.0872    0.0382    0.0000 C   0  0  0
    4.8208    1.3475    0.0000 C   0  0  0
    6.3215    1.3677    0.0000 C   0  0  3
    6.9352    0.3365    0.0000 O   0  0  0
    7.0552    2.6770    0.0000 C   0  0  0
    8.5559    2.6972    0.0000 C   0  0  3
    9.1695    1.6660    0.0000 O   0  0  0
    9.2896    4.0065    0.0000 C   0  0  0
   10.7903    4.0267    0.0000 C   0  0  0
   11.3769    5.0735    0.0000 O   0  0  0
   11.4039    2.9954    0.0000 O   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.1749    2.6315    0.0000 C   0  0  0
    1.2517    3.8078    0.0000 C   0  0  0
    1.8114    5.1995    0.0000 C   0  0  0
    3.2965    5.4106    0.0000 C   0  0  0
    3.7442    6.5239    0.0000 F   0  0  0
    4.2218    4.2301    0.0000 C   0  0  0
    3.6621    2.8384    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  8  7  1
  8  9  1
  8 10  1
 11 10  1
 11 12  1
 11 13  1
 13 14  1
 14 15  2
 14 16  1
  5 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 21 23  1
 23 24  2
 18 24  1
 17 25  1
 25 26  2
 26 27  1
 27 28  2
 28 29  1
 29 30  2
  4 30  1
 25 30  1
M  END
> <Name>
Molecule5117

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
263

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5180

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2008

> <KregionPAH_Count>
0

> <Molecular_Weight>
411.46594

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5121
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    5.1877   -7.2109    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5568   -2.4023    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  6  8  1
  6  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
 10 16  1
M  END
> <Name>
Molecule5121

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
55

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5184

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3726

> <KregionPAH_Count>
0

> <Molecular_Weight>
242.6987

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5162
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.8969    0.4545    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    4.9395   -1.3433    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3092   -5.2494    0.0000 C   0  0  0
   -0.2720   -5.8530    0.0000 Cl  0  0  0
   -2.6108   -5.9949    0.0000 C   0  0  0
   -3.9072   -5.2404    0.0000 C   0  0  0
   -3.9020   -3.7404    0.0000 C   0  0  0
   -2.6004   -2.9949    0.0000 C   0  0  0
   -2.5963   -1.7949    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
 16 17  1
 17 18  2
 12 18  1
 18 19  1
M  END
> <Name>
Molecule5162

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
86

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5226

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4197

> <KregionPAH_Count>
0

> <Molecular_Weight>
296.14864

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5184
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -3.5737   -3.3991    0.0000 C   0  0  0
   -2.5225   -2.8202    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 O   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  3
    1.1708   -2.0228    0.0000 C   0  0  0
    1.1661   -3.2228    0.0000 C   0  0  0
    3.7709   -2.0306    0.0000 C   0  0  0
    5.0733   -1.2849    0.0000 C   0  0  0
    6.1107   -1.8879    0.0000 O   0  0  0
    5.0772   -0.0849    0.0000 O   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 12 11  1
 12 13  1
 13 14  1
 12 15  1
 15 16  1
 16 17  2
 16 18  1
 12 19  1
  8 19  2
 19 20  1
 20 21  1
  3 21  1
  7 21  2
M  END
> <Name>
Molecule5184

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
131

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5248

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3476

> <KregionPAH_Count>
0

> <Molecular_Weight>
287.35354

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5238
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    4.9336   -3.1588    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  3  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 11 13  1
M  CHG  1  11   1
M  END
> <Name>
Molecule5238

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
30

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5305

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4171

> <KregionPAH_Count>
0

> <Molecular_Weight>
181.21172

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5275
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -5.1634    9.4686    0.0000 C   0  0  0
   -5.1681    8.2686    0.0000 C   0  0  0
   -6.2098    7.6730    0.0000 C   0  0  0
   -6.2049    8.8728    0.0000 C   0  0  0
   -3.8717    7.5123    0.0000 N   0  0  0
   -3.8775    6.0115    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  3
   -1.5395    5.8509    0.0000 O   0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  3
    3.6321   -1.3486    0.0000 O   0  0  0
    2.5929    0.7486    0.0000 C   0  0  3
    3.6321    1.3486    0.0000 O   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 17 16  1
 17 18  1
 17 19  1
 19 20  1
 19 21  1
 21 22  1
 11 22  1
 15 22  2
M  END
> <Name>
Molecule5275

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
148

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5342

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
132

> <KregionPAH_Count>
0

> <Molecular_Weight>
309.40058

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5296
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.2253   -8.1139    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    4.1470   -8.1099    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 N   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  3
    4.9336   -3.1588    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -4.9395    1.3433    0.0000 O   0  0  0
   -3.8969   -0.4545    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  2
 15 17  1
 13 18  1
 18 19  2
 10 19  1
M  END
> <Name>
Molecule5296

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
93

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5363

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2297

> <KregionPAH_Count>
0

> <Molecular_Weight>
266.33607

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5305
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.3560    1.3452    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.3560   -1.3452    0.0000 O   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
   -0.9991   -2.7132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.0825    2.3453    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -0.9991    2.7132    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  5  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 10 12  1
  7 12  2
 12 13  1
  2 13  1
 13 14  2
M  END
> <Name>
Molecule5305

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
341

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5372

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2900

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.1906

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5322
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
   10.5796   -3.8052    0.0000 C   0  0  0
    9.3797   -3.8167    0.0000 C   0  0  0
    8.6161   -2.5246    0.0000 N   0  0  0
    9.3509   -1.2160    0.0000 C   0  0  0
    8.7392   -0.1836    0.0000 C   0  0  0
    7.1153   -2.5390    0.0000 C   0  0  0
    6.3517   -1.2470    0.0000 C   0  0  0
    4.8509   -1.2613    0.0000 C   0  0  0
    4.0873    0.0307    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  3
    1.7138    1.2033    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    4.8274    1.3364    0.0000 C   0  0  0
    4.0672    2.6297    0.0000 C   0  0  0
    4.8068    3.9346    0.0000 C   0  0  0
    6.3068    3.9465    0.0000 C   0  0  0
    7.0671    2.6535    0.0000 C   0  0  0
    6.3274    1.3485    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  1
  7  8  1
  8  9  1
 10  9  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 10 18  1
  9 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 19 24  1
M  END
> <Name>
Molecule5322

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
188

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5389

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4242

> <KregionPAH_Count>
0

> <Molecular_Weight>
322.487

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5332
  MOLSOFT 08121118112D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    2.5969   -1.5008    0.0000 C   0  0  0
    1.5568   -2.0994    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 S   0  0  0
    5.2000    0.0000    0.0000 S   0  0  0
    6.5000    0.7500    0.0000 S   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    7.7999   -1.2000    0.0000 S   0  0  0
    9.0999    0.7500    0.0000 N   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.4393    0.5997    0.0000 C   0  0  0
    9.1030    2.2508    0.0000 C   0  0  0
   10.1431    2.8494    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  1
 13 14  1
 12 15  1
 15 16  1
M  END
> <Name>
Molecule5332

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
54

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5399

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3483

> <KregionPAH_Count>
0

> <Molecular_Weight>
296.5392

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5333
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.3232   -2.7755    0.0000 C   0  0  0
    0.7442   -1.6517    0.0000 N   0  0  0
    2.2325   -1.4158    0.0000 C   0  0  0
    2.9416   -2.3838    0.0000 O   0  0  0
    2.9404    0.0000    0.0000 C   0  0  0
    2.2507    1.3976    0.0000 N   0  0  0
    0.7805    1.6880    0.0000 C   0  0  0
    0.2833    3.1040    0.0000 C   0  0  0
    1.2700    4.2341    0.0000 C   0  0  0
    0.7844    5.6533    0.0000 C   0  0  0
   -0.6875    5.9424    0.0000 C   0  0  0
   -1.6738    4.8122    0.0000 C   0  0  0
   -1.1882    3.3930    0.0000 C   0  0  0
   -1.9772    2.4889    0.0000 F   0  0  0
    0.0000    0.7623    0.0000 C   0  0  0
   -1.4884    1.5247    0.0000 C   0  0  0
   -2.8315    0.7623    0.0000 C   0  0  0
   -2.8315   -0.7623    0.0000 C   0  0  0
   -1.4884   -1.5247    0.0000 C   0  0  0
    0.0000   -0.7623    0.0000 C   0  0  0
   -4.1323    1.5102    0.0000 N   0  3  0
   -5.1707    0.9088    0.0000 O   0  0  0
   -4.1342    2.7102    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
  7 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  2 20  1
 15 20  1
 17 21  1
 21 22  2
 21 23  1
M  CHG  2  21   1  23  -1
M  END
> <Name>
Molecule5333

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
172

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5400

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
568

> <KregionPAH_Count>
0

> <Molecular_Weight>
313.28318

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5404
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -5.1634    9.4686    0.0000 C   0  0  0
   -5.1681    8.2686    0.0000 C   0  0  0
   -6.2098    7.6730    0.0000 C   0  0  0
   -3.8717    7.5123    0.0000 N   0  0  0
   -3.8775    6.0115    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  3
   -1.5395    5.8509    0.0000 O   0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 10 19  1
 14 19  1
M  END
> <Name>
Molecule5404

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
94

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5473

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1228

> <KregionPAH_Count>
0

> <Molecular_Weight>
259.34344

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5427
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    8.8391   -0.9098    0.0000 C   0  0  0
    7.7988   -1.5080    0.0000 N   0  0  0
    7.7970   -2.7080    0.0000 C   0  0  0
    6.4999   -0.7561    0.0000 C   0  0  0
    5.1988   -1.5042    0.0000 C   0  0  0
    3.8999   -0.7523    0.0000 O   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  3
    2.5999   -0.3004    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    2.5996   -3.0013    0.0000 C   0  0  0
    1.3010   -3.7520    0.0000 C   0  0  0
    1.3018   -5.2520    0.0000 C   0  0  0
    2.6012   -6.0013    0.0000 C   0  0  0
    3.8998   -5.2506    0.0000 C   0  0  0
    3.8990   -3.7506    0.0000 N   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
  7 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
M  END
> <Name>
Molecule5427

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
112

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5496

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4162

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.36938

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5440
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.2387   -0.8917    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    3.8969    0.4545    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 O   0  0  0
   -2.5951    3.0039    0.0000 C   0  0  0
   -3.8933    3.7570    0.0000 C   0  0  0
   -3.8916    4.9570    0.0000 O   0  0  0
   -4.9336    3.1588    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 13 15  1
 10 16  1
 16 17  1
 16 18  2
  7 18  1
 18 19  1
M  END
> <Name>
Molecule5440

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
96

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5509

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
271

> <KregionPAH_Count>
0

> <Molecular_Weight>
303.13798

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5442
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.5984   -2.7004    0.0000 N   0  0  0
    2.5988   -1.5004    0.0000 S   0  0  0
    3.6384   -0.9011    0.0000 O   0  0  0
    3.6377   -2.1009    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0031    3.0008    0.0000 C   0  0  0
    1.0432    3.5994    0.0000 O   0  0  0
   -1.0351    3.6026    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.5517    0.8722    0.0000 O   0  0  0
   -7.5554    1.9869    0.0000 C   0  0  0
   -6.8054    3.2859    0.0000 C   0  0  0
   -5.3382    2.9741    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  8 10  1
  7 11  2
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  2
 17 18  1
 14 18  2
 11 19  1
 19 20  2
  5 20  1
 20 21  1
M  END
> <Name>
Molecule5442

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
126

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5511

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2290

> <KregionPAH_Count>
0

> <Molecular_Weight>
330.74414

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5505
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -5.1933    2.7032    0.0000 C   0  0  0
   -5.1950    1.5032    0.0000 C   0  0  0
   -6.2352    0.9050    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 N   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    4.9360   -1.3500    0.0000 N   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
    5.1950    1.5032    0.0000 C   0  0  0
    5.1933    2.7032    0.0000 O   0  0  0
    6.2352    0.9050    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 11 13  2
 13 14  1
 14 15  2
  9 15  1
 15 16  1
 16 17  2
 16 18  1
  7 18  1
 18 19  2
  4 19  1
 13 20  1
 20 21  2
 20 22  1
M  END
> <Name>
Molecule5505

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
151

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5578

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3147

> <KregionPAH_Count>
0

> <Molecular_Weight>
298.29335

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5575
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.3232   -2.7755    0.0000 C   0  0  0
    0.7442   -1.6517    0.0000 N   0  0  0
    2.2325   -1.4158    0.0000 C   0  0  0
    2.9416   -2.3838    0.0000 O   0  0  0
    2.9404    0.0000    0.0000 C   0  0  0
    2.2507    1.3976    0.0000 N   0  0  0
    0.7805    1.6880    0.0000 C   0  0  0
    0.2833    3.1040    0.0000 C   0  0  0
   -1.1882    3.3930    0.0000 C   0  0  0
   -1.6738    4.8122    0.0000 C   0  0  0
   -0.6875    5.9424    0.0000 C   0  0  0
    0.7844    5.6533    0.0000 C   0  0  0
    1.2700    4.2341    0.0000 C   0  0  0
    0.0000    0.7623    0.0000 C   0  0  0
   -1.4884    1.5247    0.0000 C   0  0  0
   -2.8315    0.7623    0.0000 C   0  0  0
   -3.8685    1.3662    0.0000 Cl  0  0  0
   -2.8315   -0.7623    0.0000 C   0  0  0
   -1.4884   -1.5247    0.0000 C   0  0  0
    0.0000   -0.7623    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
  7 14  1
 14 15  2
 15 16  1
 16 17  1
 16 18  2
 18 19  1
 19 20  2
  2 20  1
 14 20  1
M  END
> <Name>
Molecule5575

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
356

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5651

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
905

> <KregionPAH_Count>
0

> <Molecular_Weight>
284.74022

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5639
  MOLSOFT 08121118112D

 27 33  0  0  0  0  0  0  0  0999 V2000
   -2.4800    0.0300    0.0000 C   0  0  0
   -2.4800   -1.1700    0.0000 C   0  0  3
   -3.7400   -0.2400    0.0000 C   0  0  0
   -5.0000   -1.1700    0.0000 C   0  0  0
   -5.0000   -2.8100    0.0000 C   0  0  0
   -6.0549   -3.3821    0.0000 O   0  0  0
   -3.7400   -3.6300    0.0000 C   0  0  0
   -2.4800   -2.8100    0.0000 C   0  0  0
   -1.2200   -3.6300    0.0000 C   0  0  3
    0.0200   -4.0900    0.0000 C   0  0  0
    0.0200   -2.8100    0.0000 C   0  0  3
    0.0200   -1.1700    0.0000 C   0  0  3
   -1.2200   -0.2400    0.0000 C   0  0  3
   -1.2200    1.3800    0.0000 C   0  0  0
    0.0200    2.1900    0.0000 C   0  0  0
    1.2900    1.3800    0.0000 C   0  0  3
    1.4385    2.5708    0.0000 C   0  0  0
    1.2900   -0.2400    0.0000 C   0  0  3
    2.6800   -0.7100    0.0000 C   0  0  3
    4.3700   -0.7100    0.0000 C   0  0  0
    3.5300    0.5600    0.0000 C   0  0  3
    2.6800    1.8400    0.0000 C   0  0  3
    1.8500    3.0100    0.0000 C   0  0  0
    2.6800    4.2900    0.0000 C   0  0  0
    4.0800    3.9300    0.0000 C   0  0  0
    5.0283    4.6653    0.0000 O   0  0  0
    4.0800    2.1900    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  2  8  1
  9  8  1
  9 10  1
 11 10  1
  9 11  1
 11 12  1
 12 13  1
  2 13  1
 13 14  1
 14 15  1
 16 15  1
 16 17  1
 16 18  1
 12 18  1
 18 19  1
 19 20  1
 21 20  1
 19 21  1
 21 22  1
 16 22  1
 22 23  1
 23 24  1
 24 25  1
 25 26  2
 25 27  1
 22 27  1
M  END
> <Name>
Molecule5639

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
269

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5715

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
898

> <KregionPAH_Count>
0

> <Molecular_Weight>
366.49319

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
2

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5668
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3092   -5.2494    0.0000 C   0  0  0
   -2.6108   -5.9949    0.0000 C   0  0  0
   -3.9072   -5.2404    0.0000 C   0  0  0
   -3.9020   -3.7404    0.0000 C   0  0  0
   -2.6004   -2.9949    0.0000 C   0  0  0
   -5.1992   -2.9856    0.0000 C   0  0  0
   -6.2409   -3.5813    0.0000 F   0  0  0
   -5.1947   -1.7856    0.0000 F   0  0  0
   -6.2361   -2.3815    0.0000 F   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  4  9  2
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 15 17  1
 17 18  1
 17 19  1
 17 20  1
M  END
> <Name>
Molecule5668

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
124

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5744

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3647

> <KregionPAH_Count>
0

> <Molecular_Weight>
282.21796

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5737
  MOLSOFT 08121118112D

 44 49  0  0  0  0  0  0  0  0999 V2000
    3.6222    5.3315    0.0000 C   0  0  0
    4.4331    4.4469    0.0000 O   0  0  0
    3.9833    3.0154    0.0000 C   0  0  3
    5.0132    1.8986    0.0000 C   0  0  3
    4.5417    0.4715    0.0000 C   0  0  0
    3.0650    0.1365    0.0000 C   0  0  3
    2.6183   -1.2781    0.0000 C   0  0  0
    1.1416   -1.6132    0.0000 N   0  0  0
    0.6949   -3.0154    0.0000 C   0  0  0
   -0.7818   -3.3504    0.0000 C   0  0  0
   -1.7993   -2.2336    0.0000 C   0  0  0
   -1.3402   -0.8190    0.0000 C   0  0  0
   -2.5314    0.0372    0.0000 N   0  0  0
   -3.7475   -0.7942    0.0000 C   0  0  0
   -5.1993   -0.4964    0.0000 C   0  0  0
   -6.2169   -1.5635    0.0000 C   0  0  0
   -7.6733   -1.2007    0.0000 O   0  0  0
   -8.5074   -2.0635    0.0000 C   0  0  0
   -5.7950   -3.0154    0.0000 C   0  0  0
   -4.3183   -3.3504    0.0000 C   0  0  0
   -3.2884   -2.2336    0.0000 C   0  0  0
    0.1365   -0.5088    0.0000 C   0  0  3
    0.5708    0.9059    0.0000 C   0  0  0
    2.0599    1.2533    0.0000 C   0  0  3
    2.4818    2.6803    0.0000 C   0  0  3
    1.4500    3.7698    0.0000 C   0  0  0
    0.2830    3.4903    0.0000 O   0  0  0
    1.8766    5.2087    0.0000 O   0  0  0
    1.0513    6.0799    0.0000 C   0  0  0
    6.4814    2.2084    0.0000 O   0  0  0
    7.4846    1.0922    0.0000 C   0  0  0
    7.1125   -0.0486    0.0000 O   0  0  0
    8.9531    1.4020    0.0000 C   0  0  0
    9.9575    0.2879    0.0000 C   0  0  0
   11.4246    0.6005    0.0000 C   0  0  0
   12.4271   -0.5164    0.0000 O   0  0  0
   12.0553   -1.6573    0.0000 C   0  0  0
   11.8873    2.0273    0.0000 C   0  0  0
   13.3546    2.3432    0.0000 O   0  0  0
   13.7232    3.4852    0.0000 C   0  0  0
   10.8831    3.1415    0.0000 C   0  0  0
   11.3432    4.5701    0.0000 O   0  0  0
   10.5385    5.4603    0.0000 C   0  0  0
    9.4160    2.8289    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 17 18  1
 16 19  2
 19 20  1
 20 21  2
 11 21  1
 14 21  1
 22 12  1
 22  8  1
 22 23  1
 24 23  1
  6 24  1
 24 25  1
  3 25  1
 25 26  1
 26 27  2
 26 28  1
 28 29  1
  4 30  1
 30 31  1
 31 32  2
 31 33  1
 33 34  2
 34 35  1
 35 36  1
 36 37  1
 35 38  2
 38 39  1
 39 40  1
 38 41  1
 41 42  1
 42 43  1
 41 44  2
 33 44  1
M  END
> <Name>
Molecule5737

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
325

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5814

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4096

> <KregionPAH_Count>
0

> <Molecular_Weight>
608.67869

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5775
  MOLSOFT 08121118112D

 46 51  0  0  0  0  0  0  0  0999 V2000
    3.6222    5.3315    0.0000 C   0  0  0
    4.4331    4.4469    0.0000 O   0  0  0
    3.9833    3.0154    0.0000 C   0  0  3
    5.0132    1.8986    0.0000 C   0  0  3
    4.5417    0.4715    0.0000 C   0  0  0
    3.0650    0.1365    0.0000 C   0  0  3
    2.6183   -1.2781    0.0000 C   0  0  0
    1.1416   -1.6132    0.0000 N   0  0  0
    0.6949   -3.0154    0.0000 C   0  0  0
   -0.7818   -3.3504    0.0000 C   0  0  0
   -1.7993   -2.2336    0.0000 C   0  0  0
   -1.3402   -0.8190    0.0000 C   0  0  0
   -2.5314    0.0372    0.0000 N   0  0  0
   -3.7475   -0.7942    0.0000 C   0  0  0
   -5.1993   -0.4964    0.0000 C   0  0  0
   -6.2169   -1.5635    0.0000 C   0  0  0
   -7.6733   -1.2007    0.0000 O   0  0  0
   -8.5074   -2.0635    0.0000 C   0  0  0
   -5.7950   -3.0154    0.0000 C   0  0  0
   -4.3183   -3.3504    0.0000 C   0  0  0
   -3.2884   -2.2336    0.0000 C   0  0  0
    0.1365   -0.5088    0.0000 C   0  0  3
    0.5708    0.9059    0.0000 C   0  0  0
    2.0599    1.2533    0.0000 C   0  0  3
    2.4818    2.6803    0.0000 C   0  0  3
    1.4500    3.7698    0.0000 C   0  0  0
    0.2830    3.4903    0.0000 O   0  0  0
    1.8766    5.2087    0.0000 O   0  0  0
    1.0513    6.0799    0.0000 C   0  0  0
    6.4814    2.2084    0.0000 O   0  0  0
    7.4846    1.0922    0.0000 C   0  0  0
    7.1125   -0.0486    0.0000 O   0  0  0
    8.9531    1.4020    0.0000 C   0  0  0
    9.9564    0.2858    0.0000 C   0  0  0
   11.4249    0.5956    0.0000 C   0  0  0
   12.4293   -0.5185    0.0000 C   0  0  0
   13.8963   -0.2059    0.0000 C   0  0  0
   14.8989   -1.3228    0.0000 O   0  0  0
   14.5270   -2.4637    0.0000 C   0  0  0
   14.3591    1.2210    0.0000 C   0  0  0
   15.8263    1.5368    0.0000 O   0  0  0
   16.1949    2.6788    0.0000 C   0  0  0
   13.3548    2.3351    0.0000 C   0  0  0
   13.8149    3.7637    0.0000 O   0  0  0
   13.0102    4.6539    0.0000 C   0  0  0
   11.8878    2.0225    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 17 18  1
 16 19  2
 19 20  1
 20 21  2
 11 21  1
 14 21  1
 22 12  1
 22  8  1
 22 23  1
 24 23  1
  6 24  1
 24 25  1
  3 25  1
 25 26  1
 26 27  2
 26 28  1
 28 29  1
  4 30  1
 30 31  1
 31 32  2
 31 33  1
 33 34  2
 34 35  1
 35 36  2
 36 37  1
 37 38  1
 38 39  1
 37 40  2
 40 41  1
 41 42  1
 40 43  1
 43 44  1
 44 45  1
 43 46  2
 35 46  1
M  END
> <Name>
Molecule5775

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
327

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5853

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4064

> <KregionPAH_Count>
0

> <Molecular_Weight>
634.71598

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5776
  MOLSOFT 08121118112D

 24 25  0  0  0  0  0  0  0  0999 V2000
    8.8384   -0.9027    0.0000 C   0  0  0
    7.7988   -1.5020    0.0000 C   0  0  0
    7.7984   -2.7020    0.0000 C   0  0  0
    6.4990   -0.7516    0.0000 N   0  0  0
    5.1988   -1.5012    0.0000 C   0  0  0
    5.1984   -2.7012    0.0000 O   0  0  0
    3.8990   -0.7508    0.0000 N   0  0  0
    2.5988   -1.5004    0.0000 S   0  0  0
    2.5984   -2.7004    0.0000 O   0  0  0
    3.6377   -2.1009    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3092   -5.2494    0.0000 C   0  0  0
   -2.6108   -5.9949    0.0000 C   0  0  0
   -3.9072   -5.2404    0.0000 C   0  0  0
   -3.9020   -3.7404    0.0000 C   0  0  0
   -4.9392   -3.1369    0.0000 C   0  0  0
   -2.6004   -2.9949    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  2
  8 10  2
  8 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 11 16  2
 16 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  1
 22 24  2
 18 24  1
M  END
> <Name>
Molecule5776

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
183

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5854

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2045

> <KregionPAH_Count>
0

> <Molecular_Weight>
348.42

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5878
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.1611    0.6704    0.0000 C   0  0  0
    2.7502   -0.4571    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
    1.7713   -2.1535    0.0000 C   0  0  0
    3.2417   -2.4501    0.0000 C   0  0  0
    3.7200   -3.8718    0.0000 C   0  0  0
    2.7279   -4.9969    0.0000 C   0  0  0
    1.2576   -4.7003    0.0000 C   0  0  0
    0.7792   -3.2786    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  1
  3 10  1
 10 11  2
  3 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
M  END
> <Name>
Molecule5878

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
349

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5958

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1416

> <KregionPAH_Count>
0

> <Molecular_Weight>
232.23528

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6074
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  3
   -2.6024    2.6977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -4.9395    1.3433    0.0000 O   0  0  0
   -3.8969   -0.4545    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 11  8  1
 11 12  1
 11 13  1
 13 14  2
 13 15  1
M  END
> <Name>
Molecule6074

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
44

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6158

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2677

> <KregionPAH_Count>
0

> <Molecular_Weight>
206.28082

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6101
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -0.3653   -3.4291    0.0000 C   0  0  0
    0.6840   -2.8471    0.0000 C   0  0  0
    2.0706   -3.4942    0.0000 N   0  0  0
    3.1059   -2.4034    0.0000 N   0  0  0
    2.3849   -1.0353    0.0000 C   0  0  0
    3.0874    0.3143    0.0000 C   0  0  0
    2.4219    1.7563    0.0000 N   0  0  0
    0.9429    2.0521    0.0000 C   0  0  0
    0.5151    3.4906    0.0000 C   0  0  0
    1.5174    4.6060    0.0000 C   0  0  0
    1.0544    6.0327    0.0000 C   0  0  0
   -0.4127    6.3451    0.0000 C   0  0  0
   -1.4168    5.2308    0.0000 C   0  0  0
   -0.9538    3.8040    0.0000 C   0  0  0
   -1.7573    2.9127    0.0000 Cl  0  0  0
    0.0000    1.1277    0.0000 C   0  0  0
   -1.3126    1.8857    0.0000 C   0  0  0
   -2.6437    1.1277    0.0000 C   0  0  0
   -3.6812    1.7308    0.0000 Cl  0  0  0
   -2.6437   -0.3882    0.0000 C   0  0  0
   -1.3126   -1.1462    0.0000 C   0  0  0
    0.0000   -0.3882    0.0000 C   0  0  0
    0.8689   -1.3311    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
  8 16  1
 16 17  2
 17 18  1
 18 19  1
 18 20  2
 20 21  1
 21 22  2
 16 22  1
 22 23  1
  2 23  1
  5 23  1
M  END
> <Name>
Molecule6101

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
178

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6185

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
552

> <KregionPAH_Count>
0

> <Molecular_Weight>
343.20998

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6187
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.3232   -2.7755    0.0000 C   0  0  0
    0.7442   -1.6517    0.0000 N   0  0  0
    2.2325   -1.4158    0.0000 C   0  0  0
    2.9416   -2.3838    0.0000 O   0  0  0
    2.9404    0.0000    0.0000 C   0  0  0
    2.2507    1.3976    0.0000 C   0  0  0
    2.9804    2.3502    0.0000 O   0  0  0
    0.7805    1.6880    0.0000 N   0  0  0
    0.2833    3.1040    0.0000 C   0  0  0
   -1.1882    3.3930    0.0000 C   0  0  0
   -1.6738    4.8122    0.0000 C   0  0  0
   -0.6875    5.9424    0.0000 C   0  0  0
    0.7844    5.6533    0.0000 C   0  0  0
    1.2700    4.2341    0.0000 C   0  0  0
    0.0000    0.7623    0.0000 C   0  0  0
   -1.4884    1.5247    0.0000 C   0  0  0
   -2.8315    0.7623    0.0000 C   0  0  0
   -3.8685    1.3662    0.0000 Cl  0  0  0
   -2.8315   -0.7623    0.0000 C   0  0  0
   -1.4884   -1.5247    0.0000 C   0  0  0
    0.0000   -0.7623    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
  8 15  1
 15 16  2
 16 17  1
 17 18  1
 17 19  2
 19 20  1
 20 21  2
  2 21  1
 15 21  1
M  END
> <Name>
Molecule6187

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
136

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6272

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
379

> <KregionPAH_Count>
0

> <Molecular_Weight>
300.73962

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6224
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.3458    3.2136    0.0000 O   0  5  0
    2.3137    3.8257    0.0000 N   0  3  0
    2.3280    5.0256    0.0000 O   0  0  0
    1.0055    3.0900    0.0000 O   0  0  0
    0.9876    1.5922    0.0000 C   0  0  3
    2.1968    0.6852    0.0000 C   0  0  0
    1.7333   -0.7256    0.0000 O   0  0  0
    0.2217   -0.7054    0.0000 C   0  0  3
   -0.9876   -1.5720    0.0000 C   0  0  3
   -2.1968   -0.7054    0.0000 C   0  0  0
   -1.7333    0.7457    0.0000 O   0  0  0
   -0.2419    0.7054    0.0000 C   0  0  3
   -0.9907   -3.0706    0.0000 O   0  0  0
   -2.2915   -3.8191    0.0000 N   0  3  0
   -2.2940   -5.0191    0.0000 O   0  0  0
   -3.3297   -3.2173    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  8  7  1
  8  9  1
  9 10  1
 10 11  1
 12 11  1
  5 12  1
  8 12  1
  9 13  1
 13 14  1
 14 15  2
 14 16  1
M  CHG  4   1  -1   2   1  14   1  16  -1
M  END
> <Name>
Molecule6224

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
53

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6311

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4147

> <KregionPAH_Count>
0

> <Molecular_Weight>
236.13632

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6225
  MOLSOFT 08121118112D

 31 33  0  0  0  0  0  0  0  0999 V2000
    6.7393   -0.1356    0.0000 C   0  0  0
    7.1149    1.0041    0.0000 C   0  0  0
    6.1161    2.1242    0.0000 O   0  0  0
    6.5859    3.5496    0.0000 C   0  0  0
    7.7608    3.7938    0.0000 O   0  0  0
    5.5870    4.6698    0.0000 C   0  0  3
    6.0553    6.0958    0.0000 C   0  0  0
    7.5241    6.4042    0.0000 C   0  0  0
    7.9923    7.8301    0.0000 C   0  0  0
    9.4598    8.1405    0.0000 C   0  0  0
    9.9249    9.5665    0.0000 C   0  0  0
    8.9224   10.6823    0.0000 C   0  0  0
    7.4549   10.3721    0.0000 C   0  0  0
    6.9898    8.9460    0.0000 C   0  0  0
    4.1182    4.3614    0.0000 N   0  0  0
    3.6500    2.9355    0.0000 C   0  0  3
    4.4505    2.0415    0.0000 C   0  0  0
    2.1812    2.6271    0.0000 C   0  0  0
    1.3808    3.5211    0.0000 O   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  3
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  3
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  3
    4.0872    0.0320    0.0000 C   0  0  0
    4.6976   -1.0012    0.0000 O   0  0  0
    4.6772    1.0770    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  6  4  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
  6 15  1
 16 15  1
 16 17  1
 16 18  1
 18 19  2
 18 20  1
 21 20  1
 21 22  1
 22 23  1
 23 24  1
 24 25  1
 26 25  1
 21 26  1
 26 27  1
 28 27  1
 28 20  1
 28 29  1
 29 30  2
 29 31  1
M  END
> <Name>
Molecule6225

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
300

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6312

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2508

> <KregionPAH_Count>
0

> <Molecular_Weight>
430.53715

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6227
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8982   -0.7550    0.0000 C   0  0  0
    5.1971   -1.5054    0.0000 C   0  0  0
    6.4964   -0.7559    0.0000 C   0  0  0
    6.4970    0.7441    0.0000 C   0  0  0
    5.1982    1.4946    0.0000 C   0  0  0
    3.8989    0.7451    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  3
    3.8934   -5.2570    0.0000 C   0  0  0
    5.1924   -6.0070    0.0000 C   0  0  0
    6.4915   -5.2571    0.0000 C   0  0  0
    6.4915   -3.7571    0.0000 C   0  0  0
    5.1925   -3.0070    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  3  8  1
  2  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
  9 14  1
 15  1  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 15 20  1
M  END
> <Name>
Molecule6227

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
109

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6314

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2646

> <KregionPAH_Count>
0

> <Molecular_Weight>
277.4879

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6292
  MOLSOFT 08121118112D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 N   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  3
   -3.9091   -1.5019    0.0000 C   0  0  0
   -3.9067   -3.0027    0.0000 S   0  0  0
   -5.2049   -3.7560    0.0000 C   0  0  0
   -5.2025   -5.2568    0.0000 C   0  0  0
   -6.2404   -5.8591    0.0000 F   0  0  0
   -4.1622   -5.8549    0.0000 F   0  0  0
   -5.2001   -6.4568    0.0000 F   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 Cl  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 S   0  0  0
   -0.2414    2.0691    0.0000 O   0  0  0
   -2.3479    2.0756    0.0000 O   0  0  0
    3.8926    1.4991    0.0000 S   0  0  0
    4.9322    0.8997    0.0000 O   0  0  0
    3.8923    2.6991    0.0000 O   0  0  0
    4.9316    2.0996    0.0000 N   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  7  9  1
  7 10  1
  3 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 14 16  2
 16 17  1
 17 18  2
 12 18  1
 18 19  1
  2 19  1
 19 20  2
 19 21  2
 16 22  1
 22 23  2
 22 24  2
 22 25  1
M  END
> <Name>
Molecule6292

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
206

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6379

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
224

> <KregionPAH_Count>
0

> <Molecular_Weight>
439.88182

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6379
  MOLSOFT 08121118112D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.2102    4.4621    0.0000 C   0  0  0
    2.0406    4.1938    0.0000 C   0  0  0
    1.2237    5.0728    0.0000 O   0  0  0
    1.6003    2.7590    0.0000 O   0  0  0
    2.5800    1.6500    0.0000 C   0  0  3
    3.8900    0.9100    0.0000 C   0  0  0
    3.8900   -0.5600    0.0000 C   0  0  0
    1.2700   -0.5600    0.0000 C   0  0  3
    0.0000   -1.3100    0.0000 C   0  0  3
    0.0000   -2.7900    0.0000 C   0  0  0
   -1.3200   -3.5400    0.0000 C   0  0  0
   -1.3220   -4.7400    0.0000 Cl  0  0  0
   -2.6300   -2.7900    0.0000 C   0  0  0
   -3.9400   -3.5400    0.0000 C   0  0  0
   -5.2400   -2.7900    0.0000 C   0  0  0
   -6.2791   -3.3902    0.0000 O   0  0  0
   -5.2400   -1.3100    0.0000 C   0  0  3
   -5.1500    0.1400    0.0000 C   0  0  0
   -3.9400   -0.5600    0.0000 C   0  0  3
   -2.6300   -1.3100    0.0000 C   0  0  3
   -2.6300   -0.1100    0.0000 C   0  0  0
   -1.3200   -0.5600    0.0000 C   0  0  3
   -1.3200    0.9100    0.0000 C   0  0  0
    0.0000    1.6500    0.0000 C   0  0  0
    1.2700    0.9100    0.0000 C   0  0  3
    1.2780    2.1100    0.0000 C   0  0  0
    3.8802    2.3574    0.0000 C   0  0  0
    4.9197    1.7579    0.0000 O   0  0  0
    3.8799    3.5574    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  8  7  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 17 15  1
 17 18  1
 19 18  1
 17 19  1
 19 20  1
 20 13  1
 20 21  1
 20 22  1
  9 22  1
 22 23  1
 23 24  1
 25 24  1
  5 25  1
  8 25  1
 25 26  1
  5 27  1
 27 28  2
 27 29  1
M  END
> <Name>
Molecule6379

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
306

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6467

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4082

> <KregionPAH_Count>
0

> <Molecular_Weight>
416.93765

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
2

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1637
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  3  0
   -2.3383    1.3500    0.0000 O   0  5  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
M  CHG  4   1  -1   2   1   7   1   8  -1
M  END
> <Name>
Molecule1637

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1650

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3540

> <KregionPAH_Count>
0

> <Molecular_Weight>
140.09686

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2075
  MOLSOFT 08121118112D

  6  6  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 N   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 N   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 S   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  2  6  1
M  END
> <Name>
Molecule2075

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2097

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4153

> <KregionPAH_Count>
0

> <Molecular_Weight>
100.14226

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2365
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -3.6251    2.6919    0.0000 C   0  0  0
   -3.6187    1.4919    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    3.7889    0.0269    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 S   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  1
  6 11  1
 11 12  2
  3 12  1
M  END
> <Name>
Molecule2365

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2390

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4055

> <KregionPAH_Count>
0

> <Molecular_Weight>
180.22691

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4743
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 S   0  0  0
   -2.5996    2.7004    0.0000 O   0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0
   -3.6383    2.0999    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  8 10  2
  8 11  1
M  END
> <Name>
Molecule4743

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4801

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2719

> <KregionPAH_Count>
0

> <Molecular_Weight>
172.20492

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4954
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 S   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    5.1876   -6.0124    0.0000 C   0  0  0
    5.1824   -7.5124    0.0000 C   0  0  0
    3.8808   -8.2579    0.0000 C   0  0  0
    2.5844   -7.5034    0.0000 C   0  0  0
    2.5895   -6.0034    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  4  9  1
  2 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 11 16  1
M  END
> <Name>
Molecule4954

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5016

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
885

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.40806

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5577
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  2  7  1
M  END
> <Name>
Molecule5577

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5653

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1842

> <KregionPAH_Count>
0

> <Molecular_Weight>
100.16218

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5824
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
M  END
> <Name>
Molecule5824

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5903

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1545

> <KregionPAH_Count>
0

> <Molecular_Weight>
144.17322

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5962
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
  8  9  1
M  END
> <Name>
Molecule5962

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6045

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
61

> <KregionPAH_Count>
0

> <Molecular_Weight>
121.17964

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6250
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.0907   -2.3426    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    3.7889    0.0269    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
M  END
> <Name>
Molecule6250

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6337

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
768

> <KregionPAH_Count>
0

> <Molecular_Weight>
147.17716

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6301
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
  5 13  1
 13 14  2
  2 14  1
M  END
> <Name>
Molecule6301

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6388

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1494

> <KregionPAH_Count>
0

> <Molecular_Weight>
185.22184

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
   13.9577  -11.7440    0.0000 N   0  0  0
   12.9411  -11.1572    0.0000 N   0  0  0
   12.9401   -9.6890    0.0000 C   0  0  0
   13.9565   -9.1018    0.0000 O   0  0  0
   11.6687   -8.9550    0.0000 C   0  0  0
   11.6677   -7.4868    0.0000 N   0  0  0
   10.3963   -6.7528    0.0000 C   0  0  0
    9.3799   -7.3401    0.0000 O   0  0  0
   10.3954   -5.2848    0.0000 C   0  0  0
    9.1239   -4.5507    0.0000 N   0  3  0
    8.1073   -3.9637    0.0000 N   0  5  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  2
M  CHG  2  10   1  11  -1
M  END
> <Name>
Molecule3

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
311

> <KregionPAH_Count>
0

> <Molecular_Weight>
157.13067

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
1

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
   13.8539   -7.2815    0.0000 O   0  0  0
   12.8586   -6.7068    0.0000 C   0  0  0
   11.6145   -7.4251    0.0000 N   0  0  0
   10.3705   -6.7069    0.0000 C   0  0  0
    9.3752   -7.2815    0.0000 O   0  0  0
   10.3705   -5.2704    0.0000 C   0  0  0
    9.1257   -4.5517    0.0000 N   0  3  0
    8.1304   -3.9771    0.0000 N   0  5  0
   11.6145   -4.5521    0.0000 C   0  0  0
   12.8586   -5.2703    0.0000 N   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  7  8  2
  6  9  1
  9 10  2
  2 10  1
M  CHG  2   7   1   8  -1
M  END
> <Name>
Molecule4

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3060

> <KregionPAH_Count>
0

> <Molecular_Weight>
138.08428

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
1

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
   15.5430   -6.4783    0.0000 N   0  0  0
   15.5434   -5.2930    0.0000 C   0  0  0
   16.5702   -4.7009    0.0000 O   0  0  0
   14.2595   -4.5517    0.0000 C   0  0  0
   12.9751   -5.2922    0.0000 N   0  0  0
   11.6913   -4.5510    0.0000 C   0  0  0
   11.6916   -3.3657    0.0000 O   0  0  0
   10.4069   -5.2914    0.0000 C   0  0  0
    9.1231   -4.5502    0.0000 N   0  3  0
    8.0965   -3.9575    0.0000 N   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  2
M  CHG  2   9   1  10  -1
M  END
> <Name>
Molecule5

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1478

> <KregionPAH_Count>
0

> <Molecular_Weight>
142.11604

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
1

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
   21.2285   -4.7098    0.0000 C   0  0  0
   20.2400   -5.2778    0.0000 C   0  0  0
   19.0061   -4.5631    0.0000 C   0  0  0
   17.7698   -5.2735    0.0000 C   0  0  0
   16.5360   -4.5589    0.0000 N   0  0  0
   15.2997   -5.2693    0.0000 C   0  0  0
   14.0659   -4.5546    0.0000 C   0  0  3
   14.0678   -3.4145    0.0000 O   0  0  0
   12.8295   -5.2650    0.0000 C   0  0  0
   11.5953   -4.5525    0.0000 C   0  0  0
   10.3612   -5.2650    0.0000 C   0  0  0
    9.1264   -4.5521    0.0000 N   0  3  0
    8.1390   -3.9821    0.0000 N   0  5  0
   10.3612   -6.6901    0.0000 C   0  0  0
    9.3739   -7.2602    0.0000 O   0  0  0
   11.5954   -7.4026    0.0000 C   0  0  0
   12.8295   -6.6901    0.0000 C   0  0  0
   16.5356   -3.1330    0.0000 N   0  0  0
   15.5484   -2.5627    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  2
 11 14  1
 14 15  2
 14 16  1
 16 17  2
  9 17  1
  5 18  1
 18 19  2
M  CHG  2  12   1  13  -1
M  END
> <Name>
Molecule6

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1
1

> <HansenIndex>
5
3888

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1853

> <KregionPAH_Count>
0

> <Molecular_Weight>
264.28043

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
1

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule7
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
   15.5571   -6.4825    0.0000 N   0  0  0
   15.5574   -5.2945    0.0000 C   0  0  3
   14.2708   -4.5516    0.0000 C   0  0  0
   12.9836   -5.2937    0.0000 O   0  0  0
   11.6968   -4.5509    0.0000 C   0  0  0
   11.6972   -3.3629    0.0000 O   0  0  0
   10.4096   -5.2930    0.0000 C   0  0  0
    9.1229   -4.5501    0.0000 N   0  3  0
    8.0941   -3.9561    0.0000 N   0  5  0
   16.8446   -4.5524    0.0000 C   0  0  0
   17.8735   -5.1464    0.0000 O   0  0  0
   16.8450   -3.3644    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  2
  2 10  1
 10 11  2
 10 12  1
M  CHG  2   8   1   9  -1
M  END
> <Name>
Molecule7

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4038

> <KregionPAH_Count>
0

> <Molecular_Weight>
173.12678

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
1

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9
  MOLSOFT 08121118112D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.9240    5.3499    0.0000 C   0  0  0
    2.7550    5.0786    0.0000 C   0  0  0
    1.9359    5.9555    0.0000 O   0  0  0
    2.3184    3.6427    0.0000 O   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    0.8030   -0.3650    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -0.4094   -3.7549    0.0000 Cl  0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -5.2209   -2.4390    0.0000 O   0  0  0
   -4.1792   -0.4015    0.0000 O   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3
   -1.6930    0.8167    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    2.0413    2.9885    0.0000 C   0  0  0
    4.5995    3.2535    0.0000 C   0  0  0
    5.6423    2.6597    0.0000 O   0  0  0
    4.5928    4.4535    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  8  7  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 15 17  1
 17 18  1
 19 18  1
 19 13  1
 19 20  1
 19 21  1
  9 21  1
 21 22  1
 22 23  1
 24 23  1
  5 24  1
  8 24  1
 24 25  1
  5 26  1
 26 27  2
 26 28  1
M  END
> <Name>
Molecule9

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
8

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
698

> <KregionPAH_Count>
0

> <Molecular_Weight>
406.89977

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
2

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule10
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  1
  7  9  2
  2  9  1
M  END
> <Name>
Molecule10

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
9

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2463

> <KregionPAH_Count>
0

> <Molecular_Weight>
126.11993

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
3

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule11
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -2.5563    9.4552    0.0000 C   0  0  0
   -2.5634    8.2553    0.0000 C   0  0  0
   -1.2688    7.4976    0.0000 C   0  0  0
   -1.2777    5.9976    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -3.8757    6.0130    0.0000 C   0  0  0
   -3.8669    7.5130    0.0000 C   0  0  0
   -5.1815    5.2730    0.0000 N   0  3  0
   -6.2163    5.8807    0.0000 O   0  0  0
   -5.1907    4.0730    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  8 18  1
 13 18  1
  5 19  1
 19 20  2
  2 20  1
 19 21  1
 21 22  2
 21 23  1
M  CHG  2  21   1  23  -1
M  END
> <Name>
Molecule11

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
10

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3175

> <KregionPAH_Count>
0

> <Molecular_Weight>
307.30341

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule14
  MOLSOFT 08121118112D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.9040   12.3888    0.0000 C   0  0  0
    0.5549   11.2407    0.0000 C   0  0  0
    1.5794   10.1439    0.0000 C   0  0  0
    1.1427    8.7080    0.0000 C   0  0  0
    2.1672    7.6113    0.0000 C   0  0  0
    1.7305    6.1754    0.0000 C   0  0  0
    2.7550    5.0786    0.0000 C   0  0  0
    3.9240    5.3499    0.0000 O   0  0  0
    2.3184    3.6427    0.0000 O   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    0.8030   -0.3650    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -5.2209   -2.4390    0.0000 O   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3
   -0.4380    0.3285    0.0000 C   0  0  3
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    2.0413    2.9885    0.0000 C   0  0  0
    4.5995    3.2535    0.0000 C   0  0  0
    5.6356    3.8590    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
 10  9  1
 10 11  1
 11 12  1
 13 12  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 19 21  1
 21 22  1
 23 22  1
 23 17  1
 23 24  1
 14 24  1
 24 25  1
 25 26  1
 27 26  1
 10 27  1
 13 27  1
 27 28  1
 10 29  1
 29 30  3
M  END
> <Name>
Molecule14

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
13

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4255

> <KregionPAH_Count>
0

> <Molecular_Weight>
410.58881

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule15
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  3  0
    4.9394    0.1503    0.0000 O   0  0  0
    3.9000    1.9500    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
M  CHG  2   4   1   6  -1
M  END
> <Name>
Molecule15

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
14

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3844

> <KregionPAH_Count>
0

> <Molecular_Weight>
89.09317

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule18
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.2606   -2.3052    0.0000 N   0  0  0
    4.8506   -1.2602    0.0000 C   0  0  0
    6.0505   -1.2490    0.0000 O   0  0  0
    4.0872    0.0320    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
  5 13  1
M  END
> <Name>
Molecule18

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
17

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2522

> <KregionPAH_Count>
0

> <Molecular_Weight>
176.17532

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule19
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0893   -6.3260    0.0000 C   0  0  0
    1.2830   -6.2026    0.0000 C   0  0  3
    1.9863   -7.1749    0.0000 O   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    2.8218   -2.1229    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  2
  8 12  1
M  END
> <Name>
Molecule19

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
18

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2148

> <KregionPAH_Count>
0

> <Molecular_Weight>
168.18978

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule20
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -4.7428   -1.1993    0.0000 N   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 O   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  5 13  1
  8 13  1
  6 14  2
  2 14  1
M  END
> <Name>
Molecule20

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
19

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
530

> <KregionPAH_Count>
0

> <Molecular_Weight>
183.20595

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule21
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -4.4571    0.6166    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    1.7466    4.1537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
 14 15  1
  5 15  1
 15 16  2
  2 16  1
M  END
> <Name>
Molecule21

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
20

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3468

> <KregionPAH_Count>
1

> <Molecular_Weight>
206.28235

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule22
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.6405   -3.2863    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.0464    3.5682    0.0000 N   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    4.2483    0.9031    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 N   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
   -4.5511   -2.1154    0.0000 C   0  0  0
   -4.5498   -3.6150    0.0000 C   0  0  0
   -5.8482   -4.3661    0.0000 C   0  0  0
   -7.1479   -3.6172    0.0000 C   0  0  0
   -7.1491   -2.1172    0.0000 C   0  0  0
   -5.8507   -1.3661    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  4  9  1
  9 10  1
  5 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  2 16  1
 11 16  1
 14 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
M  END
> <Name>
Molecule22

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
21

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
118

> <KregionPAH_Count>
0

> <Molecular_Weight>
289.3345

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule25
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  2
M  END
> <Name>
Molecule25

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
24

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3363

> <KregionPAH_Count>
0

> <Molecular_Weight>
154.1665

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule26
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
    5.2796    2.4932    0.0000 O   0  0  0
    4.1078    2.7520    0.0000 C   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  0
   -3.6811    0.3133    0.0000 C   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    1.1095   -0.5221    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  3 17  1
 16 18  1
  5 18  2
 12 18  1
M  END
> <Name>
Molecule26

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
25

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1541

> <KregionPAH_Count>
0

> <Molecular_Weight>
232.27657

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule30
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  1
  9 11  2
  4 11  1
M  END
> <Name>
Molecule30

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
29

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1523

> <KregionPAH_Count>
0

> <Molecular_Weight>
173.60351

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule31
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
    3.7383   -7.6344    0.0000 C   0  0  0
    2.2383   -7.6440    0.0000 C   0  0  0
    1.4800   -6.3498    0.0000 C   0  0  0
    2.2096   -5.0631    0.0000 C   0  0  0
    3.7216   -5.0364    0.0000 C   0  0  0
    4.4799   -6.3305    0.0000 C   0  0  0
    1.9800   -3.5800    0.0000 N   0  0  0
    2.5400   -2.1300    0.0000 C   0  0  3
    1.0100   -2.3700    0.0000 C   0  0  3
    0.0900   -1.1500    0.0000 C   0  0  0
   -1.4500   -1.4000    0.0000 C   0  0  0
   -2.4300   -0.2100    0.0000 C   0  0  0
   -1.8700    1.2000    0.0000 C   0  0  0
   -0.3200    1.4400    0.0000 C   0  0  0
    0.5700    0.2700    0.0000 C   0  0  0
    2.1200    0.5100    0.0000 C   0  0  0
    2.6800    1.9200    0.0000 C   0  0  0
    4.2100    2.1600    0.0000 C   0  0  0
    5.1800    0.9500    0.0000 C   0  0  0
    4.6300   -0.4300    0.0000 C   0  0  0
    3.1000   -0.6700    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  1  6  1
  4  7  1
  8  7  1
  8  9  1
  9  7  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  8 21  1
 16 21  1
M  END
> <Name>
Molecule31

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
30

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
535

> <KregionPAH_Count>
0

> <Molecular_Weight>
275.38744

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule35
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
M  END
> <Name>
Molecule35

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
34

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3110

> <KregionPAH_Count>
0

> <Molecular_Weight>
101.15024

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
1

$$$$
Molecule36
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  6  8  1
  8  9  2
  8 10  1
M  CHG  2   8   1  10  -1
M  END
> <Name>
Molecule36

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
35

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3025

> <KregionPAH_Count>
0

> <Molecular_Weight>
139.1088

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule37
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -5.4191    2.5396    0.0000 O   0  5  0
   -4.2466    2.7949    0.0000 N   0  3  0
   -3.8818    3.9381    0.0000 O   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  0
   -3.6811    0.3133    0.0000 C   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    1.1095   -0.5221    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
  7 18  1
 18 19  2
 10 19  1
 14 19  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule37

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
36

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2048

> <KregionPAH_Count>
0

> <Molecular_Weight>
247.24816

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule38
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.1385   -3.3418    0.0000 O   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  3  7  2
M  END
> <Name>
Molecule38

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
37

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2819

> <KregionPAH_Count>
0

> <Molecular_Weight>
98.09994

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule39
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  3
    4.5642   -5.0103    0.0000 C   0  0  0
    5.3142   -3.7112    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 15  1  1
 15 16  1
 16 17  1
 15 17  1
M  END
> <Name>
Molecule39

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
38

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1448

> <KregionPAH_Count>
0

> <Molecular_Weight>
224.29764

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule40
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
    2.0523   -3.3655    0.0000 O   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
 11 12  1
 12 13  2
  4 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  2 19  1
 14 19  1
M  END
> <Name>
Molecule40

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
39

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
955

> <KregionPAH_Count>
0

> <Molecular_Weight>
244.28728

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule41
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -3.8758    6.0130    0.0000 C   0  0  0
   -3.8669    7.5130    0.0000 C   0  0  0
   -2.5634    8.2553    0.0000 C   0  0  0
   -1.2688    7.4976    0.0000 C   0  0  0
   -1.2777    5.9976    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
M  END
> <Name>
Molecule41

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
40

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2753

> <KregionPAH_Count>
0

> <Molecular_Weight>
248.27928

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule42
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.5291   -1.3672    0.0000 N   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 10 12  1
 12 13  1
  7 13  1
  5 14  1
 14 15  1
  2 15  1
M  END
> <Name>
Molecule42

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
41

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
225

> <KregionPAH_Count>
0

> <Molecular_Weight>
210.35894

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule43
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -1.0881    3.5799    0.0000 C   0  0  0
   -1.8161    2.6259    0.0000 O   0  0  0
   -3.3047    2.8168    0.0000 C   0  0  0
   -3.7673    3.9241    0.0000 O   0  0  0
   -4.2000    1.6300    0.0000 C   0  0  3
   -5.7700    2.5400    0.0000 C   0  0  0
   -5.4000    0.8500    0.0000 C   0  0  3
   -6.8495    0.5011    0.0000 C   0  0  0
   -7.6805    1.3669    0.0000 O   0  0  0
   -5.4000   -0.7000    0.0000 C   0  0  0
   -4.2000   -1.4800    0.0000 C   0  0  0
   -2.9900   -0.7000    0.0000 C   0  0  3
   -0.5700   -0.7000    0.0000 C   0  0  0
   -0.5700    0.8500    0.0000 C   0  0  0
   -0.5735    2.0500    0.0000 C   0  0  0
    0.4392    0.2008    0.0000 C   0  0  0
   -1.7900    1.6300    0.0000 C   0  0  0
   -2.9900    0.8500    0.0000 C   0  0  3
   -6.7015   -1.4490    0.0000 C   0  0  0
   -6.7034   -2.6490    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  5  3  1
  5  6  1
  7  6  1
  5  7  1
  7  8  1
  8  9  2
  7 10  1
 10 11  2
 12 11  1
 12 13  1
 13 14  1
 14 15  1
 14 16  1
 14 17  1
 18 17  1
  5 18  1
 12 18  1
 10 19  1
 19 20  2
M  END
> <Name>
Molecule43

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
42

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1908

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.3276

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
2

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule44
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    5.2000   -1.2000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  6  4  1
  6  7  1
  6  8  1
M  END
> <Name>
Molecule44

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
43

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1764

> <KregionPAH_Count>
0

> <Molecular_Weight>
181.02776

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule45
  MOLSOFT 08121118112D

 28 33  0  0  0  0  0  0  0  0999 V2000
    6.4554    3.6448    0.0000 C   0  0  0
    5.4232    3.0329    0.0000 O   0  0  0
    4.1144    3.7675    0.0000 C   0  0  0
    2.8912    4.5710    0.0000 C   0  0  0
    3.3376    6.0030    0.0000 C   0  0  0
    4.8375    6.0209    0.0000 C   0  0  0
    5.3181    4.6000    0.0000 C   0  0  0
    2.8232    3.0016    0.0000 O   0  0  0
    2.8400    1.5000    0.0000 C   0  0  3
    4.0700    0.8100    0.0000 C   0  0  0
    4.0900   -0.6000    0.0000 C   0  0  0
    1.6500   -0.6200    0.0000 C   0  0  3
    0.4400   -1.3400    0.0000 C   0  0  3
    0.4600   -2.7400    0.0000 C   0  0  0
   -0.7400   -3.4500    0.0000 C   0  0  0
   -1.9700   -2.7600    0.0000 C   0  0  3
   -3.1800   -3.4800    0.0000 C   0  0  0
   -4.4100   -2.7900    0.0000 C   0  0  3
   -6.8300   -1.8100    0.0000 S   0  0  0
   -4.4300   -1.3900    0.0000 C   0  0  3
   -3.2100   -0.6700    0.0000 C   0  0  0
   -1.9900   -1.3600    0.0000 C   0  0  3
   -2.0032   -0.1601    0.0000 C   0  0  0
   -0.7800   -0.6400    0.0000 C   0  0  3
   -0.8000    0.7500    0.0000 C   0  0  0
    0.4100    1.4700    0.0000 C   0  0  0
    1.6300    0.7800    0.0000 C   0  0  3
    1.6168    1.9799    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  3  7  1
  3  8  1
  9  8  1
  9 10  1
 10 11  1
 12 11  1
 12 13  1
 13 14  1
 14 15  1
 16 15  1
 16 17  1
 18 17  1
 18 19  1
 20 19  1
 18 20  1
 20 21  1
 22 21  1
 16 22  1
 22 23  1
 22 24  1
 13 24  1
 24 25  1
 25 26  1
 27 26  1
  9 27  1
 12 27  1
 27 28  1
M  END
> <Name>
Molecule45

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
44

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
634

> <KregionPAH_Count>
0

> <Molecular_Weight>
404.64889

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
2

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule49
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 N   0  3  0
   -2.5956    2.7031    0.0000 O   0  0  0
   -3.6375    0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
  5  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule49

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
48

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3924

> <KregionPAH_Count>
0

> <Molecular_Weight>
153.13868

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule52
  MOLSOFT 08121118112D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.5048   -6.9831    0.0000 C   0  0  0
    0.5467   -6.4048    0.0000 C   0  0  0
    1.8310   -7.1813    0.0000 C   0  0  0
    3.1369   -6.4628    0.0000 C   0  0  3
    3.8912   -5.2578    0.0000 C   0  0  3
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 O   0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0
   -3.8915   -3.7585    0.0000 C   0  0  0
   -3.8863   -5.2585    0.0000 C   0  0  0
   -2.5847   -6.0040    0.0000 C   0  0  0
   -1.2883   -5.2495    0.0000 C   0  0  0
   -1.2935   -3.7495    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    4.6369   -6.4681    0.0000 C   0  0  0
    5.6761   -5.8681    0.0000 C   0  0  0
    4.6673   -7.6677    0.0000 C   0  0  0
    0.5713   -5.2051    0.0000 C   0  0  0
  1  2  1
  2  3  2
  4  3  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
 14 22  2
 10 22  1
  5 23  1
  4 23  1
 23 24  1
 23 25  1
  2 26  1
M  END
> <Name>
Molecule52

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
51

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1245

> <KregionPAH_Count>
0

> <Molecular_Weight>
350.45074

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule53
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Br  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
M  END
> <Name>
Molecule53

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
52

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3190

> <KregionPAH_Count>
0

> <Molecular_Weight>
157.00789

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule54
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
   -2.5988    1.5004    0.0000 S   0  0  0
   -2.5996    2.7004    0.0000 O   0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0
   -3.6383    2.0999    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
  6 10  1
 10 11  2
 10 12  2
 10 13  1
M  END
> <Name>
Molecule54

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
53

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2639

> <KregionPAH_Count>
0

> <Molecular_Weight>
221.66132

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule55
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.8942   -1.4964    0.0000 S   0  0  0
    5.1929   -0.7441    0.0000 S   0  0  0
    6.4942   -1.4919    0.0000 C   0  0  0
    7.7912   -0.7434    0.0000 C   0  0  0
    9.0961   -1.5090    0.0000 C   0  0  0
    9.0944   -3.0060    0.0000 C   0  0  0
   10.3901   -3.7558    0.0000 C   0  0  0
   10.3884   -5.2529    0.0000 C   0  0  0
   11.4270   -5.8540    0.0000 O   0  0  0
    9.0909   -6.0002    0.0000 C   0  0  0
    7.7952   -5.2504    0.0000 C   0  0  0
    7.7969   -3.7533    0.0000 C   0  0  0
    6.5011   -3.0035    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  2
 18 19  1
 13 19  1
 19 20  2
 10 20  1
  7 21  1
 21 22  2
 22 23  1
  5 23  1
 23 24  2
  2 24  1
M  END
> <Name>
Molecule55

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
54

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2848

> <KregionPAH_Count>
0

> <Molecular_Weight>
350.45396

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule56
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -6.2488    8.0983    0.0000 C   0  0  0
   -5.2087    7.4998    0.0000 N   0  0  0
   -4.1706    8.1016    0.0000 C   0  0  0
   -5.2057    5.9989    0.0000 C   0  0  0
   -3.9048    5.2504    0.0000 C   0  0  0
   -3.9017    3.7496    0.0000 N   0  0  0
   -2.6009    3.0010    0.0000 C   0  0  0
   -1.5627    3.6028    0.0000 O   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  2
 14 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
 21 22  1
 22 23  2
 22 24  1
  9 24  1
 13 24  2
M  END
> <Name>
Molecule56

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
55

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
272

> <KregionPAH_Count>
0

> <Molecular_Weight>
322.35781

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule59
  MOLSOFT 08121118112D

 40 45  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 O   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0031    2.5002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
    2.6024    3.0009    0.0000 C   0  0  0
    1.3062    3.7557    0.0000 C   0  0  0
    0.2648    3.1595    0.0000 O   0  0  0
    1.3114    5.2559    0.0000 C   0  0  0
    2.6130    6.0014    0.0000 C   0  0  0
    2.6172    7.2014    0.0000 O   0  0  0
    3.9093    5.2468    0.0000 C   0  0  0
    5.2108    5.9923    0.0000 C   0  0  0
    5.2187    7.1923    0.0000 O   0  0  0
    6.4888    5.2378    0.0000 C   0  0  0
    7.8086    5.9832    0.0000 C   0  0  0
    7.8164    7.1832    0.0000 O   0  0  0
    9.1049    5.2286    0.0000 C   0  0  0
    9.0997    3.7285    0.0000 C   0  0  0
   10.1368    3.1249    0.0000 C   0  0  0
    7.7981    2.9829    0.0000 C   0  0  0
    6.4835    3.7376    0.0000 C   0  0  0
    5.2003    2.9920    0.0000 C   0  0  0
    5.1999    1.9920    0.0000 O   0  0  0
    3.9040    3.7466    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
  9 16  1
 16 17  1
 17 18  2
 17 19  1
  6 19  1
 19 20  2
  2 20  1
 15 21  1
 21 22  2
 22 23  1
 22 24  1
 24 25  2
 25 26  1
 25 27  1
 27 28  1
 28 29  2
 28 30  1
 30 31  2
 31 32  1
 31 33  1
 33 34  2
 34 35  1
 34 36  1
 36 37  2
 30 37  1
 37 38  1
 38 39  2
 38 40  1
 21 40  1
 27 40  2
M  END
> <Name>
Molecule59

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
58

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3679

> <KregionPAH_Count>
0

> <Molecular_Weight>
538.45791

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule61
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  3  8  1
M  END
> <Name>
Molecule61

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
60

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
306

> <KregionPAH_Count>
0

> <Molecular_Weight>
116.11851

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule62
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -5.1821   -3.0099    0.0000 O   0  0  0
   -3.8787   -3.7540    0.0000 C   0  0  0
   -3.8682   -5.2539    0.0000 C   0  0  0
   -2.5640   -5.9949    0.0000 C   0  0  0
   -1.2702   -5.2360    0.0000 C   0  0  0
   -0.2268   -5.8288    0.0000 N   0  0  0
   -1.2805   -3.7360    0.0000 C   0  0  0
   -2.5847   -2.9950    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 16 18  1
 18 19  2
 13 19  1
 11 20  2
  7 20  1
  5 21  1
 21 22  2
  2 22  1
M  END
> <Name>
Molecule62

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
61

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3898

> <KregionPAH_Count>
0

> <Molecular_Weight>
292.33184

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule64
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 C   0  0  0
    9.0999    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
  9 11  1
M  END
> <Name>
Molecule64

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
63

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
21

> <KregionPAH_Count>
0

> <Molecular_Weight>
156.22214

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule65
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
M  END
> <Name>
Molecule65

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
64

> <Kazius>
1

> <KaziusExpAmes>
0
0

> <KaziusIndex>
883
1537

> <KregionPAH_Count>
0

> <Molecular_Weight>
122.12134

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule67
  MOLSOFT 08121118112D

 15 18  0  0  0  0  0  0  0  0999 V2000
    0.1100   -2.4500    0.0000 C   0  0  0
    1.3300   -1.3800    0.0000 C   0  0  0
    2.7600   -1.4800    0.0000 C   0  0  0
    3.5600   -0.3100    0.0000 C   0  0  0
    2.9300    0.9400    0.0000 C   0  0  0
    1.5100    1.0400    0.0000 C   0  0  0
    0.8900    2.3100    0.0000 C   0  0  0
   -0.4900    2.4100    0.0000 C   0  0  0
   -1.2900    1.2400    0.0000 C   0  0  0
   -3.1100    1.3300    0.0000 C   0  0  0
   -4.0100   -0.2200    0.0000 C   0  0  0
   -3.0100   -1.7400    0.0000 C   0  0  0
   -1.2000   -1.5400    0.0000 C   0  0  0
   -0.6700    0.0000    0.0000 C   0  0  0
    0.7200   -0.1100    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  1 13  1
 13 14  1
  9 14  1
 14 15  2
  2 15  1
  6 15  1
M  END
> <Name>
Molecule67

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
66

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3155

> <KregionPAH_Count>
1

> <Molecular_Weight>
190.23989

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule68
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 F   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -3.0008    0.0000 C   0  0  0
   -1.2978   -3.7529    0.0000 C   0  0  0
   -1.2955   -5.2529    0.0000 C   0  0  0
    0.0048   -6.0009    0.0000 C   0  0  0
    1.3026   -5.2488    0.0000 C   0  0  0
    1.3002   -3.7488    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
M  END
> <Name>
Molecule68

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
67

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1502

> <KregionPAH_Count>
0

> <Molecular_Weight>
172.19826

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule70
  MOLSOFT 08121118112D

 29 33  0  0  0  0  0  0  0  0999 V2000
   -6.0621   -6.3015    0.0000 C   0  0  0
   -5.0200   -5.7066    0.0000 C   0  0  0
   -5.0117   -4.2058    0.0000 C   0  0  0
   -3.7083   -3.4618    0.0000 C   0  0  0
   -3.7000   -1.9600    0.0000 C   0  0  0
   -4.9200   -1.2600    0.0000 C   0  0  0
   -4.9200    0.1300    0.0000 C   0  0  0
   -3.7000    0.8300    0.0000 C   0  0  0
   -3.7021    2.0300    0.0000 O   0  0  0
   -2.4700    0.1300    0.0000 C   0  0  0
   -1.2400    0.8300    0.0000 C   0  0  0
   -1.2421    2.0300    0.0000 O   0  0  0
    0.0000    0.1300    0.0000 C   0  0  0
    1.2100    0.8300    0.0000 C   0  0  0
    1.2058    2.0300    0.0000 O   0  0  0
    2.4400    0.1300    0.0000 C   0  0  0
    2.4400   -1.2600    0.0000 C   0  0  0
    3.5400   -1.8300    0.0000 O   0  0  0
    4.6600   -1.1100    0.0000 C   0  0  3
    5.7400   -1.8300    0.0000 O   0  0  0
    6.8400   -1.1100    0.0000 C   0  0  0
    6.8400    0.1300    0.0000 C   0  0  0
    4.6600    0.1300    0.0000 C   0  0  3
    3.6206   -0.4697    0.0000 O   0  0  0
    1.2100   -1.9600    0.0000 C   0  0  0
    0.0000   -1.2600    0.0000 C   0  0  0
   -1.2400   -1.9600    0.0000 O   0  0  0
   -2.4700   -1.2600    0.0000 C   0  0  0
   -3.9839   -6.3120    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 17 18  1
 19 18  1
 19 20  1
 20 21  1
 21 22  2
 23 22  1
 23 16  1
 19 23  1
 23 24  1
 17 25  1
 25 26  2
 13 26  1
 26 27  1
 27 28  1
  5 28  1
 10 28  2
  2 29  1
M  END
> <Name>
Molecule70

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
69

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1455

> <KregionPAH_Count>
0

> <Molecular_Weight>
394.37411

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule72
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.6003   -1.4978    0.0000 N   0  0  0
   -3.8990   -0.7455    0.0000 C   0  0  0
   -5.2007   -1.4909    0.0000 C   0  0  0
   -6.4972   -0.7365    0.0000 C   0  0  0
   -7.5385   -1.3329    0.0000 Cl  0  0  0
   -6.4920    0.7635    0.0000 N   0  0  0
   -5.1903    1.5090    0.0000 C   0  0  0
   -5.1821    3.0099    0.0000 S   0  0  0
   -3.8787    3.7539    0.0000 C   0  0  0
   -3.8704    5.2547    0.0000 C   0  0  0
   -2.8283    5.8496    0.0000 O   0  0  0
   -4.9065    5.8601    0.0000 O   0  0  0
   -3.8939    0.7546    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 10 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  2
 16 18  1
 13 19  2
  8 19  1
  6 20  2
  2 20  1
 20 21  1
M  END
> <Name>
Molecule72

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
71

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3689

> <KregionPAH_Count>
0

> <Molecular_Weight>
323.79785

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule73
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -3.8758    6.0130    0.0000 C   0  0  0
   -3.8669    7.5130    0.0000 C   0  0  0
   -2.5634    8.2553    0.0000 C   0  0  0
   -1.2688    7.4976    0.0000 C   0  0  0
   -1.2777    5.9976    0.0000 C   0  0  0
   -2.5514    9.7561    0.0000 N   0  3  0
   -1.5078   10.3484    0.0000 O   0  0  0
   -3.5860   10.3640    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 17 20  1
 20 21  2
 20 22  1
M  CHG  2  20   1  22  -1
M  END
> <Name>
Molecule73

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
72

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2571

> <KregionPAH_Count>
0

> <Molecular_Weight>
292.29207

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule74
  MOLSOFT 08121118112D

 39 43  0  0  0  0  0  0  0  0999 V2000
    4.3122    3.0925    0.0000 C   0  0  0
    3.2722    2.4940    0.0000 O   0  0  0
    3.2691    0.9935    0.0000 C   0  0  0
    4.5671    0.2243    0.0000 C   0  0  0
    4.5671   -1.2660    0.0000 C   0  0  0
    3.2691   -2.0191    0.0000 C   0  0  0
    1.9711   -1.2660    0.0000 C   0  0  0
    0.6891   -2.0191    0.0000 C   0  0  0
    0.6923   -3.2191    0.0000 O   0  0  0
   -0.6089   -1.2660    0.0000 C   0  0  0
   -1.9070   -2.0191    0.0000 C   0  0  0
   -1.9070   -3.2191    0.0000 O   0  0  0
   -3.2050   -1.2660    0.0000 C   0  0  0
   -4.5030   -2.0191    0.0000 C   0  0  0
   -5.8010   -1.2660    0.0000 C   0  0  3
   -6.8245   -0.6395    0.0000 O   0  0  0
   -5.8010    0.2243    0.0000 C   0  0  0
   -4.5030    0.9935    0.0000 C   0  0  3
   -4.5061    2.4940    0.0000 O   0  0  0
   -5.8069    3.2426    0.0000 C   0  0  3
   -5.8122    4.7426    0.0000 C   0  0  0
   -7.1138    5.4881    0.0000 C   0  0  3
   -7.1180    6.6881    0.0000 N   0  0  0
   -8.4102    4.7336    0.0000 C   0  0  3
   -9.4515    5.3300    0.0000 O   0  0  0
   -8.4050    3.2336    0.0000 C   0  0  3
   -9.4422    2.6300    0.0000 C   0  0  0
   -7.1034    2.4881    0.0000 O   0  0  0
   -3.2050    0.2243    0.0000 C   0  0  0
   -1.9070    0.9935    0.0000 C   0  0  0
   -1.9070    2.1935    0.0000 O   0  0  0
   -0.6089    0.2243    0.0000 C   0  0  0
    0.6891    0.9935    0.0000 C   0  0  0
    0.6923    2.1935    0.0000 O   0  0  0
    1.9711    0.2243    0.0000 C   0  0  0
   -5.7660   -2.7459    0.0000 C   0  0  0
   -6.8060   -3.3447    0.0000 O   0  0  0
   -4.4674   -3.4983    0.0000 C   0  0  0
   -4.4684   -4.6983    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  1
 15 14  1
 15 16  1
 15 17  1
 18 17  1
 18 19  1
 20 19  1
 20 21  1
 22 21  1
 22 23  1
 22 24  1
 24 25  1
 24 26  1
 26 27  1
 26 28  1
 20 28  1
 18 29  1
 13 29  2
 29 30  1
 30 31  1
 30 32  2
 10 32  1
 32 33  1
 33 34  2
 33 35  1
  3 35  1
  7 35  2
 15 36  1
 36 37  2
 36 38  1
 38 39  1
M  END
> <Name>
Molecule74

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
73

> <Kazius>
1

> <KaziusExpAmes>
1
1

> <KaziusIndex>
1041
4224

> <KregionPAH_Count>
0

> <Molecular_Weight>
543.51925

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule77
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
  9 17  1
 17 18  2
  6 18  1
M  END
> <Name>
Molecule77

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
76

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1277

> <KregionPAH_Count>
0

> <Molecular_Weight>
243.25792

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule79
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 O   0  0  0
    9.0999    1.9500    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
M  END
> <Name>
Molecule79

> <AcidHalide_Count>
1

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
78

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2601

> <KregionPAH_Count>
0

> <Molecular_Weight>
162.65709

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule80
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    2.8509   -5.8560    0.0000 C   0  0  0
    3.8889   -6.4578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  3
    4.9336   -3.1588    0.0000 Br  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  5  2  1
  5  6  1
  5  7  1
  7  8  2
  7  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
M  END
> <Name>
Molecule80

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
79

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3470

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.16554

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule83
  MOLSOFT 08121118112D

 26 30  0  0  0  0  0  0  0  0999 V2000
    2.0902   -5.4361    0.0000 C   0  0  0
    1.5865   -4.3469    0.0000 O   0  0  0
    2.4500   -3.1200    0.0000 C   0  0  0
    4.0000   -3.2600    0.0000 C   0  0  0
    4.8800   -2.0000    0.0000 C   0  0  0
    4.2400   -0.5900    0.0000 C   0  0  0
    4.9350    0.3883    0.0000 O   0  0  0
    2.7000   -0.4500    0.0000 C   0  0  0
    2.0400    0.9300    0.0000 C   0  0  0
    2.7188    1.9196    0.0000 O   0  0  0
    0.5000    1.0500    0.0000 C   0  0  0
   -0.1300    2.4500    0.0000 C   0  0  0
    0.7432    3.6702    0.0000 O   0  0  0
    0.2480    4.7632    0.0000 C   0  0  0
   -1.6600    2.6000    0.0000 C   0  0  0
   -2.5400    1.3200    0.0000 C   0  0  0
   -4.0800    1.1300    0.0000 O   0  0  0
   -4.3800   -0.3300    0.0000 C   0  0  3
   -5.5100   -1.4000    0.0000 O   0  0  0
   -4.8600   -2.8000    0.0000 C   0  0  0
   -3.3300   -2.6100    0.0000 C   0  0  0
   -3.0300   -1.1000    0.0000 C   0  0  3
   -1.9000    0.0000    0.0000 C   0  0  0
   -0.3500   -0.1800    0.0000 C   0  0  0
    0.2600   -1.5800    0.0000 O   0  0  0
    1.8000   -1.7200    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  1
 12 15  1
 15 16  2
 16 17  1
 18 17  1
 18 19  1
 19 20  1
 20 21  2
 22 21  1
 18 22  1
 22 23  1
 16 23  1
 23 24  2
 11 24  1
 24 25  1
 25 26  1
  3 26  1
  8 26  2
M  END
> <Name>
Molecule83

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
82

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4216

> <KregionPAH_Count>
0

> <Molecular_Weight>
354.31026

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule84
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -6.2352    0.9050    0.0000 O   0  5  0
   -5.1950    1.5032    0.0000 N   0  3  0
   -5.1933    2.7032    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 O   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 Cl  0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    4.9360   -1.3500    0.0000 Cl  0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -4.9360   -1.3500    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 10 12  2
 12 13  1
 12 14  1
 14 15  2
  8 15  1
 15 16  1
 16 17  1
  6 17  2
 17 18  1
 18 19  2
  4 19  1
 19 20  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule84

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
83

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3256

> <KregionPAH_Count>
0

> <Molecular_Weight>
332.52346

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule87
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
M  END
> <Name>
Molecule87

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
86

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
180

> <KregionPAH_Count>
0

> <Molecular_Weight>
75.06659

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule88
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -3.9987   -6.0599    0.0000 C   0  0  0
   -3.2822   -5.0973    0.0000 C   0  0  0
   -1.7823   -5.1146    0.0000 C   0  0  0
   -1.3024   -3.6934    0.0000 C   0  0  0
   -0.1591   -3.3290    0.0000 C   0  0  0
   -2.5059   -2.8197    0.0000 N   0  0  0
   -3.7293   -3.6655    0.0000 N   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 N   0  0  0
   -3.7006    0.8244    0.0000 N   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -2.5225    3.0401    0.0000 N   0  0  0
   -3.5737    3.6189    0.0000 N   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  4  6  1
  6  7  1
  2  7  2
  6  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 11 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 15 20  1
 20 21  2
 21 22  1
  8 22  2
 14 22  1
M  END
> <Name>
Molecule88

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
87

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2457

> <KregionPAH_Count>
0

> <Molecular_Weight>
293.32649

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule91
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.0037    2.7002    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0120   -3.0009    0.0000 C   0  0  0
    1.0556   -3.5932    0.0000 Br  0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  1
  9 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  2 17  1
 12 17  1
M  END
> <Name>
Molecule91

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
90

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1536

> <KregionPAH_Count>
0

> <Molecular_Weight>
285.17842

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule92
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -2.5978    2.7002    0.0000 N   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
  8 13  2
 13 14  1
 14 15  2
  2 15  1
  6 15  1
M  END
> <Name>
Molecule92

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
91

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
707

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.26366

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule93
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
M  END
> <Name>
Molecule93

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
92

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2400

> <KregionPAH_Count>
0

> <Molecular_Weight>
86.08924

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule95
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
   -7.7659   -3.0362    0.0000 O   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  3
   -5.4002   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  4 17  1
 17 18  1
 18 19  2
  2 19  1
 16 20  1
  6 20  1
 20 21  2
  9 21  1
 13 21  1
M  END
> <Name>
Molecule95

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
94

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2649

> <KregionPAH_Count>
1

> <Molecular_Weight>
270.32455

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule98
  MOLSOFT 08121118112D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -2.5563    9.4552    0.0000 C   0  0  0
   -2.5634    8.2553    0.0000 C   0  0  0
   -1.2688    7.4976    0.0000 C   0  0  0
   -1.2777    5.9976    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -3.9091   -1.5019    0.0000 C   0  0  0
   -3.9072   -2.7019    0.0000 O   0  0  0
   -4.9494   -0.9039    0.0000 O   0  0  0
   -3.8757    6.0130    0.0000 C   0  0  0
   -3.8669    7.5130    0.0000 C   0  0  0
   -5.1799    5.2703    0.0000 S   0  0  0
   -5.1879    4.0704    0.0000 O   0  0  0
   -6.2154    5.8768    0.0000 O   0  0  0
   -6.2230    4.6770    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  8 18  1
 13 18  1
 11 19  1
 19 20  2
 19 21  1
  5 22  1
 22 23  2
  2 23  1
 22 24  1
 24 25  2
 24 26  2
 24 27  1
M  END
> <Name>
Molecule98

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
97

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4288

> <KregionPAH_Count>
0

> <Molecular_Weight>
386.37855

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule101
  MOLSOFT 08121118112D

 24 29  0  0  0  0  0  0  0  0999 V2000
   -5.0500    0.1200    0.0000 C   0  0  0
   -5.0500    1.5500    0.0000 C   0  0  0
   -3.8100    2.2500    0.0000 C   0  0  0
   -2.5400    1.5500    0.0000 C   0  0  0
   -2.5400    0.1200    0.0000 C   0  0  0
   -3.8100   -0.5700    0.0000 C   0  0  0
   -1.3900   -0.6000    0.0000 C   0  0  0
   -1.4100   -2.1300    0.0000 C   0  0  0
   -0.1000   -2.8900    0.0000 C   0  0  0
   -0.1000   -4.4000    0.0000 C   0  0  0
    1.2100   -5.1500    0.0000 C   0  0  0
    2.5200   -4.3800    0.0000 C   0  0  0
    2.5200   -2.8700    0.0000 C   0  0  0
    1.2100   -2.1100    0.0000 C   0  0  0
    1.1900   -0.5700    0.0000 C   0  0  0
    2.4400    0.1200    0.0000 C   0  0  0
    2.4400    1.5500    0.0000 C   0  0  0
    3.7800    2.2900    0.0000 C   0  0  0
    3.7800    3.8300    0.0000 C   0  0  0
    2.4600    4.5900    0.0000 C   0  0  0
    1.1900    3.7700    0.0000 C   0  0  0
    1.1900    2.2500    0.0000 C   0  0  0
    0.0000    1.5500    0.0000 C   0  0  0
    0.0000    0.1200    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
 22 23  1
  4 23  1
 23 24  2
  7 24  1
 15 24  1
M  END
> <Name>
Molecule101

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
100

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2763

> <KregionPAH_Count>
0

> <Molecular_Weight>
306.39971

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule102
  MOLSOFT 08121118112D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.5000    1.9500    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 P   0  0  0
    5.4608    1.3502    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 N   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.4393    0.5997    0.0000 Cl  0  0  0
    7.8030   -1.5008    0.0000 C   0  0  0
    9.1038   -2.2494    0.0000 C   0  0  0
    9.1063   -3.4494    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  2 10  1
 10 11  1
 11 12  1
 12 13  1
 10 14  1
 14 15  1
 15 16  1
M  END
> <Name>
Molecule102

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
101

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1346

> <KregionPAH_Count>
0

> <Molecular_Weight>
293.08476

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
2

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule104
  MOLSOFT 08121118112D

  6  6  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 S   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  1  6  1
M  END
> <Name>
Molecule104

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
103

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1916

> <KregionPAH_Count>
0

> <Molecular_Weight>
104.17071

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule105
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
M  END
> <Name>
Molecule105

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
104

> <Kazius>
1

> <KaziusExpAmes>
1
1

> <KaziusIndex>
1921
2414

> <KregionPAH_Count>
0

> <Molecular_Weight>
107.15306

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule106
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.5190    0.0000 O   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  2 14  1
  9 14  1
M  END
> <Name>
Molecule106

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
105

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1884

> <KregionPAH_Count>
0

> <Molecular_Weight>
180.20202

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule107
  MOLSOFT 08121118112D

  9 10  0  0  0  0  0  0  0  0999 V2000
   -4.9594    2.6962    0.0000 C   0  0  0
   -4.9594    1.2202    0.0000 C   0  0  0
   -3.9360    0.1771    0.0000 C   0  0  0
   -2.4600    0.1771    0.0000 C   0  0  0
   -1.4170    1.2202    0.0000 C   0  0  3
    0.0000    1.9483    0.0000 O   0  0  0
   -1.4170    2.6962    0.0000 C   0  0  3
   -2.4600    3.7589    0.0000 C   0  0  0
   -3.9360    3.7589    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  7  6  1
  5  7  1
  7  8  1
  8  9  1
  1  9  1
M  END
> <Name>
Molecule107

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
106

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3036

> <KregionPAH_Count>
0

> <Molecular_Weight>
126.19616

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule108
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    5.5976    1.3869    0.0000 C   0  0  0
    4.0937    1.3869    0.0000 C   0  0  0
    3.3418    0.0668    0.0000 C   0  0  0
    4.0937   -1.2198    0.0000 C   0  0  0
    5.5976   -1.2198    0.0000 C   0  0  0
    6.3495    0.0668    0.0000 C   0  0  0
    3.3418   -2.5064    0.0000 C   0  0  0
    1.8547   -2.5064    0.0000 C   0  0  0
    1.0861   -1.2198    0.0000 C   0  0  0
   -0.4010   -1.2198    0.0000 N   0  0  0
   -1.1529    0.0668    0.0000 C   0  0  0
   -2.6567    0.0668    0.0000 C   0  0  0
   -3.4087    1.3869    0.0000 C   0  0  0
   -2.6567    2.6735    0.0000 C   0  0  0
   -3.4087    3.9768    0.0000 C   0  0  0
   -2.6567    5.2634    0.0000 C   0  0  0
   -1.1529    5.2634    0.0000 C   0  0  0
   -0.4010    3.9768    0.0000 C   0  0  0
   -1.1529    2.6735    0.0000 C   0  0  0
   -0.4010    1.3869    0.0000 C   0  0  0
    1.0861    1.3869    0.0000 C   0  0  0
    1.8547    0.0668    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  4  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 14 19  1
 19 20  2
 11 20  1
 20 21  1
 21 22  2
  3 22  1
  9 22  1
M  END
> <Name>
Molecule108

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
107

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3668

> <KregionPAH_Count>
0

> <Molecular_Weight>
281.3505

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule110
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.3447   -3.1374    0.0000 C   0  0  0
   -1.3074   -3.7406    0.0000 N   0  0  0
   -1.3115   -4.9406    0.0000 C   0  0  0
   -0.0048   -2.9950    0.0000 C   0  0  0
    1.2926   -3.7495    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5030    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8934   -3.7569    0.0000 C   0  0  0
    5.1961   -3.0132    0.0000 C   0  0  0
    6.4915   -3.7695    0.0000 C   0  0  0
    6.4843   -5.2694    0.0000 C   0  0  0
    5.1817   -6.0132    0.0000 C   0  0  0
    3.8862   -5.2570    0.0000 N   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
  6 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
M  END
> <Name>
Molecule110

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
101

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
109

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
255.35804

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule113
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
M  END
> <Name>
Molecule113

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
112

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
474

> <KregionPAH_Count>
0

> <Molecular_Weight>
121.17964

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule114
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 S   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.6078   -5.9988    0.0000 S   0  0  0
   -2.6109   -7.4996    0.0000 C   0  0  0
   -1.3118   -8.2497    0.0000 C   0  0  0
   -1.3119   -9.7497    0.0000 C   0  0  0
   -2.6109  -10.4997    0.0000 C   0  0  0
   -3.9100   -9.7497    0.0000 C   0  0  0
   -3.9099   -8.2497    0.0000 C   0  0  0
   -4.9492   -7.6497    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
M  END
> <Name>
Molecule114

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
113

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
356

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.42024

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule116
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule116

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
115

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
478

> <KregionPAH_Count>
0

> <Molecular_Weight>
154.12344

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule119
  MOLSOFT 08121118112D

 12 14  0  0  0  0  0  0  0  0999 V2000
    0.8944    2.4276    0.0000 C   0  0  0
   -0.9674    2.4458    0.0000 C   0  0  0
   -1.2594    0.9674    0.0000 C   0  0  0
   -2.5371    0.2373    0.0000 C   0  0  0
   -2.5371   -1.2229    0.0000 C   0  0  0
   -1.2594   -1.9530    0.0000 C   0  0  0
    0.0000   -1.2229    0.0000 C   0  0  0
    1.2777   -1.9530    0.0000 C   0  0  0
    2.5553   -1.2229    0.0000 C   0  0  0
    2.5553    0.2373    0.0000 C   0  0  0
    1.2777    0.9674    0.0000 C   0  0  0
    0.0000    0.2373    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  1 11  1
 11 12  2
  3 12  1
  7 12  1
M  END
> <Name>
Molecule119

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
118

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2673

> <KregionPAH_Count>
0

> <Molecular_Weight>
154.2078

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule120
  MOLSOFT 08121118112D

 31 33  0  0  0  0  0  0  0  0999 V2000
   -3.5849    8.1344    0.0000 C   0  0  0
   -2.5508    7.5255    0.0000 N   0  0  0
   -1.5067    8.1169    0.0000 C   0  0  0
   -2.5627    6.0247    0.0000 C   0  0  0
   -1.2694    5.2632    0.0000 C   0  0  0
   -1.2813    3.7624    0.0000 C   0  0  0
    0.0120    3.0009    0.0000 N   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.6098    3.0009    0.0000 N   0  3  0
    3.6534    3.5933    0.0000 O   0  0  0
    1.5752    3.6089    0.0000 O   0  5  0
    2.6098   -3.0009    0.0000 N   0  0  0
    3.9150   -3.7418    0.0000 C   0  0  0
    3.9270   -5.2425    0.0000 C   0  0  0
    4.9706   -5.8349    0.0000 O   0  0  0
    1.3174   -3.7640    0.0000 C   0  0  0
    1.3310   -5.2648    0.0000 C   0  0  0
    0.2977   -5.8748    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  8 21  1
 16 21  1
 20 22  1
 22 23  2
 22 24  1
 17 25  1
 25 26  1
 26 27  1
 27 28  1
 25 29  1
 29 30  1
 30 31  1
M  CHG  2  22   1  24  -1
M  END
> <Name>
Molecule120

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
119

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3454

> <KregionPAH_Count>
0

> <Molecular_Weight>
427.49675

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule121
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  9 12  1
 12 13  2
M  END
> <Name>
Molecule121

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
120

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1434

> <KregionPAH_Count>
0

> <Molecular_Weight>
179.21572

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule122
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
    0.0000    3.0008    0.0000 S   0  0  0
    1.0388    3.6015    0.0000 O   0  0  0
   -1.0394    3.6005    0.0000 O   0  0  0
   -0.0006    4.2008    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
  8  9  1
  4 10  1
 10 11  2
 10 12  2
 10 13  1
M  END
> <Name>
Molecule122

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
121

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2056

> <KregionPAH_Count>
0

> <Molecular_Weight>
221.66132

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule123
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  1
  9 11  1
  5 11  1
M  END
> <Name>
Molecule123

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
122

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3007

> <KregionPAH_Count>
0

> <Molecular_Weight>
155.19431

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule124
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    4.9394    0.1503    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
M  END
> <Name>
Molecule124

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
123

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2949

> <KregionPAH_Count>
0

> <Molecular_Weight>
90.08124

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule125
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
M  END
> <Name>
Molecule125

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
124

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2219

> <KregionPAH_Count>
0

> <Molecular_Weight>
72.06265

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule127
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
M  END
> <Name>
Molecule127

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
126

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3398

> <KregionPAH_Count>
0

> <Molecular_Weight>
86.1323

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule128
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -3.0008    0.0000 C   0  0  0
   -1.2978   -3.7529    0.0000 C   0  0  0
   -1.2955   -5.2529    0.0000 C   0  0  0
    0.0048   -6.0009    0.0000 C   0  0  0
    1.3026   -5.2488    0.0000 C   0  0  0
    1.3002   -3.7488    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
M  END
> <Name>
Molecule128

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
127

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1336

> <KregionPAH_Count>
0

> <Molecular_Weight>
183.20596

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule130
  MOLSOFT 08121118112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 S   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 C   0  0  0
    1.5608   -0.6002    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    6.4969    2.2508    0.0000 C   0  0  0
    5.4568    2.8494    0.0000 S   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  1
  3  6  1
  6  7  2
  6  8  1
  9  8  1
  9 10  1
 10 11  1
  9 12  1
 12 13  2
 12 14  1
M  END
> <Name>
Molecule130

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
129

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2161

> <KregionPAH_Count>
0

> <Molecular_Weight>
237.3396

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule131
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 N   0  3  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 N   0  3  0
   -6.2395    3.5946    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
M  CHG  2   2   1  11   1
M  END
> <Name>
Molecule131

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
130

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3247

> <KregionPAH_Count>
0

> <Molecular_Weight>
186.25296

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule134
  MOLSOFT 08121118112D

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   14.2999    1.9500    0.0000 O   0  0  0
   15.5999    0.0000    0.0000 O   0  0  0
   16.8999    0.7500    0.0000 O   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   18.1999   -1.2000    0.0000 O   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.7998    0.0000    0.0000 C   0  0  0
   22.0998    0.7500    0.0000 C   0  0  0
   23.3998    0.0000    0.0000 C   0  0  0
   24.6998    0.7500    0.0000 C   0  0  0
   25.9998    0.0000    0.0000 C   0  0  0
   27.2998    0.7500    0.0000 C   0  0  0
   28.5998    0.0000    0.0000 C   0  0  0
   29.8998    0.7500    0.0000 C   0  0  0
   31.1998    0.0000    0.0000 C   0  0  0
   32.2392    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  1
 15 16  1
 16 17  2
 16 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  1
 23 24  1
 24 25  1
 25 26  1
 26 27  1
 27 28  1
M  END
> <Name>
Molecule134

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
133

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1470

> <KregionPAH_Count>
0

> <Molecular_Weight>
398.61963

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule136
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988   -1.5004    0.0000 S   0  0  0
   -3.6384   -0.9011    0.0000 O   0  0  0
   -2.5984   -2.7004    0.0000 O   0  0  0
   -3.6377   -2.1009    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  8 10  1
 10 11  2
 10 12  2
 10 13  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule136

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
135

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2160

> <KregionPAH_Count>
0

> <Molecular_Weight>
203.1726

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule137
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988   -1.5004    0.0000 C   0  0  0
   -3.6384   -0.9011    0.0000 C   0  0  0
   -2.5984   -2.7004    0.0000 C   0  0  0
   -3.6377   -2.1009    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  3  9  1
  8 10  1
 10 11  1
 10 12  1
 10 13  1
M  END
> <Name>
Molecule137

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
136

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1600

> <KregionPAH_Count>
0

> <Molecular_Weight>
180.24354

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule139
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  3
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -0.2414   -2.0691    0.0000 C   0  0  0
   -2.3479   -2.0756    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.8911   -1.5017    0.0000 C   0  0  0
    3.8894   -2.7017    0.0000 O   0  0  0
    4.9314   -0.9035    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    3.6321    1.3486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -0.2414    2.0691    0.0000 C   0  0  0
   -2.3479    2.0756    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  4  6  1
  4  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 10 12  1
  9 13  2
 13 14  1
 13 15  1
 15 16  2
  7 16  1
 16 17  1
  2 17  1
 17 18  1
 17 19  1
M  END
> <Name>
Molecule139

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
138

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1111

> <KregionPAH_Count>
0

> <Molecular_Weight>
258.39843

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule140
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
   -5.6058   -1.9465    0.0000 O   0  0  0
   -5.2274   -0.8077    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  3 16  1
 15 17  1
  5 17  1
 17 18  2
  8 18  1
 12 18  1
M  END
> <Name>
Molecule140

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
139

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
945

> <KregionPAH_Count>
2

> <Molecular_Weight>
232.27657

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule142
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.0413    2.9885    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    0.8030    2.5185    0.0000 C   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3
    0.8030   -0.3650    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -5.2209   -2.4390    0.0000 O   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    4.5625    0.3285    0.0000 C   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    3.3371    1.3372    0.0000 O   0  0  0
    4.5984    3.2544    0.0000 C   0  0  0
    5.6339    3.8610    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
  5 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 13 15  1
  9 15  1
  6 16  1
  2 16  1
 16 17  1
 17 18  1
 19 18  1
  2 19  1
 19 20  1
 19 21  1
 21 22  3
M  END
> <Name>
Molecule142

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
141

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4135

> <KregionPAH_Count>
0

> <Molecular_Weight>
298.41924

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule146
  MOLSOFT 08121118112D

 25 29  0  0  0  0  0  0  0  0999 V2000
   10.7878    1.3379    0.0000 C   0  0  0
   10.9127   -0.1568    0.0000 C   0  0  0
    9.5297   -0.7375    0.0000 N   0  0  0
    8.5718    0.4002    0.0000 C   0  0  0
    9.3276    1.6811    0.0000 N   0  0  0
    7.0761    0.2776    0.0000 C   0  0  0
    6.4347   -1.0784    0.0000 C   0  0  0
    4.9397   -1.2009    0.0000 C   0  0  0
    4.0896    0.0290    0.0000 C   0  0  0
    4.7275    1.3885    0.0000 C   0  0  0
    6.2225    1.5111    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
   -3.6168   -1.4950    0.0000 C   0  0  0
   -3.7580   -2.9756    0.0000 N   0  0  0
   -5.2259   -3.2843    0.0000 C   0  0  0
   -5.9730   -1.9836    0.0000 C   0  0  0
   -4.9669   -0.8711    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  1  5  1
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  9 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 19 20  1
 12 20  1
 17 21  1
 21 22  2
 22 23  1
 23 24  1
 24 25  1
 21 25  1
M  END
> <Name>
Molecule146

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
145

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1744

> <KregionPAH_Count>
0

> <Molecular_Weight>
329.39836

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule147
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
   -5.3914   -0.5742    0.0000 C   0  0  0
   -4.3376    0.0000    0.0000 C   0  0  3
   -3.0570   -0.8262    0.0000 C   0  0  0
   -1.7557    0.0000    0.0000 C   0  0  3
   -1.7557    1.3839    0.0000 C   0  0  3
   -0.4751    2.1275    0.0000 C   0  0  0
    0.7849    1.3839    0.0000 C   0  0  0
    2.1895    1.8383    0.0000 C   0  0  0
    3.0570    0.6403    0.0000 N   0  0  0
    2.1895   -0.5370    0.0000 C   0  0  0
    2.4993   -1.9623    0.0000 C   0  0  0
    0.8262   -3.0570    0.0000 C   0  0  0
   -0.4338   -2.3134    0.0000 C   0  0  0
   -0.4751   -0.8262    0.0000 C   0  0  0
    0.8056    0.0000    0.0000 C   0  0  0
   -3.0570    2.1275    0.0000 N   0  0  0
   -3.0612    3.3275    0.0000 C   0  0  0
   -4.3376    1.3839    0.0000 C   0  0  0
  2  1  1
  2  3  1
  4  3  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  4 14  1
 14 15  2
  7 15  1
 10 15  1
  5 16  1
 16 17  1
 16 18  1
  2 18  1
M  END
> <Name>
Molecule147

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
146

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4282

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.3434

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule148
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
    9.0999    1.9500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.4393    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  2
M  END
> <Name>
Molecule148

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
147

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2668

> <KregionPAH_Count>
0

> <Molecular_Weight>
156.22214

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule149
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    4.9336   -3.1588    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  9 12  1
 12 13  2
 12 14  1
M  END
> <Name>
Molecule149

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
148

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2652

> <KregionPAH_Count>
0

> <Molecular_Weight>
193.20254

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
1

$$$$
Molecule150
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6384   -0.9011    0.0000 Cl  0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    2.5984   -2.7004    0.0000 Cl  0  0  0
    3.6377   -2.1009    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
M  END
> <Name>
Molecule150

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
149

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
956

> <KregionPAH_Count>
0

> <Molecular_Weight>
195.4736

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule155
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 C   0  0  0
   -3.6380    2.1004    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  3
M  END
> <Name>
Molecule155

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
154

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
503

> <KregionPAH_Count>
0

> <Molecular_Weight>
117.14788

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule157
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    3.3606   -2.8684    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 O   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 S   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -3.6217    1.4865    0.0000 O   0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0
   -6.2216    1.4644    0.0000 C   0  0  3
   -7.6421    1.4091    0.0000 C   0  0  0
   -6.9008    2.7132    0.0000 O   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 11 10  1
 11 12  1
 12 13  1
 11 13  1
  8 14  2
 14 15  1
 15 16  2
  3 16  1
  6 16  1
M  END
> <Name>
Molecule157

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
156

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1765

> <KregionPAH_Count>
0

> <Molecular_Weight>
237.27494

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule159
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    5.1969   -1.5008    0.0000 N   0  0  0
    4.1568   -2.0994    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 N   0  0  0
    7.7999    0.0000    0.0000 N   0  0  0
    9.0999    0.7500    0.0000 N   0  3  0
   10.1394    0.1503    0.0000 O   0  0  0
    9.0999    1.9500    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  5  8  1
  8  9  2  3
  8 10  1
 10 11  1
 11 12  2
 11 13  1
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule159

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
158

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4045

> <KregionPAH_Count>
0

> <Molecular_Weight>
189.17253

> <N_nitro_Count>
1

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule160
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
M  END
> <Name>
Molecule160

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
1

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
159

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1807

> <KregionPAH_Count>
0

> <Molecular_Weight>
89.09317

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule161
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.2387   -0.9161    0.0000 C   0  0  0
    5.1972   -1.5121    0.0000 N   0  0  0
    5.1931   -2.7121    0.0000 C   0  0  0
    3.8999   -0.7576    0.0000 S   0  0  0
    3.9040    0.4424    0.0000 O   0  0  0
    4.9411   -0.1611    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 S   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 F   0  0  0
    3.8916   -4.9570    0.0000 Cl  0  0  0
    4.9316   -4.3586    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  4  6  2
  4  7  1
  7  8  1
  8  9  1
  9 10  1
  9 11  1
  9 12  1
  7 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
M  END
> <Name>
Molecule161

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
160

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3387

> <KregionPAH_Count>
0

> <Molecular_Weight>
333.23024

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
5

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule163
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -3.3560    1.3452    0.0000 Cl  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.3560   -1.3452    0.0000 Cl  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
   -0.9991   -2.7132    0.0000 Cl  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.0907   -2.3426    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 O   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.0825    2.3453    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -0.9991    2.7132    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  2
 11 13  1
  7 13  1
 13 14  2
  2 14  1
 14 15  1
M  END
> <Name>
Molecule163

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
162

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3643

> <KregionPAH_Count>
0

> <Molecular_Weight>
285.8958

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule164
  MOLSOFT 08121118112D

 17 20  0  0  0  0  0  0  0  0999 V2000
   -3.2691    1.9709    0.0000 C   0  0  0
   -3.8948    0.6257    0.0000 C   0  0  0
   -2.7999   -0.3598    0.0000 C   0  0  0
   -2.7999   -1.8770    0.0000 C   0  0  0
   -1.4860   -2.6434    0.0000 C   0  0  0
   -0.1877   -1.8770    0.0000 C   0  0  0
    1.0949   -2.6434    0.0000 C   0  0  0
    2.4088   -1.8770    0.0000 C   0  0  0
    2.4088   -0.3598    0.0000 C   0  0  0
    3.7071    0.3910    0.0000 C   0  0  0
    3.7071    1.8770    0.0000 C   0  0  0
    2.3775    2.6434    0.0000 C   0  0  0
    1.0949    1.8770    0.0000 C   0  0  0
    1.0949    0.3910    0.0000 C   0  0  0
   -0.1877   -0.3598    0.0000 C   0  0  0
   -1.4860    0.3910    0.0000 C   0  0  0
   -1.7832    1.7988    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
  6 15  1
 15 16  2
  3 16  1
 16 17  1
  1 17  1
M  END
> <Name>
Molecule164

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
163

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3377

> <KregionPAH_Count>
1

> <Molecular_Weight>
218.29306

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule165
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    1.3497    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  3
M  END
> <Name>
Molecule165

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
164

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3608

> <KregionPAH_Count>
0

> <Molecular_Weight>
70.09314

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule169
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
M  END
> <Name>
Molecule169

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
168

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1334

> <KregionPAH_Count>
0

> <Molecular_Weight>
108.13782

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule171
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 Br  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
M  END
> <Name>
Molecule171

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
170

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
730

> <KregionPAH_Count>
0

> <Molecular_Weight>
171.03448

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule173
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -4.6560    0.8780    0.0000 C   0  0  0
   -3.6217    1.4865    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -0.9971    3.0138    0.0000 N   0  0  0
   -2.2935    3.7700    0.0000 C   0  0  0
   -2.2878    5.2708    0.0000 C   0  0  0
   -3.3243    5.8754    0.0000 Cl  0  0  0
    0.3042    3.7615    0.0000 C   0  0  0
    0.3083    5.2623    0.0000 C   0  0  0
    1.3487    5.8601    0.0000 Cl  0  0  0
    4.0872    0.0382    0.0000 N   0  3  0
    4.6738    1.0851    0.0000 O   0  0  0
    4.7008   -0.9930    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
  6 10  1
 10 11  2
  3 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 12 16  1
 16 17  1
 17 18  1
  8 19  1
 19 20  2
 19 21  1
M  CHG  2  19   1  21  -1
M  END
> <Name>
Molecule173

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
172

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1497

> <KregionPAH_Count>
0

> <Molecular_Weight>
333.16726

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
2

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule175
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6384   -0.9011    0.0000 F   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    2.5984   -2.7004    0.0000 F   0  0  0
    3.6377   -2.1009    0.0000 F   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
M  END
> <Name>
Molecule175

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
174

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2306

> <KregionPAH_Count>
0

> <Molecular_Weight>
180.55486

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule176
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 S   0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0
   -3.6383    2.0999    0.0000 O   0  0  0
   -2.5998    3.0012    0.0000 N   0  0  0
   -3.6390    3.6012    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  8 10  2
  8 11  1
 11 12  1
M  END
> <Name>
Molecule176

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
175

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2939

> <KregionPAH_Count>
0

> <Molecular_Weight>
186.2315

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule177
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 F   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 F   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 F   0  0  0
    3.6391   -0.6002    0.0000 F   0  0  0
    2.6000   -1.2000    0.0000 F   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  4  6  1
  4  7  1
M  END
> <Name>
Molecule177

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
176

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3738

> <KregionPAH_Count>
0

> <Molecular_Weight>
120.02135

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule179
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 S   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  5  7  2
  7  8  1
  2  8  2
  8  9  1
M  END
> <Name>
Molecule179

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
178

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4130

> <KregionPAH_Count>
0

> <Molecular_Weight>
142.17893

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule180
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
  9 11  1
 11 12  2
 11 13  1
M  CHG  4   1  -1   2   1  11   1  13  -1
M  END
> <Name>
Molecule180

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
179

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
230

> <KregionPAH_Count>
0

> <Molecular_Weight>
202.55201

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule181
  MOLSOFT 08121118112D

 16 19  0  0  0  0  0  0  0  0999 V2000
   -3.7574   -0.5043    0.0000 C   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 N   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  1 14  1
 13 15  1
  3 15  1
 15 16  2
  6 16  1
 10 16  1
M  END
> <Name>
Molecule181

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
180

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1618

> <KregionPAH_Count>
0

> <Molecular_Weight>
203.23866

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule183
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 N   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  6 15  1
 10 15  1
  7 16  2
 16 17  1
  4 17  1
 17 18  2
  1 18  1
M  END
> <Name>
Molecule183

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
182

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1129

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.27593

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule184
  MOLSOFT 08121118112D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    2.6031   -1.5008    0.0000 C   0  0  0
    3.6432   -2.0994    0.0000 C   0  0  0
    1.5649   -2.1026    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 S   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 Cl  0  0  0
    9.0999    1.9500    0.0000 Cl  0  0  0
    7.7999   -1.2000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  5  7  1
  4  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 12 16  1
M  END
> <Name>
Molecule184

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
183

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
687

> <KregionPAH_Count>
0

> <Molecular_Weight>
304.66414

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
5

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule185
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  7  9  2
  2  9  1
M  END
> <Name>
Molecule185

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
184

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1282

> <KregionPAH_Count>
0

> <Molecular_Weight>
121.17964

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule186
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    5.2000   -1.2000    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  4  3  1
  4  5  1
  4  6  1
  6  7  1
  2  8  1
  8  9  2
M  END
> <Name>
Molecule186

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
185

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
960

> <KregionPAH_Count>
0

> <Molecular_Weight>
134.1338

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule188
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  8 10  1
  2 10  1
 10 11  2
  7 12  1
M  END
> <Name>
Molecule188

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
187

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2462

> <KregionPAH_Count>
0

> <Molecular_Weight>
245.875

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
8

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule189
  MOLSOFT 08121118112D

 21 20  0  0  0  0  0  0  0  0999 V2000
    5.4611    2.8514    0.0000 C   0  0  0
    6.5000    2.2507    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.1985   -1.5008    0.0000 O   0  0  0
    3.8985   -2.2508    0.0000 C   0  0  0
    2.8597   -1.6502    0.0000 O   0  0  0
    3.8971   -3.7516    0.0000 C   0  0  0
    2.8577   -4.3513    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   10.3999   -1.2000    0.0000 O   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.7393    0.1503    0.0000 C   0  0  0
    5.1732    1.5119    0.0000 C   0  0  0
    3.8747    0.7593    0.0000 O   0  0  0
    2.5732    1.5066    0.0000 C   0  0  0
    2.5708    2.7066    0.0000 O   0  0  0
    1.2748    0.7539    0.0000 C   0  0  0
    0.2341    1.3515    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  3 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  2
  3 16  1
 16 17  1
 17 18  1
 18 19  2
 18 20  1
 20 21  2
M  END
> <Name>
Molecule189

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
188

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1803

> <KregionPAH_Count>
0

> <Molecular_Weight>
296.3157

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule191
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
   -5.4769    2.4941    0.0000 O   0  0  0
   -4.4400    1.8900    0.0000 C   0  0  3
   -3.1700    2.6100    0.0000 C   0  0  0
   -1.9000    1.8700    0.0000 C   0  0  0
   -1.9000    0.3800    0.0000 C   0  0  0
   -3.1700   -0.3400    0.0000 C   0  0  0
   -3.1700   -1.8100    0.0000 C   0  0  0
   -1.9000   -2.5400    0.0000 C   0  0  0
   -0.6300   -1.8300    0.0000 C   0  0  0
    1.9000   -1.8300    0.0000 C   0  0  0
    3.1700   -2.5400    0.0000 C   0  0  0
    4.4400   -1.8300    0.0000 C   0  0  0
    4.4400   -0.3800    0.0000 C   0  0  0
    3.1700    0.3300    0.0000 C   0  0  0
    3.1700    1.7800    0.0000 C   0  0  0
    1.9000    2.5000    0.0000 C   0  0  0
    0.6300    1.7800    0.0000 C   0  0  0
    0.6300    0.3300    0.0000 C   0  0  0
   -0.6300   -0.3800    0.0000 C   0  0  0
    1.9000   -0.3800    0.0000 C   0  0  0
   -4.4400    0.4200    0.0000 C   0  0  3
   -5.4839   -0.1718    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  1
  5 19  1
  9 19  2
 18 20  2
 10 20  1
 14 20  1
 21  6  1
  2 21  1
 21 22  1
M  END
> <Name>
Molecule191

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
190

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3646

> <KregionPAH_Count>
0

> <Molecular_Weight>
286.32396

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule193
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
  6 12  1
M  END
> <Name>
Molecule193

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
192

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3620

> <KregionPAH_Count>
0

> <Molecular_Weight>
182.60368

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule194
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule194

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
193

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3968

> <KregionPAH_Count>
0

> <Molecular_Weight>
151.16256

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule195
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
    7.7999   -1.2000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
M  END
> <Name>
Molecule195

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
194

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
334

> <KregionPAH_Count>
0

> <Molecular_Weight>
144.17168

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule198
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -5.0053    2.7722    0.0000 O   0  0  0
   -5.0029    1.5722    0.0000 C   0  0  0
   -6.0412    0.9705    0.0000 O   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  3
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 N   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
  1  2  1
  2  3  2
  4  2  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  4  9  1
  7 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  6 16  1
 11 16  1
M  END
> <Name>
Molecule198

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
197

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3892

> <KregionPAH_Count>
0

> <Molecular_Weight>
216.23588

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule199
  MOLSOFT 08121118112D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -1.3048   -9.4580    0.0000 C   0  0  0
   -1.3044   -8.2580    0.0000 C   0  0  0
   -2.3436   -7.6580    0.0000 C   0  0  0
   -0.0049   -7.5072    0.0000 C   0  0  0
   -0.0044   -6.0064    0.0000 C   0  0  3
    1.2951   -5.2556    0.0000 N   0  0  0
    1.2956   -3.7547    0.0000 C   0  0  0
    0.2564   -3.1547    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  3
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    2.8509   -5.8560    0.0000 O   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 N   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    7.5257   -7.6666    0.0000 O   0  0  0
    6.4833   -9.7656    0.0000 C   0  0  0
    7.5213  -10.3678    0.0000 N   0  0  0
   -1.3026   -5.2533    0.0000 C   0  0  0
   -1.3009   -4.0533    0.0000 O   0  0  0
   -2.3429   -5.8515    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  2
  9  7  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
  9 17  1
 17 18  1
 18 19  2
 18 20  1
 20 21  1
 21 22  1
 22 23  2
 22 24  1
 24 25  1
  5 26  1
 26 27  2
 26 28  1
M  END
> <Name>
Molecule199

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
198

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4294

> <KregionPAH_Count>
0

> <Molecular_Weight>
392.44941

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule200
  MOLSOFT 08121118112D

 15 14  0  0  0  0  0  0  0  0999 V2000
    7.7999   -1.2000    0.0000 N   0  0  0
    7.7999    0.0000    0.0000 C   0  0  3
    6.5000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 S   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    1.9500    0.0000 Cl  0  0  0
    0.2609    1.3502    0.0000 Cl  0  0  0
    3.9000    1.9500    0.0000 Cl  0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 O   0  0  0
    9.0999    1.9500    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  1
  8 10  1
  8 11  1
  5 12  1
  2 13  1
 13 14  2
 13 15  1
M  END
> <Name>
Molecule200

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
199

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
650

> <KregionPAH_Count>
0

> <Molecular_Weight>
333.44734

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
10

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule203
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.2535   -9.7611    0.0000 C   0  0  0
    1.5502   -8.7888    0.0000 C   0  0  0
    2.1626   -7.4186    0.0000 C   0  0  0
    1.2830   -6.2026    0.0000 N   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    3.0890   -4.7091    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 N   0  3  0
   -1.0432    3.3727    0.0000 O   0  0  0
    1.0350    3.3761    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
  9 13  2
 11 14  1
 14 15  2
 14 16  1
M  CHG  2  14   1  16  -1
M  END
> <Name>
Molecule203

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
202

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2528

> <KregionPAH_Count>
0

> <Molecular_Weight>
224.21328

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule204
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -2.5784    1.9482    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 P   0  0  0
   -3.8773   -0.0189    0.0000 O   0  0  0
   -3.8824   -1.5198    0.0000 C   0  0  0
   -5.1687   -2.2890    0.0000 C   0  0  0
   -5.1455   -3.7888    0.0000 C   0  0  0
   -3.8351   -4.5186    0.0000 C   0  0  0
   -2.5478   -3.7486    0.0000 C   0  0  0
   -2.5710   -2.2488    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 O   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  2 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
  2 18  1
M  END
> <Name>
Molecule204

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
203

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3004

> <KregionPAH_Count>
0

> <Molecular_Weight>
262.1978

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule206
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    4.9336   -3.1588    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Br  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
  6 12  1
M  END
> <Name>
Molecule206

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
206

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3973

> <KregionPAH_Count>
0

> <Molecular_Weight>
228.0891

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
1

$$$$
Molecule207
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 C   0  0  0
    6.2391   -0.6002    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  7  9  1
  7 10  1
M  END
> <Name>
Molecule207

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
207

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1488

> <KregionPAH_Count>
0

> <Molecular_Weight>
142.19556

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule208
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
M  END
> <Name>
Molecule208

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
208

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3602

> <KregionPAH_Count>
0

> <Molecular_Weight>
106.165

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule209
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -3.3560    1.3452    0.0000 N   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 N   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
   -0.9991   -2.7132    0.0000 O   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    3.7889    0.0269    0.0000 O   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.1749    2.6315    0.0000 C   0  0  3
    3.6243    2.9682    0.0000 O   0  0  0
    3.7308    4.4645    0.0000 C   0  0  3
    5.0039    5.2543    0.0000 C   0  0  0
    6.0620    4.6881    0.0000 O   0  0  0
    2.3406    5.0280    0.0000 C   0  0  3
    2.0517    6.1927    0.0000 O   0  0  0
    1.3751    3.8801    0.0000 C   0  0  3
    0.1776    3.9578    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 11 10  1
 11 12  1
 13 12  1
 13 14  1
 14 15  1
 13 16  1
 16 17  1
 16 18  1
 11 18  1
 18 19  1
 10 20  1
  6 20  1
 20 21  2
  2 21  1
M  END
> <Name>
Molecule209

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
209

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4078

> <KregionPAH_Count>
0

> <Molecular_Weight>
299.24012

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule210
  MOLSOFT 08121118112D

 17 20  0  0  0  0  0  0  0  0999 V2000
    4.7360   -0.0077    0.0000 N   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  0
   -3.6811    0.3133    0.0000 C   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    1.1095   -0.5221    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
  2 16  1
 16 17  2
  5 17  1
 12 17  1
M  END
> <Name>
Molecule210

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
210

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1256

> <KregionPAH_Count>
0

> <Molecular_Weight>
217.26524

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule211
  MOLSOFT 08121118112D

 30 31  0  0  0  0  0  0  0  0999 V2000
    9.4781  -17.8683    0.0000 C   0  0  0
    8.7782  -16.8936    0.0000 N   0  0  0
    9.3953  -15.5255    0.0000 C   0  0  0
    8.5214  -14.3085    0.0000 C   0  0  0
    8.9899  -12.8836    0.0000 O   0  0  0
    7.7794  -12.0195    0.0000 C   0  0  0
    7.7815  -10.5187    0.0000 C   0  0  0
    6.4833   -9.7656    0.0000 S   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 N   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    2.5886   -6.0033    0.0000 N   0  0  0
    1.2912   -5.2488    0.0000 S   0  0  0
    0.2497   -5.8448    0.0000 O   0  0  0
    0.2542   -4.6450    0.0000 O   0  0  0
    1.2954   -4.0488    0.0000 C   0  0  0
    6.5629  -12.8751    0.0000 C   0  0  0
    7.0214  -14.3033    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 15 14  1
 15 16  1
 15 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 20 22  1
 22 23  2
 17 23  1
 12 24  1
 24 25  1
 25 26  2
 25 27  2
 25 28  1
  6 29  2
 29 30  1
  4 30  2
M  END
> <Name>
Molecule211

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
211

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3374

> <KregionPAH_Count>
0

> <Molecular_Weight>
456.57942

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule213
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
  8  9  1
M  END
> <Name>
Molecule213

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
213

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3862

> <KregionPAH_Count>
0

> <Molecular_Weight>
122.16769

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule214
  MOLSOFT 08121118112D

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    7.7999    0.0000    0.0000 S   0  0  0
    9.0999    0.7500    0.0000 P   0  0  0
    9.0999   -0.4500    0.0000 S   0  0  0
   10.3999    0.0000    0.0000 O   0  0  0
   11.4393    0.5997    0.0000 C   0  0  0
    9.0999    2.2507    0.0000 O   0  0  0
   10.1388    2.8514    0.0000 C   0  0  0
    6.5030    2.2508    0.0000 C   0  0  0
    5.4649    2.8526    0.0000 O   0  0  0
    7.8039    2.9994    0.0000 O   0  0  0
    7.8069    4.5002    0.0000 C   0  0  0
    8.8470    5.0987    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  7  6  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  1
  9 13  1
 13 14  1
  7 15  1
 15 16  2
 15 17  1
 17 18  1
 18 19  1
M  END
> <Name>
Molecule214

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
214

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1160

> <KregionPAH_Count>
0

> <Molecular_Weight>
330.35802

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule215
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
M  END
> <Name>
Molecule215

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
215

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3978

> <KregionPAH_Count>
0

> <Molecular_Weight>
144.17322

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule217
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    1.5000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    1.5000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    1.5000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 N   0  0  0
  1  2  3
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  3
M  END
> <Name>
Molecule217

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
217

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2516

> <KregionPAH_Count>
0

> <Molecular_Weight>
123.15576

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule218
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
M  END
> <Name>
Molecule218

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
218

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1991

> <KregionPAH_Count>
0

> <Molecular_Weight>
72.10572

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule220
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  6  9  1
  9 10  2
  3 10  1
M  END
> <Name>
Molecule220

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
220

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
188

> <KregionPAH_Count>
0

> <Molecular_Weight>
134.1751

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule221
  MOLSOFT 08121118112D

 36 39  0  0  0  0  0  0  0  0999 V2000
    9.7937    4.4817    0.0000 C   0  0  0
    9.7992    3.2818    0.0000 C   0  0  0
    8.5033    2.5246    0.0000 C   0  0  0
    8.5099    1.3246    0.0000 O   0  0  0
    7.1993    3.2675    0.0000 O   0  0  0
    5.9034    2.5103    0.0000 C   0  0  0
    4.5993    3.2532    0.0000 C   0  0  0
    4.5927    4.4532    0.0000 O   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    2.3183    3.6431    0.0000 O   0  0  0
    2.8229    5.0565    0.0000 C   0  0  0
    4.0034    5.2718    0.0000 O   0  0  0
    1.8519    6.2009    0.0000 C   0  0  0
    2.2554    7.3310    0.0000 C   0  0  0
    4.5625    1.8067    0.0000 C   0  0  3
    5.4289    2.3060    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    0.8030   -0.3650    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  3
    1.8698   -2.3902    0.0000 Cl  0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -5.2209   -2.4390    0.0000 O   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3
   -1.6930    0.8167    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3
   -0.4562    1.7885    0.0000 C   0  0  3
   -1.4997    2.3811    0.0000 O   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    2.0418    2.7885    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  2
  9  7  1
  9 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  1
  9 15  1
 15 16  1
 15 17  1
 18 17  1
 18 19  1
 19 20  1
 20 21  1
 20 22  1
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 25 27  1
 27 28  2
 29 28  1
 29 23  1
 29 30  1
 29 31  1
 19 31  1
 31 32  1
 32 33  1
 32 34  1
 35 34  1
  9 35  1
 18 35  1
 35 36  1
M  END
> <Name>
Molecule221

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
221

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3485

> <KregionPAH_Count>
0

> <Molecular_Weight>
521.04218

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule222
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 Cl  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
M  END
> <Name>
Molecule222

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
222

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1572

> <KregionPAH_Count>
0

> <Molecular_Weight>
163.60364

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule223
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
    6.3711   -2.8886    0.0000 C   0  0  0
    6.0065   -1.7453    0.0000 O   0  0  0
    4.5403   -1.4244    0.0000 C   0  0  0
    3.5610   -2.5149    0.0000 C   0  0  0
    2.0921   -2.2256    0.0000 C   0  0  0
    1.3075   -3.1336    0.0000 O   0  0  0
    1.5802   -0.7790    0.0000 C   0  0  0
    2.5595    0.2893    0.0000 C   0  0  0
    2.0921    1.7360    0.0000 N   0  0  0
    0.6232    2.0476    0.0000 C   0  0  0
   -0.3338    0.9348    0.0000 C   0  0  0
   -1.8473    0.9348    0.0000 C   0  0  0
   -2.8710    2.0476    0.0000 C   0  0  0
   -4.3400    1.7360    0.0000 N   0  0  0
   -4.8073    0.2671    0.0000 C   0  0  0
   -3.7613   -0.8235    0.0000 C   0  0  0
   -2.2924   -0.4674    0.0000 C   0  0  0
   -1.0683   -1.3576    0.0000 N   0  0  0
    0.0890   -0.4674    0.0000 C   0  0  0
    4.0729    0.0000    0.0000 C   0  0  0
    4.8653    0.9011    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 12 17  2
 17 18  1
 18 19  2
  7 19  1
 11 19  1
  8 20  1
  3 20  1
 20 21  2
M  END
> <Name>
Molecule223

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
223

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
25

> <KregionPAH_Count>
0

> <Molecular_Weight>
279.25025

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule225
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -2.5546    6.9627    0.0000 C   0  0  0
   -1.9775    5.9106    0.0000 N   0  0  0
   -2.7559    4.6283    0.0000 C   0  0  0
   -2.0346    3.3131    0.0000 C   0  0  0
   -0.5312    3.2789    0.0000 N   0  0  0
    0.2434    4.5624    0.0000 C   0  0  0
   -0.4779    5.8776    0.0000 C   0  0  0
    0.1244    1.9290    0.0000 C   0  0  0
    1.6490    1.9290    0.0000 N   0  0  0
    2.5823    0.7000    0.0000 C   0  0  0
    4.0135    1.1200    0.0000 C   0  0  0
    5.1180    0.0933    0.0000 C   0  0  0
    4.7913   -1.3067    0.0000 C   0  0  0
    3.3446   -1.7734    0.0000 C   0  0  0
    2.2245   -0.7311    0.0000 C   0  0  0
    0.8711   -1.3689    0.0000 O   0  0  0
   -0.4667   -0.7156    0.0000 C   0  0  0
   -1.5712   -1.7423    0.0000 C   0  0  0
   -3.0179   -1.2445    0.0000 C   0  0  0
   -3.3290    0.1556    0.0000 C   0  0  0
   -4.4762    0.5077    0.0000 Cl  0  0  0
   -2.2245    1.1978    0.0000 C   0  0  0
   -0.7934    0.7623    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  2  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 20 22  1
 22 23  2
  8 23  1
 17 23  1
M  END
> <Name>
Molecule225

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
225

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4227

> <KregionPAH_Count>
0

> <Molecular_Weight>
327.80802

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule226
  MOLSOFT 08121118112D

 46 52  0  0  0  0  0  0  0  0999 V2000
    0.0835    2.3533    0.0000 C   0  0  0
    1.1126    2.9705    0.0000 O   0  0  0
    2.4300    2.2400    0.0000 C   0  0  0
    3.7700    3.0200    0.0000 C   0  0  0
    5.0900    2.2400    0.0000 C   0  0  0
    6.4200    3.0900    0.0000 C   0  0  0
    7.8100    2.2900    0.0000 C   0  0  0
    7.8100    0.7600    0.0000 N   0  0  0
    8.8460    0.1545    0.0000 C   0  0  0
    6.4800    0.0000    0.0000 C   0  0  3
    6.2600   -2.4600    0.0000 C   0  0  0
    4.3800   -2.4600    0.0000 C   0  0  0
    3.6500   -3.6800    0.0000 C   0  0  0
    2.2400   -3.6800    0.0000 C   0  0  0
    1.5400   -2.4600    0.0000 C   0  0  0
   -0.9300   -2.4600    0.0000 O   0  0  0
   -2.4100   -2.4800    0.0000 C   0  0  0
   -3.6000   -1.8900    0.0000 C   0  0  0
   -4.7000   -2.5700    0.0000 C   0  0  0
   -5.8100   -1.9300    0.0000 C   0  0  0
   -5.8100    0.7900    0.0000 C   0  0  3
   -6.9700    1.4400    0.0000 N   0  0  0
   -8.0203    0.8596    0.0000 C   0  0  0
   -6.9700    2.7500    0.0000 C   0  0  0
   -5.8100    3.4100    0.0000 C   0  0  0
   -4.6600    2.7500    0.0000 C   0  0  0
   -3.5000    3.4100    0.0000 C   0  0  0
   -2.3500    2.7500    0.0000 C   0  0  0
   -1.0549    3.4770    0.0000 O   0  0  0
   -1.0397    4.6769    0.0000 C   0  0  0
   -2.3500    1.4400    0.0000 C   0  0  0
   -1.0525    0.7133    0.0000 O   0  0  0
   -0.0208    1.3261    0.0000 C   0  0  0
   -3.5000    0.7900    0.0000 C   0  0  0
    0.7600   -0.9300    0.0000 O   0  0  0
    3.7900    0.0000    0.0000 C   0  0  0
    2.4300    0.7000    0.0000 C   0  0  0
    5.0900    0.7200    0.0000 C   0  0  0
   -4.6600    1.4400    0.0000 C   0  0  0
   -4.7000   -3.8800    0.0000 C   0  0  0
   -3.5600   -4.5400    0.0000 C   0  0  0
   -2.4300   -3.8400    0.0000 C   0  0  0
   -1.0827   -4.5290    0.0000 O   0  0  0
   -1.0213   -5.7274    0.0000 C   0  0  0
    2.2500   -1.2500    0.0000 C   0  0  0
    3.6800   -1.2700    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
 10  8  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 17 18  2
 18 19  1
 19 20  1
 21 20  1
 21 22  1
 22 23  1
 22 24  1
 24 25  1
 25 26  1
 26 27  2
 27 28  1
 28 29  1
 29 30  1
 28 31  2
 31 32  1
 32 33  1
 31 34  1
 34 35  1
 35 36  1
 36 37  2
  3 37  1
 36 38  1
  5 38  2
 10 38  1
 34 39  2
 21 39  1
 26 39  1
 19 40  2
 40 41  1
 41 42  2
 17 42  1
 42 43  1
 43 44  1
 15 45  1
 45 46  2
 12 46  1
M  END
> <Name>
Molecule226

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
226

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4105

> <KregionPAH_Count>
0

> <Molecular_Weight>
622.74987

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule227
  MOLSOFT 08121118112D

 32 37  0  0  0  0  0  0  0  0999 V2000
   -7.2590    3.5870    0.0000 C   0  0  0
   -6.2184    2.9893    0.0000 N   0  0  0
   -4.9210    3.7422    0.0000 C   0  0  0
   -3.6203    2.9951    0.0000 C   0  0  0
   -3.6168    1.4950    0.0000 N   0  0  0
   -4.9143    0.7422    0.0000 C   0  0  0
   -6.2150    1.4893    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
    4.0896    0.0290    0.0000 C   0  0  0
    4.9141    1.2716    0.0000 C   0  0  0
    6.4312    1.1821    0.0000 C   0  0  0
    7.0849   -0.1724    0.0000 C   0  0  0
    8.5214   -0.5806    0.0000 N   0  0  0
    8.5734   -2.0823    0.0000 C   0  0  0
    7.1884   -2.5843    0.0000 N   0  0  0
    6.2568   -1.4172    0.0000 C   0  0  0
    4.7549   -1.3378    0.0000 C   0  0  0
    9.8169   -2.9225    0.0000 C   0  0  0
    9.8238   -4.4175    0.0000 C   0  0  0
   11.1268   -5.1607    0.0000 C   0  0  0
   12.4219   -4.4040    0.0000 C   0  0  0
   13.4642   -4.9986    0.0000 O   0  0  0
   12.4141   -2.9040    0.0000 C   0  0  0
   11.1111   -2.1608    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  2  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 11 15  1
 15 16  2
  8 16  1
 13 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  1
 22 23  2
 23 24  1
 20 24  1
 24 25  2
 17 25  1
 22 26  1
 26 27  2
 27 28  1
 28 29  2
 29 30  1
 29 31  1
 31 32  2
 26 32  1
M  END
> <Name>
Molecule227

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
227

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1739

> <KregionPAH_Count>
0

> <Molecular_Weight>
424.49766

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule228
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -0.2446    3.5916    0.0000 O   0  0  0
   -1.2876    2.9981    0.0000 S   0  0  0
   -2.3229    3.6049    0.0000 O   0  0  0
   -1.2799    4.1981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6486   -1.3517    0.0000 O   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  7  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  5 16  1
 11 16  1
M  END
> <Name>
Molecule228

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
228

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1300

> <KregionPAH_Count>
0

> <Molecular_Weight>
238.21664

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule231
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -3.9122    1.4966    0.0000 N   0  3  0
   -4.9506    0.8952    0.0000 O   0  0  0
   -3.9141    2.6966    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
  3 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule231

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
231

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1391

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.19466

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule235
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  1
  5  6  1
  5  7  1
  7  8  1
  7  9  1
  9 10  1
  9 11  1
  2 11  1
 11 12  1
M  END
> <Name>
Molecule235

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
235

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1325

> <KregionPAH_Count>
0

> <Molecular_Weight>
290.82983

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
12

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule236
  MOLSOFT 08121118112D

 25 30  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    1.2963    2.2453    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -5.1962    1.5000    0.0000 C   0  0  0
   -5.1962    3.0000    0.0000 C   0  0  0
   -6.4952    3.7500    0.0000 C   0  0  0
   -6.4952    5.2500    0.0000 C   0  0  0
   -5.1962    6.0000    0.0000 C   0  0  0
   -5.1962    7.5000    0.0000 C   0  0  0
   -3.8971    8.2500    0.0000 C   0  0  0
   -2.5981    7.5000    0.0000 C   0  0  0
   -2.5981    6.0000    0.0000 C   0  0  0
   -3.8971    5.2500    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 N   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 15 20  1
 20 21  2
 12 21  1
 21 22  1
 22 23  2
  6 23  1
 10 23  1
 24  7  1
  2 24  1
 24 25  1
M  END
> <Name>
Molecule236

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
236

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
129

> <KregionPAH_Count>
0

> <Molecular_Weight>
329.3487

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule237
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    2.0413    2.9885    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    0.8030    2.5185    0.0000 C   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3
    0.8030   -0.3650    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -5.2209   -2.4390    0.0000 O   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    4.5625    0.3285    0.0000 C   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    3.2968    3.7367    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 11 13  2
 13 14  1
 14 15  2
  5 15  1
  9 15  1
  6 16  1
  2 16  1
 16 17  1
 17 18  1
 19 18  1
  2 19  1
 19 20  1
M  END
> <Name>
Molecule237

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
237

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4094

> <KregionPAH_Count>
0

> <Molecular_Weight>
272.38196

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule238
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0
   -3.6331   -3.6061    0.0000 C   0  0  0
   -1.5548   -3.6021    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  7  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 12 14  1
 10 15  2
  5 15  1
M  END
> <Name>
Molecule238

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
238

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1480

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.70983

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule239
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 S   0  0  0
    6.5000    0.7500    0.0000 P   0  0  0
    6.5000   -0.4500    0.0000 S   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    8.8394    0.5997    0.0000 C   0  0  0
    6.5000    2.2507    0.0000 O   0  0  0
    7.5388    2.8514    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  1
  7 11  1
 11 12  1
M  END
> <Name>
Molecule239

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
239

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3356

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.25744

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule244
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 S   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
M  END
> <Name>
Molecule244

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
244

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1995

> <KregionPAH_Count>
0

> <Molecular_Weight>
174.64788

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule245
  MOLSOFT 08121118112D

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.7998    0.0000    0.0000 C   0  0  0
   22.0998    0.7500    0.0000 C   0  0  0
   23.1393    0.1503    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
M  END
> <Name>
Molecule245

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
245

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3250

> <KregionPAH_Count>
0

> <Molecular_Weight>
267.49308

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule246
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
M  END
> <Name>
Molecule246

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
246

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2985

> <KregionPAH_Count>
0

> <Molecular_Weight>
131.21928

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule247
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
M  END
> <Name>
Molecule247

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
247

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3075

> <KregionPAH_Count>
0

> <Molecular_Weight>
104.15087

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule248
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.0178   -4.7292    0.0000 C   0  0  0
    1.7978   -3.5496    0.0000 O   0  0  0
    2.9374   -2.5729    0.0000 C   0  0  0
    4.0691   -2.9718    0.0000 O   0  0  0
    2.6690   -1.1314    0.0000 C   0  0  3
    3.3508    0.0290    0.0000 O   0  0  0
    2.6690    1.2040    0.0000 C   0  0  3
    2.0701    0.1641    0.0000 C   0  0  0
    1.2910    1.2040    0.0000 C   0  0  3
    1.9175    2.2274    0.0000 O   0  0  0
    0.6092    0.0290    0.0000 N   0  0  0
    1.2910   -1.1314    0.0000 C   0  0  0
    0.6949   -2.1729    0.0000 O   0  0  0
   -0.1890    1.1690    0.0000 C   0  0  0
   -0.7905    0.1306    0.0000 C   0  0  0
   -0.7877    2.2089    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  5  3  1
  5  6  1
  7  6  1
  5  7  1
  7  8  1
  7  9  1
  9 10  1
  9 11  1
 11 12  1
  5 12  1
 12 13  2
  9 14  1
 14 15  1
 14 16  1
M  END
> <Name>
Molecule248

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
248

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2334

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.2298

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule249
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 S   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    2.8608    1.3502    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  2
  4  7  1
  7  8  1
  8  9  1
M  END
> <Name>
Molecule249

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
249

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
948

> <KregionPAH_Count>
0

> <Molecular_Weight>
154.1848

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule250
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -5.1933    2.7032    0.0000 C   0  0  0
   -5.1950    1.5032    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 10 17  1
 17 18  1
 18 19  1
  7 19  1
 19 20  2
  3 20  1
M  END
> <Name>
Molecule250

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
250

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2921

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.27995

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule252
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  3
   -6.6212    1.4476    0.0000 C   0  0  0
   -5.8711    2.7466    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  8  7  1
  8  9  1
  9 10  1
  8 10  1
  5 11  1
 11 12  2
  2 12  1
M  END
> <Name>
Molecule252

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
252

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2337

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.20107

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule253
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -5.7645   -1.7275    0.0000 O   0  5  0
   -4.7184   -2.3153    0.0000 N   0  3  0
   -4.7047   -3.5152    0.0000 O   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
    0.4500   -3.7982    0.0000 N   0  3  0
    1.4865   -4.4029    0.0000 O   0  0  0
   -0.5918   -4.3937    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
 15 16  1
  7 16  1
 16 17  2
  4 17  1
 15 18  1
 18 19  2
 18 20  1
M  CHG  4   1  -1   2   1  18   1  20  -1
M  END
> <Name>
Molecule253

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
253

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
277

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.22431

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule254
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2928    2.6973    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
  2 12  1
 12 13  2
M  END
> <Name>
Molecule254

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
254

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1243

> <KregionPAH_Count>
0

> <Molecular_Weight>
172.18002

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule255
  MOLSOFT 08121118112D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.4838   -9.4648    0.0000 C   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.7876   -1.5212    0.0000 C   0  0  0
   -7.7802   -3.0220    0.0000 C   0  0  0
   -9.0758   -3.7796    0.0000 C   0  0  0
   -9.0685   -5.2804    0.0000 C   0  0  0
  -10.3641   -6.0379    0.0000 C   0  0  0
  -10.3567   -7.5387    0.0000 C   0  0  0
  -11.6523   -8.2963    0.0000 C   0  0  0
  -11.6465   -9.4963    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  1
 23 24  1
 24 25  1
 17 26  1
 26 27  2
 14 27  1
 12 28  1
 28 29  2
  9 29  1
M  END
> <Name>
Molecule255

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
255

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2602

> <KregionPAH_Count>
0

> <Molecular_Weight>
393.64771

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule256
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule256

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
256

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3051

> <KregionPAH_Count>
0

> <Molecular_Weight>
171.58104

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule258
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
  7 12  1
M  END
> <Name>
Molecule258

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
258

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1123

> <KregionPAH_Count>
0

> <Molecular_Weight>
170.24872

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule260
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.4393    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
M  END
> <Name>
Molecule260

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
261

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2302

> <KregionPAH_Count>
0

> <Molecular_Weight>
142.23862

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule261
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 S   0  0  0
    0.2609    1.3502    0.0000 N   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    5.2000   -1.2000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  2
  9 11  1
M  END
> <Name>
Molecule261

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
262

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
309

> <KregionPAH_Count>
0

> <Molecular_Weight>
180.22538

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule263
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -2.5955   -2.7031    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  6  9  2
  2  9  1
M  END
> <Name>
Molecule263

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
264

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1804

> <KregionPAH_Count>
0

> <Molecular_Weight>
140.567

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule265
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    9.9576   -5.2754    0.0000 C   0  0  0
    8.7644   -5.4025    0.0000 C   0  0  0
    7.8797   -4.1902    0.0000 C   0  0  0
    6.3873   -4.3492    0.0000 C   0  0  0
    5.5026   -3.1368    0.0000 C   0  0  0
    4.0102   -3.2959    0.0000 C   0  0  0
    3.1255   -2.0835    0.0000 C   0  0  0
    1.6332   -2.2426    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 S   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
  9 13  1
 13 14  2
M  END
> <Name>
Molecule265

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
266

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
171

> <KregionPAH_Count>
0

> <Molecular_Weight>
213.33966

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule267
  MOLSOFT 08121118112D

 43 46  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -5.2024    2.6932    0.0000 O   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8007    1.4864    0.0000 C   0  0  0
   -7.8049    2.6864    0.0000 O   0  0  0
   -9.0971    0.7319    0.0000 C   0  0  0
   -9.0919   -0.7681    0.0000 C   0  0  0
  -10.3875   -1.5257    0.0000 O   0  0  0
  -10.3802   -3.0265    0.0000 C   0  0  3
   -9.0760   -3.7676    0.0000 O   0  0  0
   -9.0656   -5.2676    0.0000 C   0  0  3
   -7.7592   -6.0063    0.0000 C   0  0  0
   -6.7250   -5.3976    0.0000 O   0  0  0
  -10.3594   -6.0265    0.0000 C   0  0  3
  -10.3511   -7.2265    0.0000 O   0  0  0
  -11.6636   -5.2855    0.0000 C   0  0  3
  -12.6987   -5.8927    0.0000 O   0  0  0
  -11.6740   -3.7856    0.0000 C   0  0  3
  -12.9774   -3.0415    0.0000 O   0  0  0
  -12.9857   -1.5407    0.0000 C   0  0  3
  -11.6893   -0.7861    0.0000 O   0  0  0
  -11.6945    0.7139    0.0000 C   0  0  3
  -10.6574    1.3175    0.0000 C   0  0  0
  -12.9962    1.4593    0.0000 C   0  0  3
  -13.0004    2.6593    0.0000 O   0  0  0
  -14.2926    0.7048    0.0000 C   0  0  3
  -15.3339    1.3012    0.0000 O   0  0  0
  -14.2873   -0.7952    0.0000 C   0  0  3
  -15.3245   -1.3988    0.0000 O   0  0  0
   -7.7903   -1.5136    0.0000 C   0  0  0
   -6.4939   -0.7591    0.0000 C   0  0  0
   -5.4526   -1.3556    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
 15 16  1
 17 16  1
 17 18  1
 19 18  1
 19 20  1
 20 21  1
 19 22  1
 22 23  1
 22 24  1
 24 25  1
 24 26  1
 17 26  1
 26 27  1
 28 27  1
 28 29  1
 30 29  1
 30 31  1
 30 32  1
 32 33  1
 32 34  1
 34 35  1
 34 36  1
 28 36  1
 36 37  1
 15 38  1
 38 39  2
 11 39  1
 39 40  1
  6 41  1
 41 42  2
  3 42  1
 42 43  1
M  END
> <Name>
Molecule267

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
268

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1090

> <KregionPAH_Count>
0

> <Molecular_Weight>
612.57644

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule268
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 N   0  0  0
    2.5929    0.7486    0.0000 N   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  4  9  1
  9 10  2
  1 10  1
M  END
> <Name>
Molecule268

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
269

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
506

> <KregionPAH_Count>
0

> <Molecular_Weight>
130.14663

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule269
  MOLSOFT 08121118112D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -2.5710   -7.5729    0.0000 O   0  0  0
   -1.5279   -6.9797    0.0000 S   0  0  0
   -0.4928   -7.5868    0.0000 O   0  0  0
   -1.5359   -8.1796    0.0000 O   0  0  0
   -1.5185   -5.4789    0.0000 O   0  0  0
   -2.8131   -4.7196    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  8 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
  7 24  1
 24 25  1
 14 25  1
 25 26  2
 17 26  1
 21 26  1
M  END
> <Name>
Molecule269

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
270

> <Kazius>
1

> <KaziusExpAmes>
1
1

> <KaziusIndex>
2491
2592

> <KregionPAH_Count>
0

> <Molecular_Weight>
362.39845

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule270
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
M  END
> <Name>
Molecule270

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
271

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3623

> <KregionPAH_Count>
0

> <Molecular_Weight>
134.13203

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule273
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    7.5395   -1.3388    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 O   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    5.2024   -2.6932    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Br  0  0  0
    3.8964    0.7553    0.0000 C   0  0  0
    3.8943    1.9553    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
  5 14  1
 14 15  3
M  END
> <Name>
Molecule273

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
274

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
483

> <KregionPAH_Count>
0

> <Molecular_Weight>
266.09072

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule274
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -6.0400   -0.7593    0.0000 O   0  5  0
   -4.9998   -1.3577    0.0000 N   0  3  0
   -4.9984   -2.5577    0.0000 O   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 O   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    5.0356    1.5781    0.0000 N   0  3  0
    5.0337    2.7781    0.0000 O   0  0  0
    6.0760    0.9801    0.0000 O   0  5  0
   -2.4915   -1.3190    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  7 15  1
 10 15  1
 13 16  1
 16 17  2
 16 18  1
  8 19  2
  4 19  1
M  CHG  4   1  -1   2   1  16   1  18  -1
M  END
> <Name>
Molecule274

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
275

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2017

> <KregionPAH_Count>
0

> <Molecular_Weight>
258.18644

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule276
  MOLSOFT 08121118112D

  5  5  0  0  0  0  0  0  0  0999 V2000
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 S   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  1  5  1
M  END
> <Name>
Molecule276

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
277

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3722

> <KregionPAH_Count>
0

> <Molecular_Weight>
89.15938

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule277
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.0330   -4.0684    0.0000 O   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.1812    2.6271    0.0000 N   0  0  0
    3.3556    2.8737    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  6  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  4 14  1
  9 14  1
M  END
> <Name>
Molecule277

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
278

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
6

> <KregionPAH_Count>
0

> <Molecular_Weight>
190.1986

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule278
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  2
  4 10  1
  2 11  1
 11 12  2
M  END
> <Name>
Molecule278

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
279

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2603

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.20438

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule280
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  8 10  1
  2 10  1
 10 11  2
M  END
> <Name>
Molecule280

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
281

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
974

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.96434

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule281
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.9863   -7.1749    0.0000 C   0  0  0
    1.2830   -6.2026    0.0000 O   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    3.0890   -4.7091    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -0.4772   -3.7707    0.0000 C   0  0  0
   -1.6708   -3.8940    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
  7 11  2
  5 12  1
 12 13  3
M  END
> <Name>
Molecule281

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
282

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2167

> <KregionPAH_Count>
0

> <Molecular_Weight>
177.15678

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule283
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  8 10  1
M  END
> <Name>
Molecule283

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
284

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3489

> <KregionPAH_Count>
0

> <Molecular_Weight>
137.13597

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule284
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 O   0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0
   -1.5548   -3.6021    0.0000 O   0  0  0
   -3.8933   -3.7570    0.0000 N   0  0  0
   -3.8912   -5.2578    0.0000 C   0  0  0
   -5.1876   -6.0124    0.0000 C   0  0  0
   -5.1824   -7.5124    0.0000 C   0  0  0
   -3.8808   -8.2579    0.0000 C   0  0  0
   -2.5843   -7.5034    0.0000 C   0  0  0
   -1.5430   -8.0998    0.0000 C   0  0  0
   -2.5895   -6.0034    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  1
 19 21  2
 15 21  1
 10 22  2
  6 22  1
M  END
> <Name>
Molecule284

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
285

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
690

> <KregionPAH_Count>
0

> <Molecular_Weight>
300.30924

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule285
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
M  END
> <Name>
Molecule285

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
286

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2963

> <KregionPAH_Count>
0

> <Molecular_Weight>
148.15862

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule286
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988   -1.5004    0.0000 C   0  0  0
   -3.6380   -2.1004    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  8 10  1
 10 11  3
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule286

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
287

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
872

> <KregionPAH_Count>
0

> <Molecular_Weight>
148.11886

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule288
  MOLSOFT 08121118112D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.5513   -5.4000    0.0000 C   0  0  0
    2.5886   -6.0033    0.0000 C   0  0  0
    2.5844   -7.2033    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  3
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    3.8983   -0.7549    0.0000 C   0  0  0
    4.9386   -0.1567    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 O   0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0
   -3.8915   -3.7585    0.0000 C   0  0  0
   -3.8863   -5.2585    0.0000 C   0  0  0
   -2.5847   -6.0040    0.0000 C   0  0  0
   -1.2883   -5.2495    0.0000 C   0  0  0
   -1.2935   -3.7495    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    5.1895   -7.5109    0.0000 C   0  0  0
    6.4885   -8.2610    0.0000 C   0  0  0
    7.7875   -7.5110    0.0000 C   0  0  0
    8.8268   -8.1110    0.0000 Cl  0  0  0
    7.7876   -6.0110    0.0000 C   0  0  0
    6.4885   -5.2610    0.0000 C   0  0  0
  1  2  1
  2  3  1
  4  2  1
  4  5  1
  5  6  2
  5  7  1
  8  7  1
  8  9  1
  9 10  3
  8 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
 15 23  2
 11 23  1
  4 24  1
 24 25  2
 25 26  1
 26 27  2
 27 28  1
 27 29  1
 29 30  2
 24 30  1
M  END
> <Name>
Molecule288

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
289

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
367

> <KregionPAH_Count>
0

> <Molecular_Weight>
419.90008

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule292
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.3039    3.7494    0.0000 C   0  0  3
   -1.9792    5.0003    0.0000 C   0  0  0
   -2.7246    3.6986    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  7  9  1
  5 10  2
 10 11  1
 11 12  2
  3 12  1
 12 13  1
M  END
> <Name>
Molecule292

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
293

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
644

> <KregionPAH_Count>
0

> <Molecular_Weight>
180.20047

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule293
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.5981    1.5000    0.0000 C   0  0  0
    2.5981    3.0000    0.0000 C   0  0  0
    1.2990    3.7500    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  3
   -5.1935   -0.0047    0.0000 O   0  0  0
   -5.1962   -1.5000    0.0000 C   0  0  3
   -5.1961   -3.0000    0.0000 C   0  0  3
   -6.2354   -3.6000    0.0000 O   0  0  0
   -3.8971   -3.7500    0.0000 C   0  0  3
   -3.8971   -4.9500    0.0000 O   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  2
 12 11  1
 12 13  1
 14 13  1
 12 14  1
 14 15  1
 15 16  1
 15 17  1
 17 18  1
 17 19  1
 11 19  1
 19 20  2
 20 21  1
 21 22  2
  2 22  1
 10 22  1
M  END
> <Name>
Molecule293

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
294

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3445

> <KregionPAH_Count>
0

> <Molecular_Weight>
292.32853

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule294
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
M  END
> <Name>
Molecule294

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
295

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1819

> <KregionPAH_Count>
0

> <Molecular_Weight>
76.09442

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule296
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
   -5.5270    0.5841    0.0000 C   0  0  0
   -4.3400    0.7600    0.0000 C   0  0  0
   -3.7800    2.1600    0.0000 C   0  0  0
   -2.2900    2.3700    0.0000 C   0  0  0
   -1.3700    1.1800    0.0000 C   0  0  0
    0.0800    1.3900    0.0000 C   0  0  0
    1.0100    0.2000    0.0000 C   0  0  0
    0.4400   -1.1500    0.0000 C   0  0  0
    1.3700   -2.3400    0.0000 C   0  0  0
    2.8500   -2.1400    0.0000 C   0  0  0
    3.4200   -0.7500    0.0000 C   0  0  0
    4.9100   -0.5400    0.0000 C   0  0  0
    5.4900    0.8300    0.0000 C   0  0  0
    4.5400    2.0000    0.0000 C   0  0  0
    3.0600    1.8000    0.0000 C   0  0  0
    2.5000    0.4100    0.0000 C   0  0  0
   -1.0100   -1.3600    0.0000 C   0  0  0
   -2.0400   -2.7400    0.0000 C   0  0  0
   -3.6300   -2.0900    0.0000 C   0  0  0
   -3.4200   -0.3900    0.0000 C   0  0  0
   -1.9300   -0.1800    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  7 16  1
 11 16  1
  8 17  2
 17 18  1
 18 19  1
 19 20  1
  2 20  1
 20 21  2
  5 21  1
 17 21  1
M  END
> <Name>
Molecule296

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
297

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3205

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.35174

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule297
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.5966   -2.7008    0.0000 C   0  0  0
    2.5991   -1.5008    0.0000 C   0  0  3
    3.2352   -0.2689    0.0000 C   0  0  0
    3.9838   -1.5688    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 C   0  0  0
   -3.6380    2.1004    0.0000 N   0  0  0
  2  1  1
  2  3  1
  3  4  1
  2  4  1
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  8 11  1
 11 12  3
M  END
> <Name>
Molecule297

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
298

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1410

> <KregionPAH_Count>
0

> <Molecular_Weight>
159.18456

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule298
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.2387    0.8917    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  5 10  1
 10 11  2
  2 11  1
 11 12  1
M  END
> <Name>
Molecule298

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
299

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
608

> <KregionPAH_Count>
0

> <Molecular_Weight>
167.20501

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule299
  MOLSOFT 08121118112D

  9 10  0  0  0  0  0  0  0  0999 V2000
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 O   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  1  9  1
  4  9  1
M  END
> <Name>
Molecule299

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
300

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1201

> <KregionPAH_Count>
0

> <Molecular_Weight>
120.14852

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule302
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -7.7876   -1.5212    0.0000 N   0  0  0
   -7.7802   -3.0220    0.0000 C   0  0  0
   -7.7744   -4.2220    0.0000 S   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 12 15  1
 15 16  2
 16 17  2
  7 18  1
 18 19  2
  4 19  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule302

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
303

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1676

> <KregionPAH_Count>
0

> <Molecular_Weight>
272.27921

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule303
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  4  6  1
M  END
> <Name>
Molecule303

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
304

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2233

> <KregionPAH_Count>
0

> <Molecular_Weight>
86.17536

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule304
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    2.4102   -3.7558    0.0000 C   0  0  0
    3.8161   -4.0973    0.0000 C   0  0  0
    4.8605   -3.0529    0.0000 C   0  0  0
    4.4588   -1.6068    0.0000 C   0  0  0
    5.5434   -0.4619    0.0000 N   0  0  0
    5.1015    0.9440    0.0000 C   0  0  0
    6.1861    2.0486    0.0000 C   0  0  0
    7.6322    1.6871    0.0000 C   0  0  0
    8.6766    2.7918    0.0000 C   0  0  0
    8.2749    4.1977    0.0000 C   0  0  0
    6.8288    4.5592    0.0000 C   0  0  0
    5.7442    3.4947    0.0000 C   0  0  0
    4.3383    3.8563    0.0000 C   0  0  0
    3.9366    5.3024    0.0000 C   0  0  0
    2.4905    5.7041    0.0000 C   0  0  0
    1.4059    4.5994    0.0000 C   0  0  0
    1.8478    3.1332    0.0000 C   0  0  0
    3.2939    2.7516    0.0000 C   0  0  0
    3.6956    1.3256    0.0000 C   0  0  0
    2.6512    0.2410    0.0000 C   0  0  0
    3.0529   -1.2453    0.0000 C   0  0  0
    2.0085   -2.2897    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 18 19  1
  6 19  1
 19 20  2
 20 21  1
  4 21  1
 21 22  2
  1 22  1
M  END
> <Name>
Molecule304

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
305

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
736

> <KregionPAH_Count>
0

> <Molecular_Weight>
279.33461

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule305
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.9313   -0.7443    0.0000 O   0  0  0
    6.4430   -1.8405    0.0000 C   0  0  0
    4.9531   -1.9978    0.0000 C   0  0  3
    3.9511   -0.8815    0.0000 O   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  3
    2.7343   -2.9815    0.0000 C   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  3
    4.6873   -4.3927    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
    0.0000    3.0008    0.0000 C   0  0  0
    1.0388    3.6015    0.0000 F   0  0  0
   -1.0394    3.6005    0.0000 F   0  0  0
   -0.0006    4.2008    0.0000 F   0  0  0
  1  2  1
  3  2  1
  3  4  1
  5  4  1
  5  6  1
  7  6  1
  3  7  1
  7  8  1
  5  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 12 14  1
 14 15  1
  9 15  1
 15 16  2
 11 17  1
 17 18  1
 17 19  1
 17 20  1
M  END
> <Name>
Molecule305

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
306

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4136

> <KregionPAH_Count>
0

> <Molecular_Weight>
296.19994

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule306
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
M  END
> <Name>
Molecule306

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
1

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
307

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2216

> <KregionPAH_Count>
0

> <Molecular_Weight>
107.15306

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule307
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  4  6  1
  6  7  2
  6  8  1
M  END
> <Name>
Molecule307

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
308

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2110

> <KregionPAH_Count>
0

> <Molecular_Weight>
118.04498

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule308
  MOLSOFT 08121118112D

 19 23  0  0  0  0  0  0  0  0999 V2000
    2.4133   -1.7530    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.4513   -2.0201    0.0000 C   0  0  0
   -2.1396   -3.4874    0.0000 C   0  0  0
   -0.5701   -4.1788    0.0000 C   0  0  0
    0.0400   -5.5491    0.0000 C   0  0  0
   -0.8417   -6.7626    0.0000 C   0  0  0
   -0.2315   -8.1329    0.0000 C   0  0  0
    1.2602   -8.2897    0.0000 C   0  0  0
    2.1419   -7.0762    0.0000 C   0  0  0
    1.5318   -5.7059    0.0000 C   0  0  0
    2.4135   -4.4923    0.0000 C   0  0  0
    1.8032   -3.1233    0.0000 C   0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  2
  1 17  1
 17 18  1
  9 18  1
 18 19  2
  2 19  1
  6 19  1
M  END
> <Name>
Molecule308

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
309

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1688

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.29857

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule311
  MOLSOFT 08121118112D

  9 10  0  0  0  0  0  0  0  0999 V2000
   -0.1319   -0.5068    0.0000 C   0  0  0
   -0.1225   -1.7068    0.0000 C   0  0  0
   -1.4111   -2.4655    0.0000 C   0  0  0
   -2.7137   -1.7522    0.0000 C   0  0  0
   -3.9387   -2.5121    0.0000 C   0  0  3
   -2.2485   -2.4655    0.0000 C   0  0  0
   -1.4111   -3.9077    0.0000 C   0  0  3
   -2.6361   -4.6675    0.0000 C   0  0  0
   -3.9077   -3.9387    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  5  4  1
  5  6  1
  7  6  1
  7  3  1
  7  8  1
  8  9  2
  5  9  1
M  END
> <Name>
Molecule311

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
312

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2232

> <KregionPAH_Count>
0

> <Molecular_Weight>
120.19158

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule312
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    3.9217   -1.7533    0.0000 O   0  5  0
    3.7550   -0.5649    0.0000 N   0  3  0
    4.7011    0.1733    0.0000 O   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 11 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  4 21  1
 21 22  1
  7 22  1
 22 23  2
 10 23  1
 18 23  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule312

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
313

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1381

> <KregionPAH_Count>
0

> <Molecular_Weight>
299.32272

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule313
  MOLSOFT 08121118112D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -0.9991    2.7132    0.0000 N   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    4.0896    0.0290    0.0000 C   0  0  0
    4.9397   -1.2009    0.0000 C   0  0  0
    6.4347   -1.0783    0.0000 C   0  0  0
    7.0761    0.2776    0.0000 C   0  0  0
    6.2225    1.5110    0.0000 C   0  0  0
    4.7275    1.3885    0.0000 C   0  0  0
    8.5716    0.4033    0.0000 N   0  3  0
    9.0832    1.4888    0.0000 O   0  0  0
    9.2562   -0.5823    0.0000 O   0  5  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.1852   -2.6281    0.0000 C   0  0  0
    1.2781   -3.8165    0.0000 C   0  0  0
    1.8565   -5.2005    0.0000 C   0  0  0
    3.3443   -5.3916    0.0000 C   0  0  0
    4.2537   -4.1987    0.0000 C   0  0  0
    3.6753   -2.8147    0.0000 C   0  0  0
    3.9258   -6.7752    0.0000 N   0  3  0
    5.1163   -6.9263    0.0000 O   0  0  0
    3.2000   -7.7307    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 13 16  1
 16 17  2
 16 18  1
  9 19  1
  6 19  1
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 20 25  1
 23 26  1
 26 27  2
 26 28  1
M  CHG  4  16   1  18  -1  26   1  28  -1
M  END
> <Name>
Molecule313

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
314

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2792

> <KregionPAH_Count>
0

> <Molecular_Weight>
377.31374

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule314
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  3  8  1
M  END
> <Name>
Molecule314

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
315

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3088

> <KregionPAH_Count>
0

> <Molecular_Weight>
113.15763

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule316
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 N   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8916   -4.9570    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.2387    0.8917    0.0000 S   0  0  0
   -5.2024    2.6932    0.0000 N   0  0  0
  1  2  2  3
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  9 12  1
 12 13  2
 13 14  1
 14 15  2
 14 16  1
M  END
> <Name>
Molecule316

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
317

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1518

> <KregionPAH_Count>
0

> <Molecular_Weight>
237.28484

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule317
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.0024   -3.9168    0.0000 C   0  0  0
   -1.0542   -3.3479    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  4  9  1
  9 10  2
 10 11  1
 11 12  2
  3 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 11 20  1
 15 20  1
M  END
> <Name>
Molecule317

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
318

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3033

> <KregionPAH_Count>
0

> <Molecular_Weight>
256.34104

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule318
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -4.2918   -1.9628    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 N   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.0464    3.5682    0.0000 N   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    4.2483    0.9031    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
 11 12  2
 12 13  1
 12 14  1
  9 14  1
 14 15  1
  6 16  1
  2 16  2
M  END
> <Name>
Molecule318

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
319

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1632

> <KregionPAH_Count>
0

> <Molecular_Weight>
213.23854

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule319
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 Br  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
M  END
> <Name>
Molecule319

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
320

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
200

> <KregionPAH_Count>
0

> <Molecular_Weight>
134.95932

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule321
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -2.3778    2.4403    0.0000 C   0  0  0
   -2.0045    1.2999    0.0000 N   0  0  0
   -2.8792    0.0850    0.0000 C   0  0  0
   -4.0792    0.0850    0.0000 N   0  0  0
   -2.0045   -1.1298    0.0000 N   0  0  0
   -0.5831   -0.6682    0.0000 C   0  0  0
    0.7168   -1.4214    0.0000 N   0  0  0
    1.9924   -0.6682    0.0000 C   0  0  0
    3.3044   -1.4214    0.0000 N   0  0  0
    4.6043   -0.6682    0.0000 C   0  0  0
    4.6043    0.8382    0.0000 C   0  0  0
    3.3044    1.5915    0.0000 C   0  0  0
    1.9924    0.8382    0.0000 C   0  0  0
    0.7168    1.5915    0.0000 C   0  0  0
   -0.5831    0.8382    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
  2 15  1
  6 15  1
M  END
> <Name>
Molecule321

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
322

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
339

> <KregionPAH_Count>
0

> <Molecular_Weight>
199.21195

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule323
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    3.7220    3.9000    0.0000 O   0  0  0
    3.7200    2.7000    0.0000 C   0  0  0
    5.0100    1.9500    0.0000 C   0  0  0
    5.0100    0.4400    0.0000 C   0  0  0
    3.7000   -0.2700    0.0000 C   0  0  0
    3.7000   -1.6800    0.0000 C   0  0  0
    2.4600   -2.3800    0.0000 C   0  0  0
    1.2300   -1.6800    0.0000 C   0  0  0
    0.0000   -2.3800    0.0000 N   0  0  0
   -1.2300   -1.6800    0.0000 C   0  0  0
   -2.4600   -2.3800    0.0000 C   0  0  0
   -3.7000   -1.6800    0.0000 C   0  0  0
   -3.7000   -0.2700    0.0000 C   0  0  0
   -5.0400    0.4600    0.0000 C   0  0  0
   -5.0100    1.9700    0.0000 C   0  0  0
   -3.7200    2.7000    0.0000 C   0  0  0
   -2.4200    1.9300    0.0000 C   0  0  0
   -2.4600    0.4200    0.0000 C   0  0  0
   -1.2300   -0.2700    0.0000 C   0  0  0
    1.2300   -0.2700    0.0000 C   0  0  0
    2.4600    0.4200    0.0000 C   0  0  0
    2.4200    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 13 18  1
 18 19  2
 10 19  1
 19 20  1
  8 20  2
 20 21  1
  5 21  1
 21 22  2
  2 22  1
M  END
> <Name>
Molecule323

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
324

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3361

> <KregionPAH_Count>
0

> <Molecular_Weight>
283.32331

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule325
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -3.9014    3.7484    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -1.3042    3.7556    0.0000 N   0  3  0
   -1.3079    4.9556    0.0000 O   0  0  0
   -0.2630    3.1591    0.0000 O   0  5  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
 14 16  1
  7 17  1
 17 18  2
  4 18  1
 17 19  1
 19 20  2
 19 21  1
M  CHG  6   1  -1   2   1  14   1  16  -1  19   1  21  -1
M  END
> <Name>
Molecule325

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
326

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
395

> <KregionPAH_Count>
0

> <Molecular_Weight>
289.20047

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
3

> <triazene_Count>
0

$$$$
Molecule326
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  6  8  1
  8  9  2
  8 10  1
M  END
> <Name>
Molecule326

> <AcidHalide_Count>
1

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
327

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1342

> <KregionPAH_Count>
0

> <Molecular_Weight>
154.59358

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule327
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.9313   -0.7443    0.0000 O   0  0  0
    6.4430   -1.8405    0.0000 C   0  0  0
    4.9531   -1.9978    0.0000 C   0  0  3
    3.9511   -0.8815    0.0000 O   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  3
    2.7343   -2.9815    0.0000 C   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  3
    4.6873   -4.3927    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0031    3.0008    0.0000 C   0  0  0
    1.3039    3.7494    0.0000 C   0  0  0
    1.3063    4.9494    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  5  4  1
  5  6  1
  7  6  1
  3  7  1
  7  8  1
  5  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  1
 11 15  1
 15 16  2
 15 17  1
 17 18  1
  9 18  1
 18 19  2
M  END
> <Name>
Molecule327

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
328

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
807

> <KregionPAH_Count>
0

> <Molecular_Weight>
290.7002

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule328
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
   -0.9991    2.7132    0.0000 N   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 S   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
  2 10  1
  6 10  2
M  END
> <Name>
Molecule328

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
329

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
967

> <KregionPAH_Count>
0

> <Molecular_Weight>
150.20094

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule330
  MOLSOFT 08121118112D

 24 28  0  0  0  0  0  0  0  0999 V2000
    0.2480    4.7632    0.0000 C   0  0  0
    0.7432    3.6702    0.0000 O   0  0  0
   -0.1300    2.4500    0.0000 C   0  0  0
   -1.6600    2.6000    0.0000 C   0  0  0
   -2.5400    1.3200    0.0000 C   0  0  0
   -4.0800    1.1300    0.0000 O   0  0  0
   -4.3800   -0.3300    0.0000 C   0  0  3
   -5.5100   -1.4000    0.0000 O   0  0  0
   -4.8600   -2.8000    0.0000 C   0  0  0
   -3.3300   -2.6100    0.0000 C   0  0  0
   -3.0300   -1.1000    0.0000 C   0  0  3
   -1.9000    0.0000    0.0000 C   0  0  0
   -0.3500   -0.1800    0.0000 C   0  0  0
    0.2600   -1.5800    0.0000 O   0  0  0
    1.8000   -1.7200    0.0000 C   0  0  0
    2.4500   -3.1200    0.0000 C   0  0  0
    4.0000   -3.2600    0.0000 C   0  0  0
    4.8800   -2.0000    0.0000 C   0  0  0
    4.2400   -0.5900    0.0000 C   0  0  0
    4.9350    0.3883    0.0000 O   0  0  0
    2.7000   -0.4500    0.0000 C   0  0  0
    2.0400    0.9300    0.0000 C   0  0  0
    2.7188    1.9196    0.0000 O   0  0  0
    0.5000    1.0500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  9 10  2
 11 10  1
  7 11  1
 11 12  1
  5 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  1
 19 21  2
 15 21  1
 21 22  1
 22 23  2
 22 24  1
  3 24  1
 13 24  2
M  END
> <Name>
Molecule330

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
331

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2675

> <KregionPAH_Count>
0

> <Molecular_Weight>
324.28427

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule333
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    6.2297   -5.4127    0.0000 O   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    5.1877   -7.2109    0.0000 O   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
  9 15  1
M  END
> <Name>
Molecule333

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
334

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2392

> <KregionPAH_Count>
0

> <Molecular_Weight>
227.6443

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule335
  MOLSOFT 08121118112D

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 P   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.7393    0.1503    0.0000 C   0  0  0
    5.1760    1.5169    0.0000 O   0  0  0
    5.1773    3.0177    0.0000 C   0  0  0
    3.8786    3.7700    0.0000 C   0  0  0
    3.8798    5.2708    0.0000 C   0  0  0
    2.8415    5.8723    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
  6 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
M  END
> <Name>
Molecule335

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
336

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1570

> <KregionPAH_Count>
0

> <Molecular_Weight>
266.31414

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule338
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
   -5.5075    1.7075    0.0000 Cl  0  0  0
   -4.3418    1.9923    0.0000 C   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  3 16  1
 16 17  1
  6 17  1
 17 18  2
  9 18  1
 13 18  1
M  END
> <Name>
Molecule338

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
339

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3825

> <KregionPAH_Count>
1

> <Molecular_Weight>
250.72224

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule339
  MOLSOFT 08121118112D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -7.7659   -3.0362    0.0000 O   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  3
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
    3.7550   -0.5649    0.0000 N   0  3  0
    4.7011    0.1733    0.0000 O   0  0  0
    3.9217   -1.7533    0.0000 O   0  5  0
   -5.4002   -3.2193    0.0000 C   0  0  3
   -5.3950   -4.4193    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  5 18  1
 18 19  1
  8 19  1
 19 20  2
 11 20  1
 15 20  1
 12 21  1
 21 22  2
 21 23  1
 24  6  1
  2 24  1
 24 25  1
M  CHG  2  21   1  23  -1
M  END
> <Name>
Molecule339

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
340

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
412

> <KregionPAH_Count>
0

> <Molecular_Weight>
331.32151

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule340
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  4  9  1
  9 10  2
  1 10  1
M  END
> <Name>
Molecule340

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
341

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
598

> <KregionPAH_Count>
0

> <Molecular_Weight>
130.14664

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule341
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
    2.6358    4.4849    0.0000 N   0  0  0
    1.8598    3.5695    0.0000 C   0  0  0
    0.8944    2.4276    0.0000 C   0  0  0
   -0.9674    2.4458    0.0000 C   0  0  0
   -1.2594    0.9674    0.0000 C   0  0  0
   -2.5371    0.2373    0.0000 C   0  0  0
   -2.5371   -1.2229    0.0000 C   0  0  0
   -1.2594   -1.9530    0.0000 C   0  0  0
    0.0000   -1.2229    0.0000 C   0  0  0
    1.2777   -1.9530    0.0000 C   0  0  0
    2.5553   -1.2229    0.0000 C   0  0  0
    2.5553    0.2373    0.0000 C   0  0  0
    1.2777    0.9674    0.0000 C   0  0  0
    0.0000    0.2373    0.0000 C   0  0  0
  1  2  3
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  3 13  1
 13 14  2
  5 14  1
  9 14  1
M  END
> <Name>
Molecule341

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
342

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3396

> <KregionPAH_Count>
0

> <Molecular_Weight>
177.20138

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule342
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
    4.1650    0.0225    0.0000 C   0  0  0
    3.1442    0.6533    0.0000 N   0  0  0
    3.1442    2.1642    0.0000 C   0  0  0
    1.8375    2.9400    0.0000 C   0  0  0
    0.5308    2.1642    0.0000 C   0  0  0
   -0.7554    2.9400    0.0000 C   0  0  0
   -2.0621    2.1642    0.0000 C   0  0  0
   -3.5117    2.6133    0.0000 O   0  0  0
   -4.3079    1.4700    0.0000 C   0  0  0
   -3.5117    0.2042    0.0000 O   0  0  0
   -2.0621    0.6533    0.0000 C   0  0  0
   -0.7554    0.0000    0.0000 C   0  0  0
   -0.7554   -1.5721    0.0000 C   0  0  0
   -2.0621   -2.3275    0.0000 C   0  0  0
   -2.0621   -3.8179    0.0000 C   0  0  0
   -0.7554   -4.5938    0.0000 C   0  0  0
    0.5308   -3.8179    0.0000 C   0  0  0
    0.5308   -2.3275    0.0000 C   0  0  0
    1.8375   -1.5721    0.0000 C   0  0  0
    1.8375    0.0000    0.0000 C   0  0  3
    0.5308    0.6533    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
  7 11  2
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 18 19  1
 20 19  1
 20  2  1
 20 21  1
  5 21  1
 12 21  2
M  END
> <Name>
Molecule342

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
343

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3282

> <KregionPAH_Count>
0

> <Molecular_Weight>
279.33308

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule343
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
   -1.6609    1.8715    0.0000 C   0  0  0
   -0.5300    1.4700    0.0000 C   0  0  0
    0.2955    2.3410    0.0000 C   0  0  0
    0.0000    0.3500    0.0000 C   0  0  3
    1.2500    0.0000    0.0000 C   0  0  0
    1.7700   -1.0200    0.0000 C   0  0  0
    0.6900   -1.4000    0.0000 C   0  0  0
    0.6900   -2.6000    0.0000 C   0  0  0
   -0.4700   -0.9800    0.0000 C   0  0  3
   -1.7400   -0.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  4  2  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  9  7  1
  9  2  1
  9 10  1
  4 10  1
M  END
> <Name>
Molecule343

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
344

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1386

> <KregionPAH_Count>
0

> <Molecular_Weight>
136.23404

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule345
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -9.0967    3.7462    0.0000 N   0  0  0
   -9.0951    4.9462    0.0000 C   0  0  0
  -10.1370    3.1480    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 15 18  1
 18 19  1
 18 20  1
M  END
> <Name>
Molecule345

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
346

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
228

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.35679

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule346
  MOLSOFT 08121118112D

 29 33  0  0  0  0  0  0  0  0999 V2000
    7.5798    9.0888    0.0000 C   0  0  0
    6.5237    8.5192    0.0000 C   0  0  0
    5.5024    9.1493    0.0000 C   0  0  0
    6.4792    7.0190    0.0000 C   0  0  0
    5.1583    6.3065    0.0000 C   0  0  0
    5.1139    4.8064    0.0000 C   0  0  0
    3.7930    4.0939    0.0000 C   0  0  3
    2.7717    4.7241    0.0000 C   0  0  0
    3.7489    2.5923    0.0000 C   0  0  3
    4.9853    1.9143    0.0000 C   0  0  0
    4.9853    0.4786    0.0000 C   0  0  0
    2.4328    0.4786    0.0000 C   0  0  3
    1.1965    0.0000    0.0000 C   0  0  3
    1.1965   -1.7149    0.0000 C   0  0  0
    0.0000   -2.4328    0.0000 C   0  0  3
   -1.2762   -3.1507    0.0000 O   0  0  0
   -1.2762   -1.7149    0.0000 C   0  0  3
   -2.5126   -2.4328    0.0000 C   0  0  0
   -3.7888   -1.7149    0.0000 C   0  0  3
   -4.8247   -2.3207    0.0000 O   0  0  0
   -3.7888    0.0000    0.0000 C   0  0  0
   -2.5126    0.4786    0.0000 C   0  0  0
   -1.2762    0.0000    0.0000 C   0  0  3
   -1.2699    1.2000    0.0000 C   0  0  0
    0.0000    0.4786    0.0000 C   0  0  3
    0.0000    1.9143    0.0000 C   0  0  0
    1.1965    2.5923    0.0000 C   0  0  0
    2.4328    1.9143    0.0000 C   0  0  3
    2.4484    3.1142    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  1
 10 11  1
 12 11  1
 12 13  1
 13 14  1
 15 14  1
 15 16  1
 17 16  1
 15 17  1
 17 18  1
 19 18  1
 19 20  1
 19 21  1
 21 22  1
 23 22  1
 17 23  1
 23 24  1
 23 25  1
 13 25  1
 25 26  1
 26 27  1
 28 27  1
  9 28  1
 12 28  1
 28 29  1
M  END
> <Name>
Molecule346

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
347

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4043

> <KregionPAH_Count>
0

> <Molecular_Weight>
402.65293

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
3

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule348
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  3  4  1
M  END
> <Name>
Molecule348

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
349

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2866

> <KregionPAH_Count>
0

> <Molecular_Weight>
124.96449

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule349
  MOLSOFT 08121118112D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.9299    9.1484    0.0000 C   0  0  0
    5.8920    8.5461    0.0000 C   0  0  0
    4.8516    9.1441    0.0000 C   0  0  0
    5.8945    7.0453    0.0000 C   0  0  0
    4.5964    6.2919    0.0000 C   0  0  0
    4.5988    4.7911    0.0000 C   0  0  0
    3.3007    4.0378    0.0000 C   0  0  3
    2.2604    4.6358    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    0.8030   -0.3650    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  3
    2.1327   -2.5377    0.0000 O   0  0  0
    2.1517   -3.7375    0.0000 O   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  3
   -5.2209   -2.4390    0.0000 O   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3
   -1.6930    0.8167    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    2.0413    2.9885    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  1
 10 11  1
 12 11  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 14 17  1
 17 18  2
 18 19  1
 20 19  1
 20 21  1
 20 22  1
 22 23  1
 24 23  1
 24 18  1
 24 25  1
 24 26  1
 13 26  1
 26 27  1
 27 28  1
 29 28  1
  9 29  1
 12 29  1
 29 30  1
M  END
> <Name>
Molecule349

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
350

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3290

> <KregionPAH_Count>
0

> <Molecular_Weight>
418.65233

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
3

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule350
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  3
    3.8916   -4.9570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.6387    0.8962    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  5  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 10 13  2
 13 14  1
  7 14  2
M  END
> <Name>
Molecule350

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
351

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3474

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.2376

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule351
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
M  END
> <Name>
Molecule351

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
352

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1708

> <KregionPAH_Count>
0

> <Molecular_Weight>
170.2072

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule352
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    5.2024   -2.6932    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    6.2387   -0.8917    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    1.0531   -2.0753    0.0000 C   0  0  0
   -1.0530   -2.0754    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  1
 10 11  1
 11 12  1
  6 12  1
 12 13  1
 12 14  1
M  END
> <Name>
Molecule352

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
353

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3403

> <KregionPAH_Count>
0

> <Molecular_Weight>
192.2973

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule353
  MOLSOFT 08121118112D

 40 44  0  0  0  0  0  0  0  0999 V2000
    4.3122    3.0925    0.0000 C   0  0  0
    3.2722    2.4940    0.0000 O   0  0  0
    3.2691    0.9935    0.0000 C   0  0  0
    4.5671    0.2243    0.0000 C   0  0  0
    4.5671   -1.2660    0.0000 C   0  0  0
    3.2691   -2.0191    0.0000 C   0  0  0
    1.9711   -1.2660    0.0000 C   0  0  0
    0.6891   -2.0191    0.0000 C   0  0  0
    0.6923   -3.2191    0.0000 O   0  0  0
   -0.6089   -1.2660    0.0000 C   0  0  0
   -1.9070   -2.0191    0.0000 C   0  0  0
   -1.9070   -3.2191    0.0000 O   0  0  0
   -3.2050   -1.2660    0.0000 C   0  0  0
   -4.5030   -2.0191    0.0000 C   0  0  0
   -5.8010   -1.2660    0.0000 C   0  0  3
   -6.8245   -0.6395    0.0000 O   0  0  0
   -5.8010    0.2243    0.0000 C   0  0  0
   -4.5030    0.9935    0.0000 C   0  0  3
   -4.5061    2.4940    0.0000 O   0  0  0
   -5.8069    3.2426    0.0000 C   0  0  3
   -5.8122    4.7426    0.0000 C   0  0  0
   -7.1138    5.4881    0.0000 C   0  0  3
   -8.4102    4.7336    0.0000 C   0  0  3
   -9.4515    5.3300    0.0000 O   0  0  0
   -8.4050    3.2336    0.0000 C   0  0  3
   -9.4422    2.6300    0.0000 C   0  0  0
   -7.1034    2.4881    0.0000 O   0  0  0
   -7.1159    6.9889    0.0000 N   0  0  0
   -6.0779    7.5910    0.0000 C   0  0  0
   -8.1562    7.5871    0.0000 C   0  0  0
   -3.2050    0.2243    0.0000 C   0  0  0
   -1.9070    0.9935    0.0000 C   0  0  0
   -1.9070    2.1935    0.0000 O   0  0  0
   -0.6089    0.2243    0.0000 C   0  0  0
    0.6891    0.9935    0.0000 C   0  0  0
    0.6923    2.1935    0.0000 O   0  0  0
    1.9711    0.2243    0.0000 C   0  0  0
   -5.7660   -2.7459    0.0000 C   0  0  0
   -4.7277   -3.3475    0.0000 O   0  0  0
   -6.8060   -3.3447    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  1
 15 14  1
 15 16  1
 15 17  1
 18 17  1
 18 19  1
 20 19  1
 20 21  1
 22 21  1
 22 23  1
 23 24  1
 23 25  1
 25 26  1
 25 27  1
 20 27  1
 22 28  1
 28 29  1
 28 30  1
 18 31  1
 13 31  2
 31 32  1
 32 33  1
 32 34  2
 10 34  1
 34 35  1
 35 36  2
 35 37  1
  3 37  1
  7 37  2
 15 38  1
 38 39  2
 38 40  1
M  END
> <Name>
Molecule353

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
354

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2170

> <KregionPAH_Count>
0

> <Molecular_Weight>
555.57302

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule354
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
   -0.0031    3.0008    0.0000 N   0  3  0
   -1.0432    3.5993    0.0000 O   0  0  0
    1.0351    3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  5 10  1
 10 11  2
 10 12  1
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule354

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
355

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3353

> <KregionPAH_Count>
0

> <Molecular_Weight>
168.15002

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule355
  MOLSOFT 08121118112D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.7791    3.6578    0.0000 C   0  0  0
    3.8644    2.4608    0.0000 C   0  0  0
    2.6200    1.6200    0.0000 C   0  0  0
    1.5300    2.2500    0.0000 C   0  0  0
    0.0800    1.6900    0.0000 C   0  0  3
    0.1001    0.4902    0.0000 C   0  0  0
   -1.2700    2.1600    0.0000 C   0  0  3
   -2.3700    2.6397    0.0000 O   0  0  0
   -0.0280    2.9513    0.0000 C   0  0  0
    1.0551    2.4347    0.0000 O   0  0  0
   -2.5600    1.4700    0.0000 C   0  0  0
   -3.5943    2.0784    0.0000 O   0  0  0
   -2.5400    0.2400    0.0000 O   0  0  0
   -1.4200   -0.7900    0.0000 C   0  0  0
   -1.3900   -2.4900    0.0000 C   0  0  0
   -2.2900   -3.8500    0.0000 C   0  0  0
   -1.2400   -5.0900    0.0000 C   0  0  0
    0.3000   -4.4700    0.0000 N   0  3  3
    0.3672   -5.6681    0.0000 O   0  5  0
    1.8500   -4.9000    0.0000 C   0  0  0
    2.7300   -3.4500    0.0000 C   0  0  0
    1.6800   -2.2700    0.0000 C   0  0  3
    1.5700   -0.8500    0.0000 O   0  0  0
    2.6500    0.0600    0.0000 C   0  0  0
    3.7429   -0.4355    0.0000 O   0  0  0
    0.1600   -2.8900    0.0000 C   0  0  3
  1  2  1
  2  3  2
  3  4  1
  5  4  1
  5  6  1
  5  7  1
  7  8  1
  7  9  1
  9 10  1
  7 11  1
 11 12  2
 11 13  1
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 18 17  1
 18 19  1
 18 20  1
 20 21  1
 22 21  1
 22 23  1
 23 24  1
  3 24  1
 24 25  2
 22 26  1
 26 15  1
 18 26  1
M  CHG  2  18   1  19  -1
M  END
> <Name>
Molecule355

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
356

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2930

> <KregionPAH_Count>
0

> <Molecular_Weight>
367.39359

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule360
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
M  END
> <Name>
Molecule360

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
361

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
677

> <KregionPAH_Count>
0

> <Molecular_Weight>
94.54008

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule361
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    5.2024   -2.6932    0.0000 O   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    6.2387   -0.8917    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 C   0  0  0
   -3.6375    0.9049    0.0000 O   0  0  0
   -2.5951    3.0039    0.0000 C   0  0  0
   -3.8056    3.8679    0.0000 C   0  0  0
   -3.3372    5.2929    0.0000 C   0  0  0
   -1.8372    5.2877    0.0000 C   0  0  0
   -1.3786    3.8595    0.0000 S   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 12 16  1
  9 17  1
 17 18  1
 17 19  2
  6 19  1
 19 20  1
M  END
> <Name>
Molecule361

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
362

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3930

> <KregionPAH_Count>
0

> <Molecular_Weight>
331.17122

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule362
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    5.2000   -1.2000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  8  9  1
M  END
> <Name>
Molecule362

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
363

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3285

> <KregionPAH_Count>
0

> <Molecular_Weight>
134.13049

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule363
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
M  END
> <Name>
Molecule363

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
364

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2234

> <KregionPAH_Count>
0

> <Molecular_Weight>
90.07794

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule364
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -2.3272    3.6028    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
 11 12  1
 12 13  2
M  END
> <Name>
Molecule364

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
365

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3448

> <KregionPAH_Count>
0

> <Molecular_Weight>
173.16808

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule366
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
  5 11  1
 11 12  2
 11 13  1
M  CHG  4   8   1  10  -1  11   1  13  -1
M  END
> <Name>
Molecule366

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
367

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3237

> <KregionPAH_Count>
0

> <Molecular_Weight>
184.10636

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule372
  MOLSOFT 08121118112D

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 O   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 O   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.4998    0.7500    0.0000 O   0  0  0
   20.7998    0.0000    0.0000 C   0  0  0
   20.7998   -1.2000    0.0000 O   0  0  0
   22.0998    0.7500    0.0000 C   0  0  0
   23.1393    0.1503    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  2
 18 20  1
 20 21  2
M  END
> <Name>
Molecule372

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
373

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1989

> <KregionPAH_Count>
0

> <Molecular_Weight>
302.32028

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule374
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 S   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0031    3.0008    0.0000 S   0  0  0
    1.0432    3.5994    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  5  8  2
  8  9  1
  8 10  1
 10 11  1
 10 12  2
  3 12  1
 12 13  1
M  END
> <Name>
Molecule374

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
375

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
17

> <KregionPAH_Count>
0

> <Molecular_Weight>
214.35085

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule375
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
M  END
> <Name>
Molecule375

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
376

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
347

> <KregionPAH_Count>
0

> <Molecular_Weight>
136.19428

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule378
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    0.2609    1.3502    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 C   0  0  0
    6.2391   -0.6002    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  1
  7  8  1
  7  9  1
  7 10  1
M  END
> <Name>
Molecule378

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
379

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
488

> <KregionPAH_Count>
0

> <Molecular_Weight>
146.22731

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule379
  MOLSOFT 08121118112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 S   0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0
   -2.5986    0.3004    0.0000 O   0  0  0
   -2.5998    3.0012    0.0000 C   0  0  0
   -3.8993    3.7504    0.0000 C   0  0  0
   -3.9002    5.2504    0.0000 C   0  0  0
   -2.6017    6.0012    0.0000 C   0  0  0
   -2.5995    7.5021    0.0000 N   0  0  0
   -1.2992    8.2514    0.0000 C   0  0  0
   -1.2975    9.4514    0.0000 O   0  0  0
   -0.2606    7.6503    0.0000 C   0  0  0
   -1.3022    5.2521    0.0000 C   0  0  0
   -1.3012    3.7521    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  8 11  1
 11 12  2
 11 13  2
 11 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  1
 19 20  2
 19 21  1
 17 22  1
 22 23  2
 14 23  1
M  END
> <Name>
Molecule379

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
2

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
380

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2733

> <KregionPAH_Count>
0

> <Molecular_Weight>
332.37424

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule380
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
    2.0523   -3.3655    0.0000 N   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  3
   -6.2586    0.1953    0.0000 O   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  3
   -4.5563    2.3639    0.0000 O   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  8  7  1
  8  9  1
  8 10  1
 10 11  1
 10 12  1
  5 12  1
 12 13  2
 13 14  1
 14 15  2
  4 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  2 21  1
 16 21  1
M  END
> <Name>
Molecule380

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
381

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2246

> <KregionPAH_Count>
0

> <Molecular_Weight>
277.3172

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule382
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    1.3113   -5.1604    0.0000 Cl  0  0  0
    0.2008   -4.7057    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 18 19  1
 19 20  2
  3 20  1
 20 21  1
 12 21  1
 21 22  2
  5 22  1
  9 22  1
M  END
> <Name>
Molecule382

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
383

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1126

> <KregionPAH_Count>
0

> <Molecular_Weight>
300.78091

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule386
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -6.4995    4.9432    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -6.4994   -0.4568    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  8 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 15 17  2
 17 18  1
 18 19  2
 13 19  1
 19 20  1
M  END
> <Name>
Molecule386

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
387

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3876

> <KregionPAH_Count>
0

> <Molecular_Weight>
269.2985

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule387
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 N   0  0  0
    8.8394    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  1
M  END
> <Name>
Molecule387

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
388

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1725

> <KregionPAH_Count>
0

> <Molecular_Weight>
147.13256

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule388
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.9414   -0.8890    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 S   0  0  0
    0.2457   -2.1212    0.0000 O   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 O   0  0  0
  1  2  2
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  2  7  1
M  END
> <Name>
Molecule388

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
389

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1724

> <KregionPAH_Count>
0

> <Molecular_Weight>
122.14293

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule389
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    4.2483    0.9031    0.0000 C   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.0464    3.5682    0.0000 N   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 N   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 C   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  7 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
  6 15  1
M  END
> <Name>
Molecule389

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
390

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3323

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.2239

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule392
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 S   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
  5 13  1
 13 14  2
  2 14  1
M  END
> <Name>
Molecule392

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
393

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3443

> <KregionPAH_Count>
0

> <Molecular_Weight>
201.28744

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule393
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -2.8664    3.6008    0.0000 C   0  0  0
   -3.9067    3.0027    0.0000 C   0  0  0
   -4.9447    3.6050    0.0000 O   0  0  0
   -3.9091    1.5019    0.0000 N   0  0  0
   -4.9494    0.9039    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
  6 15  1
M  END
> <Name>
Molecule393

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
394

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1018

> <KregionPAH_Count>
0

> <Molecular_Weight>
201.22124

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule394
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.9863   -7.1749    0.0000 C   0  0  0
    1.2830   -6.2026    0.0000 N   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    3.0890   -4.7091    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 N   0  3  0
   -1.0432    3.3727    0.0000 O   0  0  0
    1.0350    3.3761    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
  7 11  2
  9 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule394

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
395

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3389

> <KregionPAH_Count>
0

> <Molecular_Weight>
196.16012

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule395
  MOLSOFT 08121118112D

 26 30  0  0  0  0  0  0  0  0999 V2000
    3.9217   -1.7533    0.0000 O   0  5  0
    3.7550   -0.5649    0.0000 N   0  3  0
    4.7011    0.1733    0.0000 O   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
   -2.8131   -4.7196    0.0000 N   0  3  0
   -1.7780   -5.3267    0.0000 O   0  0  0
   -3.8563   -5.3128    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 11 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  4 21  1
 21 22  1
  7 22  1
 22 23  2
 10 23  1
 18 23  1
 17 24  1
 24 25  2
 24 26  1
M  CHG  4   1  -1   2   1  24   1  26  -1
M  END
> <Name>
Molecule395

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
396

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3774

> <KregionPAH_Count>
0

> <Molecular_Weight>
342.30439

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule396
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -6.0400   -0.7593    0.0000 O   0  5  0
   -4.9998   -1.3577    0.0000 N   0  3  0
   -4.9984   -2.5577    0.0000 O   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 O   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  7 15  1
 10 15  1
  8 16  2
  4 16  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule396

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
397

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3872

> <KregionPAH_Count>
0

> <Molecular_Weight>
213.18888

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule397
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
M  END
> <Name>
Molecule397

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
398

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3917

> <KregionPAH_Count>
0

> <Molecular_Weight>
115.17351

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule398
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -4.9506    0.8952    0.0000 C   0  0  0
   -3.9122    1.4966    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2928    2.6973    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
  3 12  2
 12 13  1
M  END
> <Name>
Molecule398

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
1

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
399

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2811

> <KregionPAH_Count>
0

> <Molecular_Weight>
173.21443

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule399
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    5.1876   -6.0124    0.0000 C   0  0  0
    5.1824   -7.5124    0.0000 C   0  0  0
    3.8808   -8.2579    0.0000 C   0  0  0
    2.5844   -7.5034    0.0000 C   0  0  0
    2.5895   -6.0034    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  8 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
  2 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
M  END
> <Name>
Molecule399

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
400

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1235

> <KregionPAH_Count>
0

> <Molecular_Weight>
284.35114

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule402
  MOLSOFT 08121118112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 S   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    0.2609    1.3502    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 S   0  0  0
   11.4393    0.5997    0.0000 O   0  0  0
   10.3999   -1.2000    0.0000 O   0  0  0
   11.4391   -0.6002    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 11 13  2
 11 14  1
M  END
> <Name>
Molecule402

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
403

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2857

> <KregionPAH_Count>
0

> <Molecular_Weight>
246.30176

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule403
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.6729   -8.5142    0.0000 C   0  0  0
    2.1626   -7.4186    0.0000 C   0  0  0
    3.3562   -7.2953    0.0000 C   0  0  0
    2.8664   -8.3906    0.0000 C   0  0  0
    1.2830   -6.2026    0.0000 N   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    3.0890   -4.7091    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 N   0  3  0
   -1.0432    3.3727    0.0000 O   0  0  0
    1.0350    3.3761    0.0000 O   0  5  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 10 14  2
 12 15  1
 15 16  2
 15 17  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule403

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
404

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3748

> <KregionPAH_Count>
0

> <Molecular_Weight>
238.23986

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule404
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
   -5.6803   -0.5690    0.0000 C   0  0  0
   -4.6420   -1.1706    0.0000 C   0  0  0
   -3.3407   -0.4229    0.0000 O   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  5  7  1
M  END
> <Name>
Molecule404

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
405

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1156

> <KregionPAH_Count>
0

> <Molecular_Weight>
102.1317

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule407
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 P   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
    1.2761   -0.7669    0.0000 O   0  0  0
    1.2770   -1.9669    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  3  7  1
  7  8  1
M  END
> <Name>
Molecule407

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
408

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
178

> <KregionPAH_Count>
0

> <Molecular_Weight>
140.07492

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule410
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 Cl  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -2.5955   -2.7031    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  7 10  2
  3 10  1
M  END
> <Name>
Molecule410

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
411

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1237

> <KregionPAH_Count>
0

> <Molecular_Weight>
175.05512

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule416
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
   -2.6111    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 N   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
  1 10  1
M  END
> <Name>
Molecule416

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
417

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
813

> <KregionPAH_Count>
0

> <Molecular_Weight>
131.1347

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule418
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
    1.0113    3.1720    0.0000 O   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  2 19  1
 19 20  1
  5 20  1
 20 21  2
  8 21  1
 16 21  1
M  END
> <Name>
Molecule418

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
419

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
317

> <KregionPAH_Count>
1

> <Molecular_Weight>
268.30867

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule419
  MOLSOFT 08121118112D

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 O   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   14.2999    1.9500    0.0000 O   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.6393    0.5997    0.0000 C   0  0  0
   15.5999   -1.2000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 14 16  1
 16 17  2
 16 18  1
M  END
> <Name>
Molecule419

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
420

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
961

> <KregionPAH_Count>
0

> <Molecular_Weight>
254.32208

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule420
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -4.9494    0.9039    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 C   0  0  0
   -3.9072    2.7019    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  7 12  1
 12 13  2
  4 13  1
M  END
> <Name>
Molecule420

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
421

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
190

> <KregionPAH_Count>
0

> <Molecular_Weight>
170.2072

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule421
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 Cl  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
M  END
> <Name>
Molecule421

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
422

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1085

> <KregionPAH_Count>
0

> <Molecular_Weight>
154.59358

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule422
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -0.1292    3.6524    0.0000 O   0  5  0
   -1.3043    3.4092    0.0000 N   0  3  0
   -2.1022    4.3054    0.0000 O   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  0
   -3.6811    0.3133    0.0000 C   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
    1.1095   -0.5221    0.0000 C   0  0  0
    4.4807   -2.5574    0.0000 N   0  3  0
    4.8419   -3.7017    0.0000 O   0  0  0
    5.2914   -1.6726    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  1
  4 18  1
  8 18  2
 17 19  2
  9 19  1
 13 19  1
 12 20  1
 20 21  2
 20 22  1
M  CHG  4   1  -1   2   1  20   1  22  -1
M  END
> <Name>
Molecule422

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
423

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1602

> <KregionPAH_Count>
0

> <Molecular_Weight>
292.24571

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule423
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
    3.9031    2.2508    0.0000 C   0  0  0
    4.9431    2.8494    0.0000 Cl  0  0  0
    2.8649    2.8526    0.0000 Cl  0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  5  8  1
  8  9  1
  8 10  1
  4 11  1
M  END
> <Name>
Molecule423

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
424

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1147

> <KregionPAH_Count>
0

> <Molecular_Weight>
217.43452

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
5

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule426
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  3
   -3.9492    0.8772    0.0000 O   0  0  0
   -4.9546    1.9903    0.0000 C   0  0  3
   -6.4441    1.8282    0.0000 C   0  0  0
   -6.9288    0.7305    0.0000 O   0  0  0
   -4.2067    3.2905    0.0000 C   0  0  3
   -4.6965    4.3860    0.0000 O   0  0  0
   -2.7390    2.9810    0.0000 C   0  0  3
   -1.8437    3.7801    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  2  8  1
  8  9  1
 10  6  1
 10 11  1
 12 11  1
 12 13  1
 13 14  1
 12 15  1
 15 16  1
 15 17  1
 10 17  1
 17 18  1
M  END
> <Name>
Molecule426

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
427

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2959

> <KregionPAH_Count>
0

> <Molecular_Weight>
259.21602

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule427
  MOLSOFT 08121118112D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 C   0  0  0
   -2.5951    3.0039    0.0000 C   0  0  0
   -3.8933    3.7570    0.0000 C   0  0  0
   -5.1925    3.0070    0.0000 C   0  0  0
   -6.4915    3.7571    0.0000 C   0  0  0
   -6.4915    5.2571    0.0000 C   0  0  0
   -7.5307    5.8571    0.0000 N   0  0  0
   -5.1924    6.0070    0.0000 C   0  0  0
   -3.8934    5.2570    0.0000 C   0  0  0
   -2.5937    6.0074    0.0000 S   0  0  0
   -2.5929    7.2074    0.0000 O   0  0  0
   -1.5546    5.4071    0.0000 O   0  0  0
   -1.5541    6.6070    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988   -1.5004    0.0000 S   0  0  0
   -3.6384   -0.9011    0.0000 O   0  0  0
   -2.5984   -2.7004    0.0000 O   0  0  0
   -3.6377   -2.1009    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
 14 15  1
 15 16  2
 15 17  2
 15 18  1
  5 19  1
 19 20  2
  2 20  1
 19 21  1
 21 22  2
 21 23  2
 21 24  1
M  END
> <Name>
Molecule427

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
428

> <Kazius>
1

> <KaziusExpAmes>
0
0

> <KaziusIndex>
2505
4325

> <KregionPAH_Count>
0

> <Molecular_Weight>
370.40076

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule428
  MOLSOFT 08121118112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -9.0967    3.7462    0.0000 O   0  0  0
   -9.0951    4.9462    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -3.8964   -0.7553    0.0000 C   0  0  0
   -5.1931   -1.5094    0.0000 C   0  0  0
   -5.1885   -3.0094    0.0000 C   0  0  0
   -3.8871   -3.7554    0.0000 C   0  0  0
   -3.8793   -5.2562    0.0000 O   0  0  0
   -2.8374   -5.8515    0.0000 C   0  0  0
   -2.5904   -3.0014    0.0000 C   0  0  0
   -2.5951   -1.5014    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 14 17  1
 17 18  2
 11 18  1
 10 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  1
 22 25  1
 25 26  2
 19 26  1
  9 27  1
M  END
> <Name>
Molecule428

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
429

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
714

> <KregionPAH_Count>
0

> <Molecular_Weight>
380.86404

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule431
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -2.3272    3.6028    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0
   -0.2489    3.5938    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  3
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  3
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    3.6321    1.3486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  3
  1  2  1
  2  3  1
  4  2  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  9  7  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 15 14  1
  4 15  1
  9 15  1
M  END
> <Name>
Molecule431

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
432

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1384

> <KregionPAH_Count>
0

> <Molecular_Weight>
204.35106

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule432
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
M  END
> <Name>
Molecule432

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
433

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
9

> <KregionPAH_Count>
0

> <Molecular_Weight>
136.15122

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule434
  MOLSOFT 08121118112D

 23 23  0  0  0  0  0  0  0  0999 V2000
    6.4838   -9.4648    0.0000 C   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  3
    2.5886   -6.0033    0.0000 C   0  0  0
    1.5513   -5.4000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 N   0  0  0
   -2.5956    2.7031    0.0000 C   0  0  0
   -3.6375    0.9049    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  5  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 16 18  1
 15 19  1
 19 20  2
 12 20  1
 19 21  1
 21 22  2
 21 23  1
M  CHG  2  21   1  23  -1
M  END
> <Name>
Molecule434

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
435

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2688

> <KregionPAH_Count>
0

> <Molecular_Weight>
322.39934

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule436
  MOLSOFT 08121118112D

 26 25  0  0  0  0  0  0  0  0999 V2000
   15.5999   -1.2000    0.0000 N   0  0  0
   15.5999    0.0000    0.0000 C   0  0  3
   14.2999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   11.6999    1.9500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 N   0  0  0
    9.0999    0.7500    0.0000 C   0  0  3
    7.7999    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 S   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Cl  0  0  0
    9.0968    2.2508    0.0000 C   0  0  0
   10.1350    2.8526    0.0000 O   0  0  0
    7.7960    2.9994    0.0000 N   0  0  0
    7.7929    4.5002    0.0000 C   0  0  0
    6.4921    5.2488    0.0000 C   0  0  0
    6.4896    6.4488    0.0000 O   0  0  0
    5.4539    4.6470    0.0000 O   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   17.9393    0.1503    0.0000 O   0  0  0
   16.8999    1.9500    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  8  7  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  1
 14 15  1
 15 16  1
  8 17  1
 17 18  2
 17 19  1
 19 20  1
 20 21  1
 21 22  2
 21 23  1
  2 24  1
 24 25  2
 24 26  1
M  END
> <Name>
Molecule436

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
437

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2326

> <KregionPAH_Count>
0

> <Molecular_Weight>
412.84644

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule437
  MOLSOFT 08121118112D

 19 23  0  0  0  0  0  0  0  0999 V2000
   -3.0200   -4.6500    0.0000 O   0  0  0
   -2.3900   -6.0300    0.0000 C   0  0  0
   -0.8600   -5.8900    0.0000 C   0  0  0
   -0.5400   -4.3400    0.0000 C   0  0  0
    0.8000   -3.5900    0.0000 C   0  0  0
    0.8000   -2.0600    0.0000 C   0  0  0
    2.1500   -1.3000    0.0000 C   0  0  0
    2.1500    0.2100    0.0000 C   0  0  0
    0.8000    0.9800    0.0000 C   0  0  0
    0.8000    2.5600    0.0000 C   0  0  0
   -0.5400    3.3200    0.0000 C   0  0  0
   -1.8800    2.5600    0.0000 C   0  0  0
   -1.8800    1.0200    0.0000 C   0  0  0
   -3.2100    0.2500    0.0000 C   0  0  0
   -3.2100   -1.3000    0.0000 C   0  0  0
   -1.8800   -2.0600    0.0000 C   0  0  0
   -1.8800   -3.5900    0.0000 C   0  0  0
   -0.5400   -1.3000    0.0000 C   0  0  0
   -0.5400    0.2100    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  1 17  1
  4 17  1
 16 18  1
  6 18  1
 18 19  2
  9 19  1
 13 19  1
M  END
> <Name>
Molecule437

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
438

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1759

> <KregionPAH_Count>
1

> <Molecular_Weight>
242.27139

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule438
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
   -6.5002    3.7446    0.0000 C   0  0  0
   -6.5050    5.2446    0.0000 C   0  0  0
   -7.8065    5.9905    0.0000 C   0  0  0
   -9.1031    5.2364    0.0000 C   0  0  0
  -10.1442    5.8331    0.0000 N   0  0  0
   -9.0983    3.7364    0.0000 C   0  0  0
   -7.7969    2.9905    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 11 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  2
 14 20  1
M  END
> <Name>
Molecule438

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
439

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1062

> <KregionPAH_Count>
0

> <Molecular_Weight>
260.33304

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule439
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -4.1676    5.8520    0.0000 C   0  0  0
   -5.2072    5.2527    0.0000 O   0  0  0
   -5.2093    3.7519    0.0000 C   0  0  0
   -3.9097    3.0028    0.0000 C   0  0  0
   -3.9086    1.5029    0.0000 C   0  0  0
   -5.2071    0.7519    0.0000 C   0  0  0
   -6.5067    1.5010    0.0000 C   0  0  0
   -6.5078    3.0010    0.0000 C   0  0  0
   -7.5474    3.6002    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6486   -1.3517    0.0000 O   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 O   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    3.6321    1.3486    0.0000 O   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  5 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
 13 15  1
 15 16  2
 16 17  1
 16 18  1
 18 19  2
 19 20  1
 19 21  1
 21 22  2
 15 22  1
 22 23  1
 10 23  1
M  END
> <Name>
Molecule439

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
440

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2127

> <KregionPAH_Count>
0

> <Molecular_Weight>
316.26227

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule445
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  2
  9 11  1
  6 12  1
 12 13  2
 12 14  1
M  CHG  4   9   1  11  -1  12   1  14  -1
M  END
> <Name>
Molecule445

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
446

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1625

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.13294

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule447
  MOLSOFT 08121118112D

 24 28  0  0  0  0  0  0  0  0999 V2000
    0.9024    4.4631    0.0000 C   0  0  0
    1.2325    3.3094    0.0000 O   0  0  0
    0.1900    2.2300    0.0000 C   0  0  0
   -1.2800    2.6100    0.0000 C   0  0  0
   -2.3600    1.5000    0.0000 C   0  0  0
   -3.9200    1.5500    0.0000 O   0  0  0
   -4.4300    0.1200    0.0000 C   0  0  3
   -5.7200   -0.7300    0.0000 O   0  0  0
   -5.3000   -2.2200    0.0000 C   0  0  0
   -3.7500   -2.2700    0.0000 C   0  0  0
   -3.2200   -0.8300    0.0000 C   0  0  3
   -1.9400    0.0300    0.0000 C   0  0  0
   -0.4400   -0.3300    0.0000 C   0  0  0
    0.0000   -1.8300    0.0000 O   0  0  0
    1.4600   -2.2000    0.0000 C   0  0  0
    1.7864   -3.3548    0.0000 O   0  0  0
    2.5400   -1.0900    0.0000 C   0  0  0
    2.1100    0.3800    0.0000 C   0  0  0
    3.1900    1.4800    0.0000 C   0  0  0
    4.6900    1.1100    0.0000 C   0  0  0
    5.1100   -0.3500    0.0000 O   0  0  0
    4.0400   -1.4700    0.0000 C   0  0  0
    4.3717   -2.6232    0.0000 O   0  0  0
    0.6100    0.7500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  9 10  2
 11 10  1
  7 11  1
 11 12  1
  5 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 15 17  1
 17 18  2
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 17 22  1
 22 23  2
 18 24  1
  3 24  1
 13 24  2
M  END
> <Name>
Molecule447

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
448

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2268

> <KregionPAH_Count>
0

> <Molecular_Weight>
328.27297

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule450
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -3.2600   -0.9400    0.0000 C   0  0  0
   -3.2600   -2.2400    0.0000 C   0  0  0
   -1.7800   -2.2400    0.0000 C   0  0  0
   -1.7800   -0.9700    0.0000 C   0  0  0
   -0.3500   -0.9700    0.0000 C   0  0  0
   -0.3500    0.2800    0.0000 C   0  0  0
   -1.8200    0.2700    0.0000 C   0  0  3
   -0.4700    1.0200    0.0000 O   0  0  0
   -1.8300    1.6800    0.0000 C   0  0  3
   -3.2100    1.6800    0.0000 C   0  0  0
   -3.2100    0.3200    0.0000 C   0  0  0
   -4.6800    0.3200    0.0000 C   0  0  0
   -4.6800   -0.9400    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  9  8  1
  7  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
  1 13  1
M  END
> <Name>
Molecule450

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
451

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1103

> <KregionPAH_Count>
0

> <Molecular_Weight>
182.30248

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule451
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -4.9395    1.3433    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
  7 11  1
 11 12  2
  4 12  1
M  END
> <Name>
Molecule451

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
452

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
24

> <KregionPAH_Count>
0

> <Molecular_Weight>
165.2322

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule453
  MOLSOFT 08121118112D

 33 36  0  0  0  0  0  0  0  0999 V2000
   10.2564   14.7647    0.0000 C   0  0  0
    9.2097   14.1778    0.0000 C   0  0  0
    9.1899   12.6771    0.0000 N   0  0  0
   10.4814   11.9126    0.0000 C   0  0  0
   11.7897   12.6480    0.0000 C   0  0  0
   12.8223   12.0368    0.0000 Cl  0  0  0
    7.8815   11.9417    0.0000 C   0  0  0
    6.5896   12.7040    0.0000 C   0  0  0
    5.2836   11.9663    0.0000 C   0  0  0
    5.2693   10.4663    0.0000 C   0  0  0
    3.9640    9.7255    0.0000 O   0  0  0
    3.9520    8.2248    0.0000 C   0  0  0
    2.6467    7.4840    0.0000 C   0  0  0
    2.6346    5.9832    0.0000 C   0  0  0
    1.3293    5.2425    0.0000 C   0  0  0
    1.3173    3.7417    0.0000 C   0  0  0
    0.0120    3.0009    0.0000 N   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    6.5613    9.7041    0.0000 C   0  0  0
    7.8674   10.4418    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  3  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 19 24  1
 24 25  2
 25 26  1
 26 27  2
 27 28  1
 28 29  2
 29 30  1
 30 31  2
 18 31  1
 26 31  1
 10 32  1
 32 33  2
  7 33  1
M  END
> <Name>
Molecule453

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
454

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1754

> <KregionPAH_Count>
0

> <Molecular_Weight>
462.02618

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule454
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -0.7266    5.5138    0.0000 C   0  0  0
    0.2968    4.8872    0.0000 C   0  0  0
    1.3510    5.4606    0.0000 O   0  0  0
    0.2577    3.3869    0.0000 O   0  0  0
   -1.0607    2.6698    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  7 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 17 22  1
 22 23  2
  6 23  1
 14 23  1
M  END
> <Name>
Molecule454

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
455

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3351

> <KregionPAH_Count>
1

> <Molecular_Weight>
300.35053

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule455
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -4.9494    0.9039    0.0000 O   0  0  0
   -3.9091    1.5019    0.0000 C   0  0  0
   -3.9072    2.7019    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
  8 14  1
 14 15  2
  4 15  1
M  END
> <Name>
Molecule455

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
456

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3085

> <KregionPAH_Count>
0

> <Molecular_Weight>
205.16687

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule456
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  2  6  1
  6  7  2
M  END
> <Name>
Molecule456

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
457

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
652

> <KregionPAH_Count>
0

> <Molecular_Weight>
99.13106

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule457
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
    2.5972    1.5031    0.0000 N   0  3  0
    2.5955    2.7031    0.0000 O   0  0  0
    3.6375    0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
  3 11  1
 11 12  2
 11 13  1
M  CHG  4   8   1  10  -1  11   1  13  -1
M  END
> <Name>
Molecule457

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
458

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1616

> <KregionPAH_Count>
0

> <Molecular_Weight>
184.10636

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule458
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2609    1.3502    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394   -0.5997    0.0000 N   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  3
M  END
> <Name>
Molecule458

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
459

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2757

> <KregionPAH_Count>
0

> <Molecular_Weight>
85.10448

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule459
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    3.9000    1.9500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 N   0  0  0
  1  2  1
  2  3  1
  2  4  1
  5  4  1
  5  6  1
  5  7  1
M  END
> <Name>
Molecule459

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
460

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1635

> <KregionPAH_Count>
0

> <Molecular_Weight>
101.19

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule460
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.7191   -4.5887    0.0000 N   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 N   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  4  8  1
M  END
> <Name>
Molecule460

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
461

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1003

> <KregionPAH_Count>
0

> <Molecular_Weight>
111.14506

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule461
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
M  END
> <Name>
Molecule461

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
462

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1694

> <KregionPAH_Count>
0

> <Molecular_Weight>
160.17107

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule462
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 O   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  2
 10 11  1
  5 11  1
 11 12  2
  2 12  1
M  END
> <Name>
Molecule462

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
463

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
952

> <KregionPAH_Count>
0

> <Molecular_Weight>
160.16932

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule467
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -3.8915    7.2028    0.0000 O   0  0  0
   -3.8958    6.0028    0.0000 C   0  0  0
   -5.1976    5.2575    0.0000 C   0  0  0
   -5.2030    3.7575    0.0000 C   0  0  0
   -3.9067    3.0027    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6050    3.7481    0.0000 C   0  0  0
   -2.5995    5.2481    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 10 15  1
 15 16  2
  7 16  1
  5 17  1
 17 18  2
  2 18  1
M  END
> <Name>
Molecule467

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
469

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
534

> <KregionPAH_Count>
0

> <Molecular_Weight>
235.28052

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule468
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.0717    7.6300    0.0000 C   0  0  0
    0.0369    8.2376    0.0000 O   0  0  0
   -1.2688    7.4976    0.0000 C   0  0  0
   -2.5634    8.2553    0.0000 C   0  0  0
   -3.8669    7.5130    0.0000 C   0  0  0
   -3.8757    6.0130    0.0000 C   0  0  0
   -5.1815    5.2730    0.0000 O   0  0  0
   -6.2163    5.8807    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -1.2777    5.9976    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  6  9  1
  9 10  2
  3 10  1
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 13 23  1
 18 23  1
M  END
> <Name>
Molecule468

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
470

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
175

> <KregionPAH_Count>
0

> <Molecular_Weight>
308.33123

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule470
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -0.2489    3.5938    0.0000 O   0  5  0
   -1.2907    2.9981    0.0000 N   0  3  0
   -2.3272    3.6028    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2995    2.9981    0.0000 N   0  3  0
    2.3396    3.5967    0.0000 O   0  0  0
    0.2613    3.5999    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  4 13  1
  8 13  1
 12 14  1
 14 15  2
 14 16  1
M  CHG  4   1  -1   2   1  14   1  16  -1
M  END
> <Name>
Molecule470

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
472

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
209

> <KregionPAH_Count>
0

> <Molecular_Weight>
218.16564

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule473
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.2483    0.9031    0.0000 C   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    3.1918    3.8285    0.0000 N   0  3  0
    2.5849    4.8637    0.0000 O   0  0  0
    4.3918    3.8370    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  6 11  1
 11 12  2
 12 13  1
 13 14  2
  2 14  1
  5 14  1
  3 15  1
 15 16  2
 15 17  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule473

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
475

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1534

> <KregionPAH_Count>
0

> <Molecular_Weight>
228.20682

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule474
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -6.2991    0.6002    0.0000 C   0  0  0
   -6.3014   -0.5998    0.0000 C   0  0  0
   -7.3420   -1.1974    0.0000 O   0  0  0
   -5.0029   -1.3524    0.0000 N   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -2.5030   -2.5190    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  8 16  1
 11 16  1
  9 17  2
  5 17  1
 17 18  1
M  END
> <Name>
Molecule474

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
476

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3106

> <KregionPAH_Count>
0

> <Molecular_Weight>
239.26922

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule477
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  3
   -5.3200    0.7861    0.0000 C   0  0  0
   -4.5654   -0.5102    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 O   0  0  0
   -1.0432   -3.5994    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  8  7  1
  8  9  1
  9 10  1
  8 10  1
  6 11  1
 11 12  2
  3 12  1
 12 13  1
 13 14  1
M  END
> <Name>
Molecule477

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
479

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2481

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.22706

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule478
  MOLSOFT 08121118112D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  5  0
    2.6003   -1.4977    0.0000 N   0  3  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 S   0  0  0
   -1.3039   -3.7494    0.0000 S   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  0
   -3.6460   -5.3970    0.0000 Cl  0  0  0
   -2.6109   -7.4996    0.0000 C   0  0  0
   -3.9117   -8.2482    0.0000 C   0  0  0
   -3.9142   -9.4482    0.0000 Cl  0  0  0
   -4.9499   -7.6464    0.0000 Cl  0  0  0
   -1.5727   -8.1014    0.0000 Cl  0  0  0
   -0.2688   -5.8520    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
 16 17  1
 16 18  1
 15 19  1
 12 20  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule478

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
480

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2851

> <KregionPAH_Count>
0

> <Molecular_Weight>
411.53925

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
9

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule480
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.7030    5.0499    0.0000 O   0  0  0
    1.7447    4.4542    0.0000 C   0  0  0
    3.0411    5.2104    0.0000 C   0  0  0
    3.0376    6.7104    0.0000 C   0  0  0
    4.3349    7.4635    0.0000 C   0  0  0
    5.6357    6.7165    0.0000 C   0  0  0
    5.6392    5.2165    0.0000 C   0  0  0
    4.3420    4.4635    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 N   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  3
    1.7503    0.0000    0.0000 N   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    4.0907    0.0732    0.0000 O   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  3  8  1
  2  9  1
  9 10  1
 11 10  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 11 20  1
 15 20  1
 12 21  1
 21 22  2
 21 23  1
  9 23  1
M  END
> <Name>
Molecule480

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
482

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
931

> <KregionPAH_Count>
0

> <Molecular_Weight>
312.40605

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule481
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.5190    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  3
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -4.7428   -1.1993    0.0000 F   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    4.7737   -1.2093    0.0000 F   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  2
  3  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
  2 16  1
 10 16  1
M  END
> <Name>
Molecule481

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
483

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
101

> <KregionPAH_Count>
0

> <Molecular_Weight>
216.226

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule482
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -4.4571    0.6166    0.0000 N   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
  5 14  1
 14 15  2
  2 15  1
M  END
> <Name>
Molecule482

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
484

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2755

> <KregionPAH_Count>
1

> <Molecular_Weight>
193.24384

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule488
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
M  END
> <Name>
Molecule488

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
490

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1730

> <KregionPAH_Count>
0

> <Molecular_Weight>
144.17321

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule489
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.6256    8.1748    0.0000 O   0  0  0
    3.6578    7.5627    0.0000 C   0  0  0
    4.7037    8.1509    0.0000 O   0  0  0
    3.6398    6.0620    0.0000 C   0  0  0
    2.3316    5.3264    0.0000 C   0  0  0
    2.3137    3.8257    0.0000 C   0  0  0
    1.0055    3.0900    0.0000 C   0  0  0
    0.9876    1.5922    0.0000 C   0  0  3
    2.1968    0.6852    0.0000 S   0  0  0
    1.7333   -0.7256    0.0000 C   0  0  0
    0.2217   -0.7054    0.0000 C   0  0  3
   -0.9876   -1.5720    0.0000 N   0  0  0
   -2.1968   -0.7054    0.0000 C   0  0  0
   -3.3360   -1.0828    0.0000 O   0  0  0
   -1.7333    0.7457    0.0000 N   0  0  0
   -0.2419    0.7054    0.0000 C   0  0  3
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  8  7  1
  8  9  1
  9 10  1
 11 10  1
 11 12  1
 12 13  1
 13 14  2
 13 15  1
 16 15  1
  8 16  1
 11 16  1
M  END
> <Name>
Molecule489

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
491

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4120

> <KregionPAH_Count>
0

> <Molecular_Weight>
244.31064

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule490
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    2.8509   -5.8560    0.0000 C   0  0  0
    3.8889   -6.4578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
M  END
> <Name>
Molecule490

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
492

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2728

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.22705

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule491
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.6017   -0.5785    0.0000 C   0  0  0
    2.5625    0.0216    0.0000 C   0  0  0
    2.5630    1.2216    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    1.2628   -2.2303    0.0000 C   0  0  0
    2.5430   -3.0120    0.0000 C   0  0  0
    2.5063   -4.5115    0.0000 C   0  0  0
    1.1893   -5.2294    0.0000 C   0  0  0
   -0.0910   -4.4478    0.0000 C   0  0  0
   -0.0543   -2.9483    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  4  9  1
  4 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
M  END
> <Name>
Molecule491

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
493

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3481

> <KregionPAH_Count>
0

> <Molecular_Weight>
203.28018

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule493
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  5  7  1
  7  8  2
  7  9  1
  9 10  1
  9 11  1
  2 11  1
 11 12  2
M  END
> <Name>
Molecule493

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
495

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
397

> <KregionPAH_Count>
0

> <Molecular_Weight>
232.4094

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule494
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -5.3914   -0.5742    0.0000 C   0  0  0
   -4.3376    0.0000    0.0000 C   0  0  3
   -3.0570   -0.8262    0.0000 C   0  0  0
   -1.7557    0.0000    0.0000 C   0  0  3
   -1.7557    1.3839    0.0000 C   0  0  3
   -0.4751    2.1275    0.0000 C   0  0  0
    0.7849    1.3839    0.0000 C   0  0  0
    2.1895    1.8383    0.0000 C   0  0  0
    3.0570    0.6403    0.0000 N   0  0  0
    4.5555    0.6338    0.0000 C   0  0  0
    5.3125    1.9297    0.0000 C   0  0  0
    6.5678    2.5969    0.0000 C   0  0  0
    5.2709    3.3506    0.0000 C   0  0  0
    2.1895   -0.5370    0.0000 C   0  0  0
    2.4993   -1.9623    0.0000 C   0  0  0
    0.8262   -3.0570    0.0000 C   0  0  0
    0.8540   -4.2567    0.0000 Br  0  0  0
   -0.4338   -2.3134    0.0000 C   0  0  0
   -0.4751   -0.8262    0.0000 C   0  0  0
    0.8056    0.0000    0.0000 C   0  0  0
   -3.0570    2.1275    0.0000 N   0  0  0
   -3.0612    3.3275    0.0000 C   0  0  0
   -4.3376    1.3839    0.0000 C   0  0  0
  2  1  1
  2  3  1
  4  3  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 11 13  1
  9 14  1
 14 15  2
 15 16  1
 16 17  1
 16 18  2
 18 19  1
  4 19  1
 19 20  2
  7 20  1
 14 20  1
  5 21  1
 21 22  1
 21 23  1
  2 23  1
M  END
> <Name>
Molecule494

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
496

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
686

> <KregionPAH_Count>
0

> <Molecular_Weight>
373.3299

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule495
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
    4.2483    0.9031    0.0000 C   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  6 11  1
 11 12  2
 12 13  1
 13 14  2
  2 14  1
  5 14  1
M  END
> <Name>
Molecule495

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
497

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
896

> <KregionPAH_Count>
0

> <Molecular_Weight>
183.20926

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule497
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -3.0008    0.0000 C   0  0  0
   -1.2978   -3.7529    0.0000 C   0  0  0
   -1.2955   -5.2529    0.0000 C   0  0  0
    0.0048   -6.0009    0.0000 C   0  0  0
    1.3026   -5.2488    0.0000 C   0  0  0
    1.3002   -3.7488    0.0000 C   0  0  0
    0.0102   -7.5017    0.0000 N   0  3  0
    1.0513   -8.0986    0.0000 O   0  0  0
   -1.0270   -8.1051    0.0000 O   0  5  0
   -0.0031    3.0008    0.0000 N   0  3  0
   -1.0432    3.5993    0.0000 O   0  0  0
    1.0351    3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 11 14  1
 14 15  2
 14 16  1
  4 17  1
 17 18  2
 17 19  1
M  CHG  4  14   1  16  -1  17   1  19  -1
M  END
> <Name>
Molecule497

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
499

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2464

> <KregionPAH_Count>
0

> <Molecular_Weight>
259.21756

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule500
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.1385   -3.3418    0.0000 O   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 C   0  0  3
    2.3548    0.7651    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  3
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 N   0  0  0
   -2.6394    0.8543    0.0000 C   0  0  0
   -3.5300    0.0501    0.0000 O   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 O   0  0  0
  1  2  1
  2  3  1
  4  3  1
  4  5  1
  4  6  1
  6  7  1
  6  8  1
  8  9  1
  9 10  1
  8 11  1
  3 11  1
 11 12  2
M  END
> <Name>
Molecule500

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
502

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2313

> <KregionPAH_Count>
0

> <Molecular_Weight>
178.1433

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule501
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
   -6.4939    0.7411    0.0000 N   0  3  0
   -6.4903   -0.4589    0.0000 O   0  0  0
   -7.5351    1.3377    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
  5 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 15 17  1
 17 18  2
 17 19  1
M  CHG  4   8   1  10  -1  17   1  19  -1
M  END
> <Name>
Molecule501

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
503

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1081

> <KregionPAH_Count>
0

> <Molecular_Weight>
260.20232

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule502
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0031   -3.0008    0.0000 C   0  0  0
    1.0432   -3.5993    0.0000 O   0  0  0
   -1.0351   -3.6026    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
  8  9  1
  9 10  2
  9 11  1
M  END
> <Name>
Molecule502

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
504

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
462

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.15062

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule503
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    9.8423    2.5071    0.0000 O   0  0  0
    8.6766    2.7918    0.0000 C   0  0  0
    8.2749    4.1977    0.0000 C   0  0  0
    6.8288    4.5592    0.0000 C   0  0  0
    5.7442    3.4947    0.0000 C   0  0  0
    4.3383    3.8563    0.0000 C   0  0  0
    3.9366    5.3024    0.0000 C   0  0  0
    2.4905    5.7041    0.0000 C   0  0  0
    1.4059    4.5994    0.0000 C   0  0  0
    1.8478    3.1332    0.0000 C   0  0  0
    3.2939    2.7516    0.0000 C   0  0  0
    3.6956    1.3256    0.0000 C   0  0  0
    2.6512    0.2410    0.0000 C   0  0  0
    3.0529   -1.2453    0.0000 C   0  0  0
    2.0085   -2.2897    0.0000 C   0  0  0
    2.4102   -3.7558    0.0000 C   0  0  0
    3.8161   -4.0973    0.0000 C   0  0  0
    4.8605   -3.0529    0.0000 C   0  0  0
    4.4588   -1.6068    0.0000 C   0  0  0
    5.5434   -0.4619    0.0000 C   0  0  0
    5.1015    0.9440    0.0000 C   0  0  0
    6.1861    2.0486    0.0000 C   0  0  0
    7.6322    1.6871    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 19 20  1
 20 21  2
 12 21  1
 21 22  1
  5 22  1
 22 23  2
  2 23  1
M  END
> <Name>
Molecule503

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
505

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1622

> <KregionPAH_Count>
0

> <Molecular_Weight>
294.34596

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule504
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Br  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
M  END
> <Name>
Molecule504

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
506

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
56

> <KregionPAH_Count>
0

> <Molecular_Weight>
171.03448

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule505
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6117   -0.9864    0.0000 C   0  0  0
    3.1255   -2.0835    0.0000 C   0  0  3
    3.8329   -3.0529    0.0000 O   0  0  0
    1.6332   -2.2426    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  3
    0.0000    2.4760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 O   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 O   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  1
  5 10  1
 10 11  2
M  END
> <Name>
Molecule505

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
507

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1637

> <KregionPAH_Count>
0

> <Molecular_Weight>
159.18302

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule507
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -3.8758    6.0130    0.0000 C   0  0  0
   -3.8669    7.5130    0.0000 C   0  0  0
   -2.5634    8.2553    0.0000 C   0  0  0
   -1.2688    7.4976    0.0000 C   0  0  0
   -1.2777    5.9976    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
M  END
> <Name>
Molecule507

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
509

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3043

> <KregionPAH_Count>
0

> <Molecular_Weight>
247.29452

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule508
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 Cl  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
M  END
> <Name>
Molecule508

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
510

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3401

> <KregionPAH_Count>
0

> <Molecular_Weight>
163.60364

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule510
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
M  END
> <Name>
Molecule510

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
512

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
821

> <KregionPAH_Count>
0

> <Molecular_Weight>
128.16898

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule511
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.5395   -1.3388    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 P   0  0  0
    3.8969    0.4545    0.0000 S   0  0  0
    5.2216    0.0237    0.0000 O   0  0  0
    5.2178    1.5245    0.0000 C   0  0  0
    6.2551    2.1278    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 12 14  2
 14 15  1
 14 16  1
 16 17  2
 10 17  1
 17 18  1
M  END
> <Name>
Molecule511

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
513

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
258

> <KregionPAH_Count>
0

> <Molecular_Weight>
350.5863

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule512
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6486   -1.3517    0.0000 O   0  0  0
   -1.2964   -1.4973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 O   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
  9 11  2
 11 12  1
 12 13  1
 12 14  2
  2 14  1
  7 14  1
M  END
> <Name>
Molecule512

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
514

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2190

> <KregionPAH_Count>
0

> <Molecular_Weight>
192.16812

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule515
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.8218   -2.1229    0.0000 O   0  5  0
    1.6281   -2.2462    0.0000 N   0  3  0
    1.1385   -3.3418    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 C   0  0  0
   -1.3040    3.5228    0.0000 C   0  0  0
   -1.3071    5.0236    0.0000 C   0  0  0
   -2.6079    5.7721    0.0000 N   0  0  0
   -2.6111    7.2729    0.0000 N   0  0  0
   -1.3975    8.1328    0.0000 C   0  0  0
   -1.8611    9.5594    0.0000 C   0  0  0
   -1.1558   10.5302    0.0000 O   0  0  0
   -3.3611    9.5593    0.0000 N   0  0  0
   -3.8246    8.1327    0.0000 C   0  0  0
   -4.9636    7.7551    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 13 15  1
 15 16  1
 11 16  1
 16 17  2
  6 18  2
 18 19  1
  4 19  2
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule515

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
517

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
197

> <KregionPAH_Count>
0

> <Molecular_Weight>
264.19432

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule516
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 S   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
  6 14  1
 14 15  2
  3 15  1
M  END
> <Name>
Molecule516

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
518

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
262

> <KregionPAH_Count>
0

> <Molecular_Weight>
217.28684

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule517
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.5095    1.4489    0.0000 C   0  0  0
    1.4489    2.5096    0.0000 C   0  0  0
    0.0000    2.8978    0.0000 O   0  0  0
   -1.4489    2.5095    0.0000 C   0  0  0
   -2.5096    1.4489    0.0000 C   0  0  0
   -2.8978    0.0000    0.0000 O   0  0  0
   -2.5095   -1.4489    0.0000 C   0  0  0
   -1.4489   -2.5096    0.0000 C   0  0  0
    0.0000   -2.8978    0.0000 O   0  0  0
    1.4489   -2.5095    0.0000 C   0  0  0
    2.5096   -1.4489    0.0000 C   0  0  0
    2.8978    0.0000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
  1 12  1
M  END
> <Name>
Molecule517

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
519

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2951

> <KregionPAH_Count>
0

> <Molecular_Weight>
176.21024

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule518
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.0556    3.5932    0.0000 Br  0  0  0
    0.0120    3.0009    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  4  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  3 16  1
 11 16  1
M  END
> <Name>
Molecule518

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
520

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2801

> <KregionPAH_Count>
0

> <Molecular_Weight>
271.15184

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule519
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -4.0059    3.1443    0.0000 O   0  5  0
   -4.3418    1.9923    0.0000 N   0  3  0
   -5.5075    1.7075    0.0000 O   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
    3.0102    3.7799    0.0000 N   0  3  0
    4.1792    4.0510    0.0000 O   0  0  0
    2.1912    4.6569    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  4 17  1
 17 18  1
  7 18  1
 18 19  2
 10 19  1
 14 19  1
 13 20  1
 20 21  2
 20 22  1
M  CHG  4   1  -1   2   1  20   1  22  -1
M  END
> <Name>
Molecule519

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
521

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
729

> <KregionPAH_Count>
1

> <Molecular_Weight>
292.24571

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule521
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -2.5978    2.7002    0.0000 N   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  1
 14 16  2
  2 16  1
  6 16  1
M  END
> <Name>
Molecule521

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
523

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2818

> <KregionPAH_Count>
0

> <Molecular_Weight>
209.24654

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule522
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -4.0059    3.1443    0.0000 O   0  5  0
   -4.3418    1.9923    0.0000 N   0  3  0
   -5.5075    1.7075    0.0000 O   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
    4.2708   -0.9766    0.0000 N   0  0  0
    5.4017   -0.5752    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  4 17  1
 17 18  1
  7 18  1
 18 19  2
 10 19  1
 14 19  1
 11 20  1
 20 21  2
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule522

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
524

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2925

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.24631

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule523
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  8 10  1
M  CHG  2   8   1  10  -1
M  END
> <Name>
Molecule523

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
525

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2342

> <KregionPAH_Count>
0

> <Molecular_Weight>
138.12404

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule525
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
M  END
> <Name>
Molecule525

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
527

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
739

> <KregionPAH_Count>
0

> <Molecular_Weight>
147.00196

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule526
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -0.0066    3.2432    0.0000 C   0  0  0
   -1.0607    2.6698    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  4  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 14 19  1
 19 20  2
  3 20  1
 11 20  1
M  END
> <Name>
Molecule526

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
528

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1613

> <KregionPAH_Count>
1

> <Molecular_Weight>
256.34104

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule530
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 S   0  0  0
  1  2  1
  2  3  1
  3  4  1
M  END
> <Name>
Molecule530

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
532

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
52

> <KregionPAH_Count>
0

> <Molecular_Weight>
77.14868

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule531
  MOLSOFT 08121118112D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    1.5548   -3.6021    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -9.0967    3.7462    0.0000 N   0  0  0
  -10.1370    3.1480    0.0000 C   0  0  0
   -9.0947    5.2471    0.0000 C   0  0  0
  -10.1327    5.8492    0.0000 O   0  0  0
   -8.0544    5.8453    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  2  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  9 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 17 20  1
 20 21  1
 20 22  1
 22 23  2
 22 24  1
M  END
> <Name>
Molecule531

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
533

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1428

> <KregionPAH_Count>
0

> <Molecular_Weight>
324.37699

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule532
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    0.0037    2.7002    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  3  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 10 15  1
M  CHG  1   2   1
M  END
> <Name>
Molecule532

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
534

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4231

> <KregionPAH_Count>
0

> <Molecular_Weight>
195.23984

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule533
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.6000   -1.2000    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.5608   -0.6002    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 N   0  3  0
    4.9394    0.1503    0.0000 O   0  0  0
    3.9000    1.9500    0.0000 O   0  5  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  2  6  1
  6  7  2
  6  8  1
M  CHG  2   6   1   8  -1
M  END
> <Name>
Molecule533

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
535

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3002

> <KregionPAH_Count>
0

> <Molecular_Weight>
118.09133

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule535
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Br  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
M  END
> <Name>
Molecule535

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
537

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1289

> <KregionPAH_Count>
0

> <Molecular_Weight>
171.03448

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule536
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3092   -5.2494    0.0000 C   0  0  0
   -2.6108   -5.9949    0.0000 C   0  0  0
   -3.9072   -5.2404    0.0000 C   0  0  0
   -3.9020   -3.7404    0.0000 C   0  0  0
   -2.6004   -2.9949    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
M  END
> <Name>
Molecule536

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
538

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
409

> <KregionPAH_Count>
0

> <Molecular_Weight>
218.67884

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule537
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  3  9  1
M  END
> <Name>
Molecule537

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
539

> <Kazius>
1

> <KaziusExpAmes>
1
1

> <KaziusIndex>
1069
1484

> <KregionPAH_Count>
0

> <Molecular_Weight>
123.15246

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule538
  MOLSOFT 08121118112D

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 P   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    2.5761    1.5169    0.0000 O   0  0  0
    2.5773    3.0177    0.0000 C   0  0  0
    1.5389    3.6192    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    5.2000   -1.2000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 N   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.7393    0.1503    0.0000 Cl  0  0  0
    9.1030    2.2508    0.0000 N   0  0  0
   10.1431    2.8494    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  9  4  1
  9 10  1
  9 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  1
 15 16  1
 16 17  1
 14 18  1
 18 19  2
M  END
> <Name>
Molecule538

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
540

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2445

> <KregionPAH_Count>
0

> <Molecular_Weight>
315.69102

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule540
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
M  END
> <Name>
Molecule540

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
542

> <Kazius>
1

> <KaziusExpAmes>
0
0

> <KaziusIndex>
2503
4324

> <KregionPAH_Count>
0

> <Molecular_Weight>
90.07794

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule541
  MOLSOFT 08121118112D

 25 28  0  0  0  0  0  0  0  0999 V2000
  -12.5399   -3.0010    0.0000 O   0  0  0
  -11.4998   -3.5995    0.0000 C   0  0  0
  -11.4984   -4.7995    0.0000 O   0  0  0
  -10.2014   -2.8467    0.0000 C   0  0  0
  -10.2010   -1.3467    0.0000 C   0  0  0
   -8.9018   -0.5970    0.0000 C   0  0  0
   -7.6029   -1.3473    0.0000 C   0  0  0
   -6.3014   -0.5998    0.0000 C   0  0  0
   -5.0029   -1.3524    0.0000 N   0  0  0
   -3.7006   -0.6045    0.0000 N   0  0  0
   -3.7006    0.8244    0.0000 N   0  0  0
   -2.4915    1.5389    0.0000 N   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -2.5030   -2.5190    0.0000 O   0  0  0
   -7.6033   -2.8473    0.0000 C   0  0  0
   -8.9025   -3.5970    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 14 19  1
 19 20  2
 20 21  1
 13 21  1
 21 22  2
 10 22  1
 22 23  1
  7 24  1
 24 25  2
  4 25  1
M  END
> <Name>
Molecule541

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
543

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
261

> <KregionPAH_Count>
0

> <Molecular_Weight>
333.30093

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule543
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987   -1.5004    0.0000 C   0  0  0
   -3.8991   -0.7525    0.0000 C   0  0  0
   -5.1969   -1.5046    0.0000 C   0  0  0
   -5.1945   -3.0046    0.0000 C   0  0  0
   -3.8943   -3.7525    0.0000 C   0  0  0
   -2.5964   -3.0004    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
M  END
> <Name>
Molecule543

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
545

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2660

> <KregionPAH_Count>
0

> <Molecular_Weight>
169.22244

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule544
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
M  END
> <Name>
Molecule544

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
2

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
546

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3784

> <KregionPAH_Count>
0

> <Molecular_Weight>
137.13597

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule545
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  4  9  1
M  END
> <Name>
Molecule545

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
547

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1883

> <KregionPAH_Count>
0

> <Molecular_Weight>
129.20339

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule546
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.2387    0.8917    0.0000 Cl  0  0  0
   -2.6061    2.9986    0.0000 C   0  0  0
   -3.9082    3.7448    0.0000 C   0  0  0
   -3.9127    4.9448    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  1
  9 10  1
 10 11  1
  8 12  1
 12 13  1
 13 14  1
M  END
> <Name>
Molecule546

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
548

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3384

> <KregionPAH_Count>
0

> <Molecular_Weight>
232.1495

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
2

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule550
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  6  8  1
  8  9  1
  8 10  2
  2 10  1
 10 11  1
M  END
> <Name>
Molecule550

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
552

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2211

> <KregionPAH_Count>
0

> <Molecular_Weight>
250.33714

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule551
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 N   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8003    1.4887    0.0000 C   0  0  0
   -9.1517    0.8676    0.0000 O   0  0  0
  -10.1554    1.9823    0.0000 C   0  0  0
   -9.4054    3.2814    0.0000 C   0  0  0
   -7.9382    2.9695    0.0000 C   0  0  0
  -11.6458    1.8288    0.0000 N   0  3  0
  -12.3497    2.8006    0.0000 O   0  0  0
  -12.1358    0.7334    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 13 17  2
 15 18  1
 18 19  2
 18 20  1
M  CHG  2  18   1  20  -1
M  END
> <Name>
Molecule551

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
553

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
393

> <KregionPAH_Count>
0

> <Molecular_Weight>
275.21695

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule553
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -2.9068    1.8976    0.0000 C   0  0  0
   -1.7200    1.7200    0.0000 C   0  0  3
   -1.1500    0.3000    0.0000 C   0  0  0
    0.0360    0.1169    0.0000 O   0  0  0
   -2.1200   -0.8800    0.0000 O   0  0  0
   -1.5600   -2.2900    0.0000 C   0  0  3
   -2.4600   -3.5300    0.0000 C   0  0  0
   -1.5600   -4.7600    0.0000 C   0  0  0
   -0.1100   -4.2900    0.0000 N   0  0  0
    1.3400   -4.7800    0.0000 C   0  0  0
    2.2300   -3.5900    0.0000 C   0  0  0
    1.3300   -2.3100    0.0000 C   0  0  0
    1.9900   -0.9400    0.0000 C   0  0  0
    1.1300    0.3100    0.0000 O   0  0  0
    1.8100    1.6900    0.0000 C   0  0  0
    3.0050    1.7997    0.0000 O   0  0  0
    0.9000    2.9100    0.0000 C   0  0  3
    0.2116    3.8929    0.0000 C   0  0  0
    2.0995    2.9460    0.0000 O   0  0  0
   -0.7600    2.9100    0.0000 C   0  0  3
   -0.2755    1.8121    0.0000 C   0  0  0
   -1.9587    2.9667    0.0000 O   0  0  0
   -0.1100   -2.7600    0.0000 C   0  0  3
  2  1  1
  2  3  1
  3  4  2
  3  5  1
  6  5  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 17 15  1
 17 18  1
 17 19  1
 17 20  1
  2 20  1
 20 21  1
 20 22  1
 23 12  1
  6 23  1
 23  9  1
M  END
> <Name>
Molecule553

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
555

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4070

> <KregionPAH_Count>
0

> <Molecular_Weight>
325.35692

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule555
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.9000    1.9500    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  3  0
    2.8608    1.3502    0.0000 O   0  5  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Cl  0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  2  7  1
  7  8  1
  8  9  1
M  CHG  2   2   1   3  -1
M  END
> <Name>
Molecule555

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
557

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4234

> <KregionPAH_Count>
0

> <Molecular_Weight>
172.05294

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
2

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule556
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
   -3.3560    1.3452    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  5  9  1
  9 10  2
  2 10  1
M  END
> <Name>
Molecule556

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
558

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
414

> <KregionPAH_Count>
0

> <Molecular_Weight>
133.15057

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule559
  MOLSOFT 08121118112D

 23 28  0  0  0  0  0  0  0  0999 V2000
    2.5926    0.0000    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  0
   -3.8972    5.2500    0.0000 C   0  0  0
   -2.5981    6.0000    0.0000 C   0  0  0
   -2.5981    7.5000    0.0000 C   0  0  0
   -1.2991    8.2500    0.0000 C   0  0  0
   -0.0001    7.5000    0.0000 C   0  0  0
    0.0000    6.0000    0.0000 C   0  0  0
   -1.2991    5.2500    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  1  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  6 15  1
 10 15  1
  7 16  1
 16 17  2
  4 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
  2 23  1
 18 23  1
M  END
> <Name>
Molecule559

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
561

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3415

> <KregionPAH_Count>
1

> <Molecular_Weight>
293.3612

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule562
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  3
    3.8916   -4.9570    0.0000 Br  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
M  END
> <Name>
Molecule562

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
564

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2996

> <KregionPAH_Count>
0

> <Molecular_Weight>
228.08579

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule565
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -6.0400   -0.7593    0.0000 O   0  5  0
   -4.9998   -1.3577    0.0000 N   0  3  0
   -4.9984   -2.5577    0.0000 O   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  7 15  1
 10 15  1
  8 16  2
  4 16  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule565

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
567

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3568

> <KregionPAH_Count>
0

> <Molecular_Weight>
211.21606

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule567
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8007    1.4864    0.0000 C   0  0  0
   -9.0971    0.7319    0.0000 C   0  0  0
   -9.0919   -0.7681    0.0000 C   0  0  0
   -7.7903   -1.5136    0.0000 C   0  0  0
   -6.4939   -0.7591    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  8 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
M  END
> <Name>
Molecule567

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
569

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3832

> <KregionPAH_Count>
0

> <Molecular_Weight>
265.3065

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule568
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
    5.3959   -1.2130    0.0000 O   0  5  0
    5.0302   -0.0701    0.0000 N   0  3  0
    5.8374    0.8178    0.0000 O   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  0
   -3.6811    0.3133    0.0000 C   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    1.1095   -0.5221    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
  4 18  1
 18 19  2
  7 19  1
 14 19  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule568

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
570

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2789

> <KregionPAH_Count>
0

> <Molecular_Weight>
247.24816

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule569
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
M  END
> <Name>
Molecule569

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
571

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1274

> <KregionPAH_Count>
0

> <Molecular_Weight>
128.25509

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule574
  MOLSOFT 08121118112D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.2393    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
M  END
> <Name>
Molecule574

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
576

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2255

> <KregionPAH_Count>
0

> <Molecular_Weight>
218.33458

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule576
  MOLSOFT 08121118112D

 34 34  0  0  0  0  0  0  0  0999 V2000
   17.9394   -1.3207    0.0000 C   0  0  0
   16.8989   -0.7228    0.0000 C   0  0  0
   15.6002   -1.4751    0.0000 C   0  0  0
   14.2989   -0.7273    0.0000 C   0  0  0
   13.0002   -1.4796    0.0000 C   0  0  0
   11.6990   -0.7319    0.0000 C   0  0  0
   10.4003   -1.4841    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  0
   -2.6109   -7.4996    0.0000 C   0  0  0
   -3.9117   -8.2482    0.0000 C   0  0  0
   -3.9148   -9.7490    0.0000 C   0  0  0
   -5.2156  -10.4976    0.0000 C   0  0  0
   -5.2187  -11.9984    0.0000 C   0  0  0
   -6.5195  -12.7469    0.0000 C   0  0  0
   -6.5226  -14.2478    0.0000 C   0  0  0
   -7.8234  -14.9963    0.0000 C   0  0  0
   -7.8259  -16.1963    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 13 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
 20 21  1
 21 22  2
 21 23  1
 23 24  1
 24 25  1
 25 26  1
 26 27  1
 27 28  1
 28 29  1
 29 30  1
 30 31  1
 31 32  1
 32 33  1
 33 34  1
M  END
> <Name>
Molecule576

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
578

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1138

> <KregionPAH_Count>
0

> <Molecular_Weight>
474.71559

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule577
  MOLSOFT 08121118112D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 O   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  3
   18.1999   -1.2000    0.0000 O   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.5393    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 15 14  1
 15 16  1
 15 17  1
 17 18  1
M  END
> <Name>
Molecule577

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
579

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
322

> <KregionPAH_Count>
0

> <Molecular_Weight>
250.33338

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule581
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -2.3548    0.7651    0.0000 O   0  0  0
   -0.7500   -1.0323    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  2  7  1
M  END
> <Name>
Molecule581

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
583

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2863

> <KregionPAH_Count>
0

> <Molecular_Weight>
100.07275

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule582
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 O   0  5  0
    2.5951   -3.0039    0.0000 N   0  3  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8934   -5.2570    0.0000 C   0  0  0
    5.1924   -6.0070    0.0000 C   0  0  0
    6.4915   -5.2571    0.0000 C   0  0  0
    6.4915   -3.7571    0.0000 C   0  0  0
    5.1925   -3.0070    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  2 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule582

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
584

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3715

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.2206

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule583
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.2535   -9.7611    0.0000 C   0  0  0
    1.5502   -8.7888    0.0000 C   0  0  0
    0.3565   -8.9122    0.0000 C   0  0  0
    1.0600   -9.8842    0.0000 C   0  0  0
    2.1626   -7.4186    0.0000 C   0  0  0
    1.2830   -6.2026    0.0000 N   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    3.0890   -4.7091    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 N   0  3  0
   -1.0432    3.3727    0.0000 O   0  0  0
    1.0350    3.3761    0.0000 O   0  5  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 11 15  2
 13 16  1
 16 17  2
 16 18  1
M  CHG  2  16   1  18  -1
M  END
> <Name>
Molecule583

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
586

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2594

> <KregionPAH_Count>
0

> <Molecular_Weight>
252.26644

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule587
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  3
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.5291   -1.3672    0.0000 Cl  0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -2.6061    2.9986    0.0000 C   0  0  0
   -3.6472    3.5953    0.0000 Cl  0  0  0
   -2.6100    4.1985    0.0000 Cl  0  0  0
   -1.5689    3.6022    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  8  5  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
  9 15  1
  8 16  1
 16 17  1
 16 18  1
 16 19  1
M  END
> <Name>
Molecule587

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
590

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
978

> <KregionPAH_Count>
0

> <Molecular_Weight>
354.48626

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule588
  MOLSOFT 08121118112D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.5159    3.9883    0.0000 C   0  0  0
    6.5292    5.1883    0.0000 S   0  0  0
    7.5753    5.7763    0.0000 O   0  0  0
    7.5616    4.5766    0.0000 O   0  0  0
    5.2377    5.9527    0.0000 N   0  0  0
    3.9294    5.2172    0.0000 C   0  0  0
    2.6375    5.9794    0.0000 C   0  0  0
    1.3315    5.2417    0.0000 C   0  0  0
    1.3173    3.7417    0.0000 C   0  0  0
    0.0120    3.0009    0.0000 N   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.6093    2.9796    0.0000 C   0  0  0
    3.9153    3.7173    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 12 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 11 24  1
 19 24  1
  9 25  1
 25 26  2
  6 26  1
M  END
> <Name>
Molecule588

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
1

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
591

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
12

> <KregionPAH_Count>
0

> <Molecular_Weight>
363.43288

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule589
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.3394    0.1503    0.0000 S   0  0  0
    1.3000    1.9500    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
M  END
> <Name>
Molecule589

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
592

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2098

> <KregionPAH_Count>
0

> <Molecular_Weight>
76.12085

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule590
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
  8  9  1
M  END
> <Name>
Molecule590

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
593

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2356

> <KregionPAH_Count>
0

> <Molecular_Weight>
142.58618

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule591
  MOLSOFT 08121118112D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -1.7849   -6.6994    0.0000 C   0  0  0
   -0.7488   -6.0941    0.0000 O   0  0  0
   -0.7554   -4.5938    0.0000 C   0  0  0
   -2.0621   -3.8179    0.0000 C   0  0  0
   -2.0621   -2.3275    0.0000 C   0  0  0
   -0.7554   -1.5721    0.0000 C   0  0  0
    0.5308   -2.3275    0.0000 C   0  0  0
    1.8375   -1.5721    0.0000 C   0  0  0
    1.8375    0.0000    0.0000 C   0  0  0
    3.1442    0.6533    0.0000 N   0  0  0
    4.1650    0.0225    0.0000 C   0  0  0
    3.1442    2.1642    0.0000 C   0  0  0
    1.8375    2.9400    0.0000 C   0  0  0
    0.5308    2.1642    0.0000 C   0  0  0
   -0.7554    2.9400    0.0000 C   0  0  0
   -2.0621    2.1642    0.0000 C   0  0  0
   -3.5117    2.6133    0.0000 O   0  0  0
   -4.3079    1.4700    0.0000 C   0  0  0
   -3.5117    0.2042    0.0000 O   0  0  0
   -2.0621    0.6533    0.0000 C   0  0  0
   -0.7554    0.0000    0.0000 C   0  0  0
    0.5308    0.6533    0.0000 C   0  0  0
    0.5308   -3.8179    0.0000 C   0  0  0
    1.8380   -4.5559    0.0000 O   0  0  0
    1.8505   -5.7558    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 10 12  1
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 16 20  2
 20 21  1
  6 21  1
 21 22  2
  9 22  1
 14 22  1
  7 23  2
  3 23  1
 23 24  1
 24 25  1
M  END
> <Name>
Molecule591

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
594

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1030

> <KregionPAH_Count>
0

> <Molecular_Weight>
337.36916

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule593
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
M  END
> <Name>
Molecule593

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
596

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2044

> <KregionPAH_Count>
0

> <Molecular_Weight>
183.20596

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule594
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
    3.9031    2.2508    0.0000 C   0  0  0
    5.2039    2.9994    0.0000 C   0  0  0
    5.2063    4.1994    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  4  8  1
  8  9  1
  9 10  2
M  END
> <Name>
Molecule594

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
597

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
472

> <KregionPAH_Count>
0

> <Molecular_Weight>
137.2221

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule595
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 Cl  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
M  END
> <Name>
Molecule595

> <AcidHalide_Count>
1

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
598

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2618

> <KregionPAH_Count>
0

> <Molecular_Weight>
147.38774

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
5

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule596
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -5.1933    2.7032    0.0000 C   0  0  0
   -5.1950    1.5032    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    5.1981   -1.4978    0.0000 O   0  0  0
    6.2364   -0.8963    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    2.6098    3.0009    0.0000 O   0  0  0
    3.6534    3.5933    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 10 13  2
 13 14  1
 14 15  1
 15 16  1
 14 17  2
  8 17  1
 17 18  1
 18 19  2
 18 20  1
  6 20  1
 20 21  2
  3 21  1
M  END
> <Name>
Molecule596

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
599

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1045

> <KregionPAH_Count>
0

> <Molecular_Weight>
286.27936

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule597
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
M  END
> <Name>
Molecule597

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
600

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1961

> <KregionPAH_Count>
0

> <Molecular_Weight>
121.13658

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule602
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  3  8  1
M  END
> <Name>
Molecule602

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
605

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
763

> <KregionPAH_Count>
0

> <Molecular_Weight>
114.1457

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule604
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.3918    3.8370    0.0000 O   0  5  0
    3.1918    3.8285    0.0000 N   0  3  0
    2.5849    4.8637    0.0000 O   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.0746    1.1530    0.0000 O   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 C   0  0  0
   -4.5534   -2.1111    0.0000 N   0  0  0
   -5.8573   -1.3680    0.0000 C   0  0  0
   -7.1533   -2.1249    0.0000 C   0  0  0
   -8.1959   -1.5307    0.0000 Cl  0  0  0
   -4.5485   -3.6119    0.0000 C   0  0  0
   -5.8453   -4.3674    0.0000 C   0  0  0
   -5.8414   -5.5674    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
  6 15  1
 15 16  1
  4 16  2
 11 17  1
 17 18  1
 18 19  1
 19 20  1
 17 21  1
 21 22  1
 22 23  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule604

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
607

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
382

> <KregionPAH_Count>
0

> <Molecular_Weight>
353.19995

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
2

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule607
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 S   0  0  0
   -2.5996    2.7004    0.0000 O   0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0
   -3.6383    2.0999    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  8 10  2
  8 11  1
M  END
> <Name>
Molecule607

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
610

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3092

> <KregionPAH_Count>
0

> <Molecular_Weight>
173.18968

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule609
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    7.5213  -10.3678    0.0000 C   0  0  0
    6.4833   -9.7656    0.0000 C   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
 10 16  1
M  END
> <Name>
Molecule609

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
612

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1713

> <KregionPAH_Count>
0

> <Molecular_Weight>
220.35045

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule611
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -6.4562    2.0690    0.0000 C   0  0  0
   -5.2576    2.0122    0.0000 C   0  0  0
   -4.5686    0.6789    0.0000 C   0  0  0
   -3.0694    0.6079    0.0000 C   0  0  0
   -2.4213    1.6178    0.0000 O   0  0  0
   -2.3805   -0.7254    0.0000 O   0  0  0
   -0.8800   -0.8100    0.0000 C   0  0  3
   -0.4600    0.6500    0.0000 C   0  0  0
    0.9600    1.4400    0.0000 C   0  0  3
    2.3100    0.9700    0.0000 O   0  0  0
    2.8400   -0.1500    0.0000 C   0  0  3
    3.7600   -1.0000    0.0000 C   0  0  0
    3.4800   -2.2300    0.0000 C   0  0  0
    4.3704   -3.0345    0.0000 C   0  0  0
    2.2900   -2.6000    0.0000 C   0  0  0
    2.0230   -3.7699    0.0000 O   0  0  0
    1.3700   -1.7500    0.0000 C   0  0  0
    1.6500   -0.5300    0.0000 C   0  0  3
    1.1640    0.5672    0.0000 C   0  0  0
    0.3600    0.0000    0.0000 C   0  0  3
   -0.2981   -1.0034    0.0000 C   0  0  0
    0.4500    2.8500    0.0000 C   0  0  3
   -0.4900    4.0300    0.0000 C   0  0  0
    0.9900    4.2600    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  4  6  1
  7  6  1
  7  8  1
  9  8  1
  9 10  1
 11 10  1
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
 15 17  1
 18 17  1
 11 18  1
 18 19  1
 18 20  1
  7 20  1
 20 21  1
 20 22  1
  9 22  1
 22 23  1
 23 24  1
 22 24  1
M  END
> <Name>
Molecule611

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
614

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4131

> <KregionPAH_Count>
0

> <Molecular_Weight>
332.39085

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule612
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.1059   -5.6350    0.0000 C   0  0  0
    4.8111   -4.6641    0.0000 C   0  0  0
    6.0045   -4.7897    0.0000 O   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  0
    4.9531   -1.9978    0.0000 O   0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    2.7343   -2.9815    0.0000 C   0  0  0
    1.6115   -3.9772    0.0000 C   0  0  0
    0.1606   -3.6178    0.0000 C   0  0  0
   -0.8791   -4.6991    0.0000 C   0  0  0
   -0.4625   -6.1401    0.0000 C   0  0  0
    0.9937   -6.4998    0.0000 C   0  0  0
    2.0333   -5.4186    0.0000 C   0  0  0
    4.2567    0.5852    0.0000 N   0  3  0
    5.3963    0.9614    0.0000 O   0  0  0
    3.3615    1.3842    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
  7 14  1
  4 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
  6 21  1
 21 22  2
 21 23  1
M  CHG  2  21   1  23  -1
M  END
> <Name>
Molecule612

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
615

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
437

> <KregionPAH_Count>
0

> <Molecular_Weight>
307.30012

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule613
  MOLSOFT 08121118112D

 36 40  0  0  0  0  0  0  0  0999 V2000
   -2.7135    4.0825    0.0000 C   0  0  0
   -2.7473    2.8830    0.0000 C   0  0  0
   -3.7756    2.2643    0.0000 C   0  0  0
   -2.7473    1.3906    0.0000 C   0  0  0
   -1.4245    0.6784    0.0000 C   0  0  0
    0.0000    1.3906    0.0000 C   0  0  3
    1.1532    0.6444    0.0000 C   0  0  0
    2.4760    1.3906    0.0000 C   0  0  0
    2.4760    2.8830    0.0000 C   0  0  3
    3.5033    2.2628    0.0000 C   0  0  0
    1.1532    3.5953    0.0000 C   0  0  0
    1.1532    5.1216    0.0000 C   0  0  0
    2.5099    5.8338    0.0000 C   0  0  0
    3.7988    5.0877    0.0000 C   0  0  3
    5.1216    5.7999    0.0000 C   0  0  3
    4.0984    6.4269    0.0000 C   0  0  0
    5.1555    7.2923    0.0000 C   0  0  0
    6.4783    8.0046    0.0000 C   0  0  3
    6.5085    9.2042    0.0000 O   0  0  0
    7.7672    7.2245    0.0000 C   0  0  3
    8.8125    7.8137    0.0000 O   0  0  0
    7.7672    5.7321    0.0000 C   0  0  3
    7.7157    4.5332    0.0000 C   0  0  0
    6.4104    5.0198    0.0000 C   0  0  3
    6.3765    3.5274    0.0000 C   0  0  0
    5.0537    2.8152    0.0000 C   0  0  0
    3.7649    3.5614    0.0000 C   0  0  3
    4.8160    4.1403    0.0000 C   0  0  0
    9.2257    5.9936    0.0000 C   0  0  0
    9.6592    7.1125    0.0000 O   0  0  0
    9.9784    5.0589    0.0000 O   0  0  0
    0.0000    2.8830    0.0000 C   0  0  3
   -1.4245    3.6292    0.0000 C   0  0  0
   -0.0581   -0.1088    0.0000 C   0  0  0
   -1.1185   -0.6707    0.0000 O   0  0  0
    0.9584   -0.7465    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  6  5  1
  6  7  1
  7  8  1
  9  8  1
  9 10  1
  9 11  1
 11 12  2
 12 13  1
 14 13  1
 14 15  1
 15 16  1
 15 17  1
 18 17  1
 18 19  1
 18 20  1
 20 21  1
 20 22  1
 22 23  1
 22 24  1
 15 24  1
 24 25  1
 25 26  1
 27 26  1
  9 27  1
 14 27  1
 27 28  1
 22 29  1
 29 30  2
 29 31  1
 32 11  1
  6 32  1
 32 33  1
  2 33  1
  6 34  1
 34 35  2
 34 36  1
M  END
> <Name>
Molecule613

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
616

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
849

> <KregionPAH_Count>
0

> <Molecular_Weight>
502.68263

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
13

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule614
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -5.1933    2.7032    0.0000 C   0  0  0
   -5.1950    1.5032    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    4.9360   -1.3500    0.0000 O   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    2.6015    2.7002    0.0000 O   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 10 12  2
 12 13  1
 13 14  1
 13 15  2
  8 15  1
 15 16  1
 16 17  2
 16 18  1
  6 18  1
 18 19  2
  3 19  1
M  END
> <Name>
Molecule614

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
617

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2664

> <KregionPAH_Count>
0

> <Molecular_Weight>
258.2262

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule616
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.0890   -4.7091    0.0000 N   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    1.4057   -5.9280    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 N   0  3  0
   -1.0432    3.3727    0.0000 O   0  0  0
    1.0350    3.3761    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
  6 10  2
  8 11  1
 11 12  2
 11 13  1
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule616

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
619

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1895

> <KregionPAH_Count>
0

> <Molecular_Weight>
182.13354

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule620
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  3  6  1
M  END
> <Name>
Molecule620

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
623

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2917

> <KregionPAH_Count>
0

> <Molecular_Weight>
87.12036

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule623
  MOLSOFT 08121118112D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
    0.0000    3.0008    0.0000 C   0  0  0
    1.2121    3.8625    0.0000 N   0  0  0
    0.7463    5.2884    0.0000 C   0  0  0
    1.6265    6.5039    0.0000 C   0  0  0
    3.1210    6.4614    0.0000 C   0  0  0
    3.9068    7.7391    0.0000 C   0  0  0
    3.1932    9.0585    0.0000 C   0  0  0
    1.6938    9.1002    0.0000 C   0  0  0
    0.9080    7.8226    0.0000 C   0  0  0
   -0.7537    5.2860    0.0000 C   0  0  0
   -1.2149    3.8587    0.0000 N   0  0  0
   -1.6377    6.4987    0.0000 C   0  0  0
   -1.1355    7.9069    0.0000 C   0  0  0
   -2.1078    9.0491    0.0000 C   0  0  0
   -3.5831    8.7781    0.0000 C   0  0  0
   -4.0862    7.3650    0.0000 C   0  0  0
   -3.1139    6.2228    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  5 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 12 19  2
 19 20  1
 10 20  1
 19 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 21 26  1
M  END
> <Name>
Molecule623

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
626

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2853

> <KregionPAH_Count>
0

> <Molecular_Weight>
342.39052

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule625
  MOLSOFT 08121118112D

 15 18  0  0  0  0  0  0  0  0999 V2000
    1.9800   -3.5800    0.0000 O   0  0  0
    2.5400   -2.1300    0.0000 C   0  0  3
    1.0100   -2.3700    0.0000 C   0  0  3
    0.0900   -1.1500    0.0000 C   0  0  0
   -1.4500   -1.4000    0.0000 C   0  0  0
   -2.4300   -0.2100    0.0000 C   0  0  0
   -1.8700    1.2000    0.0000 C   0  0  0
   -0.3200    1.4400    0.0000 C   0  0  0
    0.5700    0.2700    0.0000 C   0  0  0
    2.1200    0.5100    0.0000 C   0  0  0
    2.6800    1.9200    0.0000 C   0  0  0
    4.2100    2.1600    0.0000 C   0  0  0
    5.1800    0.9500    0.0000 C   0  0  0
    4.6300   -0.4300    0.0000 C   0  0  0
    3.1000   -0.6700    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  1  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 10 15  1
M  END
> <Name>
Molecule625

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
628

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1782

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.2286

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule626
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -2.1100    2.2400    0.0000 C   0  0  0
   -2.1100    1.2400    0.0000 C   0  0  3
   -3.3000    0.5600    0.0000 C   0  0  3
   -4.3379    1.1623    0.0000 O   0  0  0
   -3.3000   -0.8000    0.0000 C   0  0  0
   -2.1100   -1.4900    0.0000 C   0  0  0
   -0.9200   -0.8000    0.0000 C   0  0  0
    0.2500   -1.4900    0.0000 C   0  0  0
    1.4500   -0.8000    0.0000 C   0  0  0
    2.4887   -1.4009    0.0000 O   0  0  0
    1.4500    0.5600    0.0000 C   0  0  3
    1.4400    1.9200    0.0000 O   0  0  0
    0.2500    1.2400    0.0000 C   0  0  3
   -0.9200    0.5600    0.0000 C   0  0  3
   -1.9570   -0.0438    0.0000 C   0  0  0
    0.2968    1.5204    0.0000 C   0  0  3
   -1.1110    1.7169    0.0000 O   0  0  0
   -0.1511    2.8695    0.0000 C   0  0  3
    0.6058    4.1535    0.0000 C   0  0  0
    1.8058    4.1438    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 11  9  1
 11 12  1
 13 12  1
 11 13  1
 13 14  1
  2 14  1
 14  7  1
 14 15  1
 11 16  1
 16 17  1
 18 17  1
 16 18  1
 18 19  1
 19 20  1
M  END
> <Name>
Molecule626

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
629

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2776

> <KregionPAH_Count>
0

> <Molecular_Weight>
280.31629

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
2

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule627
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Br  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.4393    0.5997    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  7  9  1
  9 10  1
 10 11  1
 11 12  1
M  END
> <Name>
Molecule627

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
630

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2291

> <KregionPAH_Count>
0

> <Molecular_Weight>
303.93331

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule628
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    4.9350    0.3883    0.0000 O   0  0  0
    4.2400   -0.5900    0.0000 C   0  0  0
    4.8800   -2.0000    0.0000 C   0  0  0
    4.0000   -3.2600    0.0000 C   0  0  0
    2.4500   -3.1200    0.0000 C   0  0  0
    1.8000   -1.7200    0.0000 C   0  0  0
    0.2600   -1.5800    0.0000 O   0  0  0
   -0.3500   -0.1800    0.0000 C   0  0  0
   -1.9000    0.0000    0.0000 C   0  0  0
   -3.0300   -1.1000    0.0000 C   0  0  3
   -3.3300   -2.6100    0.0000 C   0  0  0
   -4.8600   -2.8000    0.0000 C   0  0  0
   -5.5100   -1.4000    0.0000 O   0  0  0
   -4.3800   -0.3300    0.0000 C   0  0  3
   -4.0800    1.1300    0.0000 O   0  0  0
   -2.5400    1.3200    0.0000 C   0  0  0
   -1.6600    2.6000    0.0000 C   0  0  0
   -0.1300    2.4500    0.0000 C   0  0  0
    0.5700    3.4247    0.0000 O   0  0  0
    0.5000    1.0500    0.0000 C   0  0  0
    2.0400    0.9300    0.0000 C   0  0  0
    2.7188    1.9196    0.0000 O   0  0  0
    2.7000   -0.4500    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
 10  9  1
 10 11  1
 11 12  2
 12 13  1
 14 13  1
 10 14  1
 14 15  1
 15 16  1
  9 16  1
 16 17  2
 17 18  1
 18 19  1
 18 20  2
  8 20  1
 20 21  1
 21 22  2
 21 23  1
  2 23  1
  6 23  2
M  END
> <Name>
Molecule628

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
631

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2788

> <KregionPAH_Count>
0

> <Molecular_Weight>
310.25769

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule629
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 N   0  3  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
M  CHG  1   2   1
M  END
> <Name>
Molecule629

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
632

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1573

> <KregionPAH_Count>
0

> <Molecular_Weight>
170.23038

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule630
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Br  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Br  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Br  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  2  9  1
  9 10  1
M  END
> <Name>
Molecule630

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
633

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3721

> <KregionPAH_Count>
0

> <Molecular_Weight>
330.79942

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule631
  MOLSOFT 08121118112D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -5.9598    1.3162    0.0000 C   0  0  0
   -4.9153    0.7255    0.0000 O   0  0  0
   -3.6217    1.4865    0.0000 C   0  0  0
   -3.6319    2.6865    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
   -0.9971   -3.0138    0.0000 O   0  0  0
   -2.0337   -3.6184    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -0.9982    3.0140    0.0000 C   0  0  0
   -2.2894    3.7835    0.0000 C   0  0  0
   -3.7138    3.3349    0.0000 O   0  0  0
   -4.5827    4.5609    0.0000 C   0  0  0
   -3.7016    5.7415    0.0000 O   0  0  0
   -2.2818    5.2785    0.0000 C   0  0  0
   -0.9835    6.0377    0.0000 C   0  0  0
   -0.9815    7.5382    0.0000 O   0  0  0
    0.0581    8.1376    0.0000 C   0  0  0
    0.3253    5.2653    0.0000 C   0  0  0
    0.3177    3.7703    0.0000 C   0  0  0
    1.6195    3.0233    0.0000 C   0  0  0
    1.6224    1.8233    0.0000 O   0  0  0
    2.9176    3.7765    0.0000 O   0  0  0
    3.9585    3.1793    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  7 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 10 14  1
 14 15  2
  5 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 17 21  1
 21 22  2
 22 23  1
 23 24  1
 22 25  1
 25 26  2
 16 26  1
 26 27  1
 27 28  2
 27 29  1
 29 30  1
M  END
> <Name>
Molecule631

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
634

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2672

> <KregionPAH_Count>
0

> <Molecular_Weight>
418.35091

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule633
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
   -1.5071    3.1728    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  2 19  1
 19 20  1
 15 20  1
 20 21  2
  4 21  1
 12 21  1
M  END
> <Name>
Molecule633

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
636

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
930

> <KregionPAH_Count>
1

> <Molecular_Weight>
266.33585

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule634
  MOLSOFT 08121118112D

  8  9  0  0  0  0  0  0  0  0999 V2000
    1.4439   -1.4074    0.0000 C   0  0  0
    1.1880    0.0000    0.0000 C   0  0  0
    0.0000    0.5483    0.0000 N   0  0  0
   -1.5536    0.0000    0.0000 C   0  0  0
   -1.3708   -1.4256    0.0000 C   0  0  0
    0.1097   -0.7859    0.0000 N   0  0  0
    0.3655    1.0418    0.0000 C   0  0  0
    0.0000    2.1385    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  1  6  1
  6  7  1
  7  8  1
  3  8  1
M  END
> <Name>
Molecule634

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
637

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3586

> <KregionPAH_Count>
0

> <Molecular_Weight>
112.17287

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule635
  MOLSOFT 08121118112D

 27 28  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0
   -1.3070    5.2502    0.0000 C   0  0  0
   -0.2688    5.8520    0.0000 O   0  0  0
   -2.6078    5.9988    0.0000 C   0  0  0
   -2.6109    7.4996    0.0000 C   0  0  0
   -1.5728    8.1014    0.0000 O   0  0  0
   -3.9118    8.2481    0.0000 C   0  0  0
   -3.9149    9.7490    0.0000 C   0  0  0
   -5.2157   10.4975    0.0000 C   0  0  0
   -5.2210   11.9975    0.0000 C   0  0  0
   -6.5226   12.7430    0.0000 C   0  0  0
   -7.8190   11.9885    0.0000 C   0  0  0
   -8.8603   12.5849    0.0000 O   0  0  0
   -7.8138   10.4885    0.0000 C   0  0  0
   -9.1094    9.7310    0.0000 O   0  0  0
   -9.1036    8.5310    0.0000 C   0  0  0
   -6.5122    9.7430    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 18 20  1
 20 21  1
 21 22  1
 20 23  2
 15 23  1
  5 24  2
 24 25  1
 25 26  2
  3 26  1
 26 27  1
M  END
> <Name>
Molecule635

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
638

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3603

> <KregionPAH_Count>
0

> <Molecular_Weight>
368.3799

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule636
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 N   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6486   -1.3517    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
 10 11  1
 11 12  2
  2 12  1
 12 13  1
M  END
> <Name>
Molecule636

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
639

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3842

> <KregionPAH_Count>
0

> <Molecular_Weight>
173.21443

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule637
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    1.0011   -2.8494    0.0000 Cl  0  0  0
    1.6500   -1.8400    0.0000 C   0  0  3
    2.8100   -1.6100    0.0000 C   0  0  0
    2.8100   -0.4300    0.0000 C   0  0  0
    1.7100   -0.1900    0.0000 C   0  0  3
    1.3000   -0.9000    0.0000 C   0  0  3
   -0.3200    0.0000    0.0000 C   0  0  3
   -1.0900   -0.9204    0.0000 Cl  0  0  0
   -2.2900   -0.8000    0.0000 C   0  0  0
   -1.8000    0.0000    0.0000 C   0  0  0
   -2.9233    0.4222    0.0000 Cl  0  0  0
    0.1000    0.7200    0.0000 C   0  0  3
    0.7968    1.6969    0.0000 Cl  0  0  0
   -0.1500    2.2900    0.0000 C   0  0  0
   -1.2382    2.7958    0.0000 Cl  0  0  0
    0.8084    3.0121    0.0000 Cl  0  0  0
   -2.6915   -1.9308    0.0000 Cl  0  0  0
  2  1  1
  2  3  1
  3  4  2
  5  4  1
  5  6  1
  2  6  1
  6  7  1
  7  8  1
  7  9  1
  9 10  2
 10 11  1
 12 10  1
  5 12  1
 12 13  1
 12 14  1
  7 14  1
 14 15  1
 14 16  1
  9 17  1
M  END
> <Name>
Molecule637

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
640

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3525

> <KregionPAH_Count>
0

> <Molecular_Weight>
373.31769

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
17

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule640
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
M  END
> <Name>
Molecule640

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
643

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4163

> <KregionPAH_Count>
0

> <Molecular_Weight>
76.09442

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule643
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
M  END
> <Name>
Molecule643

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
646

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2436

> <KregionPAH_Count>
0

> <Molecular_Weight>
128.16898

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule645
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
    2.5972    1.5031    0.0000 N   0  3  0
    2.5955    2.7031    0.0000 O   0  0  0
    3.6375    0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
  3 11  1
 11 12  2
 11 13  1
M  CHG  4   8   1  10  -1  11   1  13  -1
M  END
> <Name>
Molecule645

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
648

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3524

> <KregionPAH_Count>
0

> <Molecular_Weight>
183.1216

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule646
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Cl  0  0  0
    0.2609    1.3502    0.0000 Cl  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  5  7  1
M  END
> <Name>
Molecule646

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
649

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
992

> <KregionPAH_Count>
0

> <Molecular_Weight>
142.96866

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
5

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule647
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.0505   -1.2490    0.0000 Cl  0  0  0
    4.8506   -1.2602    0.0000 C   0  0  0
    4.2606   -2.3052    0.0000 Cl  0  0  0
    5.4604   -2.2937    0.0000 Cl  0  0  0
    4.0872    0.0320    0.0000 S   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.0825    2.3453    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.0907   -2.3426    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
  6 15  1
 15 16  2
M  END
> <Name>
Molecule647

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
650

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2680

> <KregionPAH_Count>
0

> <Molecular_Weight>
296.55756

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule648
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    5.1887   -7.2113    0.0000 C   0  0  0
    5.1901   -6.0113    0.0000 N   0  0  0
    6.2302   -5.4128    0.0000 C   0  0  0
    3.8917   -5.2586    0.0000 C   0  0  0
    3.8934   -3.7577    0.0000 C   0  0  0
    2.5949   -3.0050    0.0000 O   0  0  0
    2.5966   -1.5042    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8990   -0.7582    0.0000 C   0  0  0
    3.9042    0.7419    0.0000 C   0  0  0
    5.2058    1.4875    0.0000 C   0  0  0
    6.5023    0.7331    0.0000 C   0  0  0
    6.4972   -0.7669    0.0000 C   0  0  0
    5.1956   -1.5125    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
  7 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
M  END
> <Name>
Molecule648

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
102

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
651

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
255.35474

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule650
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.2948    5.8505    0.0000 C   0  0  0
    1.3293    5.2425    0.0000 C   0  0  0
    2.3730    5.8348    0.0000 O   0  0  0
    1.3173    3.7417    0.0000 O   0  0  0
    0.0120    3.0009    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  7 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  6 19  1
 14 19  1
M  END
> <Name>
Molecule650

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
653

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
329

> <KregionPAH_Count>
0

> <Molecular_Weight>
250.29186

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule652
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -6.5025   -0.7576    0.0000 C   0  0  0
   -7.5426   -1.3561    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  1
M  END
> <Name>
Molecule652

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
655

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3877

> <KregionPAH_Count>
0

> <Molecular_Weight>
255.31498

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule654
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  6  8  1
  8  9  1
  8 10  2
  2 10  1
 10 11  1
M  END
> <Name>
Molecule654

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
657

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2630

> <KregionPAH_Count>
0

> <Molecular_Weight>
231.89148

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule656
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.6003   -1.4978    0.0000 N   0  0  0
   -3.8990   -0.7455    0.0000 N   0  0  0
   -5.2003   -1.4932    0.0000 C   0  0  0
   -6.4994   -0.7433    0.0000 C   0  0  0
   -7.7985   -1.4932    0.0000 C   0  0  0
   -7.7985   -2.9932    0.0000 C   0  0  0
   -6.4995   -3.7433    0.0000 C   0  0  0
   -5.2004   -2.9933    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
  7 16  2
  2 16  1
 16 17  1
M  END
> <Name>
Molecule656

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
659

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1799

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.27706

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule658
  MOLSOFT 08121118112D

  3  2  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.3394    0.1503    0.0000 N   0  0  0
  1  2  1
  2  3  1
M  END
> <Name>
Molecule658

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
661

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3687

> <KregionPAH_Count>
0

> <Molecular_Weight>
45.08368

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule659
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
M  END
> <Name>
Molecule659

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
662

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2398

> <KregionPAH_Count>
0

> <Molecular_Weight>
80.51349

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule660
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.3393    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
M  END
> <Name>
Molecule660

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
663

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3641

> <KregionPAH_Count>
0

> <Molecular_Weight>
186.33424

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule661
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
   -4.1271    1.7806    0.0000 O   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.9834   -0.8405    0.0000 O   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  2 16  1
 16 17  1
  5 17  1
 17 18  2
  8 18  1
 13 18  1
M  END
> <Name>
Molecule661

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
664

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1826

> <KregionPAH_Count>
0

> <Molecular_Weight>
232.23352

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule663
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  2  9  1
  9 10  1
M  END
> <Name>
Molecule663

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
666

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2434

> <KregionPAH_Count>
0

> <Molecular_Weight>
196.46166

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule664
  MOLSOFT 08121118112D

 24 29  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0
   -5.1962   -1.5000    0.0000 C   0  0  0
   -6.4952   -0.7500    0.0000 C   0  0  0
   -6.4952    0.7500    0.0000 C   0  0  0
   -7.7942    1.5000    0.0000 C   0  0  0
   -7.7942    3.0000    0.0000 C   0  0  0
   -6.4952    3.7500    0.0000 C   0  0  0
   -5.1962    3.0000    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  0
   -3.8971    5.2500    0.0000 C   0  0  0
   -2.5981    6.0000    0.0000 C   0  0  0
   -1.2991    5.2500    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -5.1962    1.5000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 16 21  1
 21 22  2
  4 22  1
 22 23  1
  8 23  1
 23 24  2
 11 24  1
 15 24  1
M  END
> <Name>
Molecule664

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
667

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3402

> <KregionPAH_Count>
1

> <Molecular_Weight>
302.36796

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
7

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule665
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  7  9  1
M  END
> <Name>
Molecule665

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
668

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
576

> <KregionPAH_Count>
0

> <Molecular_Weight>
129.24316

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule666
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -6.2101    2.0235    0.0000 C   0  0  0
   -6.2811    0.8256    0.0000 O   0  0  0
   -5.0292    0.0000    0.0000 C   0  0  0
   -5.0292   -1.5806    0.0000 C   0  0  0
   -3.7072   -2.3278    0.0000 C   0  0  0
   -2.4140   -1.5806    0.0000 C   0  0  0
   -1.0921   -2.3278    0.0000 C   0  0  0
   -1.0744   -3.5277    0.0000 O   0  0  0
    0.1437   -1.5806    0.0000 C   0  0  0
    1.4657   -2.3278    0.0000 C   0  0  0
    1.4602   -3.5278    0.0000 O   0  0  0
    2.8164   -1.5806    0.0000 C   0  0  0
    4.1120   -2.3359    0.0000 O   0  0  0
    5.1542   -1.7410    0.0000 C   0  0  0
    2.7876    0.0000    0.0000 C   0  0  0
    1.4657    0.6322    0.0000 C   0  0  0
    1.4657    2.1266    0.0000 C   0  0  0
    0.1437    2.8738    0.0000 C   0  0  0
   -1.0921    2.1266    0.0000 N   0  0  0
   -1.0921    0.6322    0.0000 C   0  0  0
   -2.4140    0.0000    0.0000 C   0  0  0
   -3.7072    0.6322    0.0000 C   0  0  0
    0.1437    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  1
 13 14  1
 12 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  1
  6 21  1
 21 22  2
  3 22  1
 20 23  2
  9 23  1
 16 23  1
M  END
> <Name>
Molecule666

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
669

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1597

> <KregionPAH_Count>
0

> <Molecular_Weight>
307.30011

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule667
  MOLSOFT 08121118112D

  6  6  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 N   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 N   0  0  0
    0.0000    1.2760    0.0000 N   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  2  6  1
M  END
> <Name>
Molecule667

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
670

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4298

> <KregionPAH_Count>
0

> <Molecular_Weight>
84.07996

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule668
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  3
    9.0999    1.9500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  2
 10  8  1
 10 11  1
 10 12  1
M  END
> <Name>
Molecule668

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
671

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2740

> <KregionPAH_Count>
0

> <Molecular_Weight>
238.07907

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule670
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.0432    3.5993    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  6  9  2
  9 10  1
 10 11  2
  4 11  1
 10 12  1
 12 13  2
 12 14  1
M  CHG  4   1  -1   2   1  12   1  14  -1
M  END
> <Name>
Molecule670

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
673

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
327

> <KregionPAH_Count>
0

> <Molecular_Weight>
216.5786

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule671
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    8.8387   -0.8872    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
M  END
> <Name>
Molecule671

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
675

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3183

> <KregionPAH_Count>
0

> <Molecular_Weight>
193.2423

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule672
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0024   -3.9168    0.0000 C   0  0  0
   -1.0542   -3.3479    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
   -1.0744    2.3697    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  4  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
  3 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 12 21  1
 16 21  1
M  END
> <Name>
Molecule672

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
676

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2323

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.36762

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule674
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
M  END
> <Name>
Molecule674

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
678

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
910

> <KregionPAH_Count>
0

> <Molecular_Weight>
142.19555

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule675
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 S   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
    4.9391    1.3502    0.0000 O   0  0  0
    3.9000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  5  7  2
  5  8  1
M  END
> <Name>
Molecule675

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
679

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3308

> <KregionPAH_Count>
0

> <Molecular_Weight>
138.1854

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule676
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -1.0744    2.3697    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 13 18  1
 18 19  2
  2 19  1
 10 19  1
M  END
> <Name>
Molecule676

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
680

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3235

> <KregionPAH_Count>
1

> <Molecular_Weight>
242.31446

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule677
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -3.5800    0.0000 O   0  0  0
    0.0000   -2.3800    0.0000 C   0  0  0
    1.2300   -1.6800    0.0000 C   0  0  0
    2.4600   -2.3800    0.0000 C   0  0  0
    3.7000   -1.6800    0.0000 C   0  0  0
    3.7000   -0.2700    0.0000 C   0  0  0
    5.0100    0.4400    0.0000 C   0  0  0
    5.0100    1.9500    0.0000 C   0  0  0
    3.7200    2.7000    0.0000 C   0  0  0
    2.4200    1.9500    0.0000 C   0  0  0
    2.4600    0.4200    0.0000 C   0  0  0
    1.2300   -0.2700    0.0000 C   0  0  0
   -1.2300   -0.2700    0.0000 C   0  0  0
   -1.2300   -1.6800    0.0000 C   0  0  0
   -2.4600   -2.3800    0.0000 C   0  0  0
   -3.7000   -1.6800    0.0000 C   0  0  0
   -3.7000   -0.2700    0.0000 C   0  0  0
   -5.0400    0.4600    0.0000 C   0  0  0
   -5.0100    1.9700    0.0000 C   0  0  0
   -3.7200    2.7000    0.0000 C   0  0  0
   -2.4200    1.9300    0.0000 C   0  0  0
   -2.4600    0.4200    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  6 11  1
 11 12  2
  3 12  1
 12 13  1
 13 14  2
  2 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 13 22  1
 17 22  1
M  END
> <Name>
Molecule677

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
681

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1642

> <KregionPAH_Count>
0

> <Molecular_Weight>
280.31937

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule679
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    4.9360   -1.3500    0.0000 N   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  3  0
   -1.2989   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -4.9360   -1.3500    0.0000 N   0  0  0
    0.0046   -3.0009    0.0000 C   0  0  0
   -1.2891   -3.7598    0.0000 C   0  0  0
   -1.2788   -5.2598    0.0000 C   0  0  0
    0.0254   -6.0008    0.0000 C   0  0  0
    1.3192   -5.2419    0.0000 C   0  0  0
    1.3089   -3.7420    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  2
 10 11  1
 10 12  1
 12 13  2
  6 13  1
 13 14  1
 14 15  2
  4 15  1
 15 16  1
 16 17  2
  2 17  1
 17 18  1
 14 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 19 24  1
M  CHG  1  14   1
M  END
> <Name>
Molecule679

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
683

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4015

> <KregionPAH_Count>
0

> <Molecular_Weight>
315.39166

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule680
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.6443    7.1832    0.0000 C   0  0  0
    2.6346    5.9832    0.0000 N   0  0  0
    3.6692    5.3752    0.0000 C   0  0  0
    1.3293    5.2425    0.0000 C   0  0  0
    1.3173    3.7417    0.0000 C   0  0  0
    0.0120    3.0009    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 S   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 Cl  0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 18 20  1
 20 21  2
  7 21  1
 15 21  1
M  END
> <Name>
Molecule680

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
362

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
684

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
318.86416

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule681
  MOLSOFT 08121118112D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.9370   -1.3583    0.0000 C   0  0  0
    3.8990   -0.7562    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5944   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 C   0  0  0
   -2.5951    3.0039    0.0000 O   0  0  0
   -3.8933    3.7570    0.0000 C   0  0  0
   -3.8916    4.9570    0.0000 O   0  0  0
   -4.9336    3.1588    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -3.6375   -0.9049    0.0000 O   0  0  0
   -2.5951   -3.0039    0.0000 O   0  0  0
   -3.8933   -3.7570    0.0000 C   0  0  0
   -3.8916   -4.9570    0.0000 C   0  0  0
   -4.9336   -3.1588    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -3.0008    0.0000 C   0  0  0
   -1.3002   -3.7488    0.0000 C   0  0  0
   -1.3026   -5.2488    0.0000 C   0  0  0
   -0.0047   -6.0009    0.0000 C   0  0  0
    1.2955   -5.2529    0.0000 C   0  0  0
    2.3338   -5.8546    0.0000 Cl  0  0  0
    1.2979   -3.7529    0.0000 C   0  0  0
    2.3381   -3.1546    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
  9 15  2
 15 16  1
 16 17  2
 16 18  1
 18 19  1
 19 20  1
 19 21  1
 22 15  1
 22  5  1
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 27 28  1
 27 29  2
 23 29  1
 29 30  1
M  END
> <Name>
Molecule681

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
685

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3260

> <KregionPAH_Count>
0

> <Molecular_Weight>
457.30448

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule682
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -1.0744    2.3697    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -1.0542   -3.3479    0.0000 C   0  0  0
    0.0024   -3.9168    0.0000 Br  0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  1
  9 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 15 20  1
 20 21  2
  2 21  1
 12 21  1
M  END
> <Name>
Molecule682

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
686

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1824

> <KregionPAH_Count>
0

> <Molecular_Weight>
335.2371

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule684
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -5.7602    0.2253    0.0000 O   0  5  0
   -4.7022    0.7916    0.0000 N   0  3  0
   -4.6640    1.9910    0.0000 O   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
  7 16  1
 16 17  2
  4 17  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule684

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
688

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2730

> <KregionPAH_Count>
1

> <Molecular_Weight>
223.22676

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule685
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -2.5030   -2.5190    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    2.4694   -2.5190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    4.7737   -1.2093    0.0000 N   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 N   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  2  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  1
 12 14  2
 14 15  1
 15 16  2
  6 16  1
  9 16  1
M  END
> <Name>
Molecule685

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
689

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
525

> <KregionPAH_Count>
0

> <Molecular_Weight>
212.25047

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule686
  MOLSOFT 08121118112D

 34 36  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 F   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 F   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0031   -3.0008    0.0000 C   0  0  0
   -1.0351   -3.6026    0.0000 O   0  0  0
    1.3039   -3.7494    0.0000 N   0  0  0
    1.3070   -5.2502    0.0000 C   0  0  0
    0.2688   -5.8520    0.0000 O   0  0  0
    2.6078   -5.9988    0.0000 N   0  0  0
    2.6109   -7.4996    0.0000 C   0  0  0
    3.9100   -8.2497    0.0000 C   0  0  0
    3.9100   -9.7497    0.0000 C   0  0  0
    4.9492  -10.3496    0.0000 Cl  0  0  0
    2.6110  -10.4997    0.0000 C   0  0  0
    2.6079  -12.0005    0.0000 O   0  0  0
    1.3071  -12.7491    0.0000 C   0  0  0
    0.0106  -11.9947    0.0000 N   0  0  0
   -1.2910  -12.7402    0.0000 C   0  0  0
   -1.2962  -14.2402    0.0000 C   0  0  0
    0.0003  -14.9947    0.0000 C   0  0  0
    1.3019  -14.2491    0.0000 C   0  0  0
    2.3390  -14.8527    0.0000 Cl  0  0  0
   -2.5985  -14.9862    0.0000 C   0  0  0
   -3.6360  -14.3833    0.0000 F   0  0  0
   -2.6022  -16.1862    0.0000 F   0  0  0
   -3.6395  -15.5831    0.0000 F   0  0  0
    1.3119   -9.7497    0.0000 C   0  0  0
    0.2727  -10.3497    0.0000 Cl  0  0  0
    1.3119   -8.2497    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  1
 17 19  2
 19 20  1
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 21 26  1
 26 27  1
 24 28  1
 28 29  1
 28 30  1
 28 31  1
 19 32  1
 32 33  1
 32 34  2
 15 34  1
M  END
> <Name>
Molecule686

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
690

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1544

> <KregionPAH_Count>
0

> <Molecular_Weight>
540.65477

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule687
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
  -18.6802   -0.5454    0.0000 C   0  0  0
  -17.6419   -1.1470    0.0000 C   0  0  0
  -16.3405   -0.3993    0.0000 C   0  0  0
  -15.0419   -1.1517    0.0000 C   0  0  0
  -13.7406   -0.4040    0.0000 C   0  0  0
  -12.4419   -1.1564    0.0000 C   0  0  0
  -11.1406   -0.4088    0.0000 C   0  0  0
   -9.8420   -1.1611    0.0000 C   0  0  0
   -8.5406   -0.4135    0.0000 C   0  0  0
   -7.2420   -1.1658    0.0000 C   0  0  0
   -5.9406   -0.4182    0.0000 C   0  0  0
   -4.6420   -1.1706    0.0000 C   0  0  0
   -3.3407   -0.4229    0.0000 O   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 15 14  1
 15 16  1
 16 17  1
 15 17  1
M  END
> <Name>
Molecule687

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
691

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2808

> <KregionPAH_Count>
0

> <Molecular_Weight>
242.3975

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule689
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
    0.7766    2.9348    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 13 18  1
 18 19  2
  2 19  1
 10 19  1
M  END
> <Name>
Molecule689

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
693

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2923

> <KregionPAH_Count>
0

> <Molecular_Weight>
242.31446

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule690
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 S   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -2.6004   -2.9949    0.0000 C   0  0  0
   -3.9021   -3.7405    0.0000 C   0  0  0
   -4.9392   -3.1369    0.0000 Cl  0  0  0
   -3.9072   -5.2404    0.0000 C   0  0  0
   -2.6108   -5.9949    0.0000 C   0  0  0
   -2.6149   -7.1949    0.0000 Cl  0  0  0
   -1.3092   -5.2494    0.0000 C   0  0  0
   -0.2720   -5.8530    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  2  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  1
 14 16  2
 16 17  1
 17 18  1
 17 19  2
 12 19  1
 19 20  1
M  END
> <Name>
Molecule690

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
694

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2284

> <KregionPAH_Count>
0

> <Molecular_Weight>
372.05124

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule691
  MOLSOFT 08121118112D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6384   -0.9011    0.0000 C   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    2.5984   -2.7004    0.0000 C   0  0  0
    3.6377   -2.1009    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
   -2.5987   -1.5004    0.0000 C   0  0  0
   -2.5964   -3.0004    0.0000 C   0  0  0
   -3.8943   -3.7525    0.0000 C   0  0  0
   -3.8924   -4.9525    0.0000 O   0  0  0
   -5.1945   -3.0046    0.0000 C   0  0  0
   -5.1969   -1.5046    0.0000 C   0  0  0
   -3.8990   -0.7525    0.0000 C   0  0  0
   -3.9010    0.4475    0.0000 O   0  0  0
   -6.4978   -0.7562    0.0000 C   0  0  0
   -7.5365   -1.3572    0.0000 C   0  0  0
   -6.4994    0.4438    0.0000 C   0  0  0
   -7.5377   -0.1574    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
  5 11  1
 11 12  2
 10 13  1
 13 14  2
 14 15  1
 15 16  2
 15 17  1
 17 18  2
 18 19  1
 13 19  1
 19 20  2
 18 21  1
 21 22  1
 21 23  1
 21 24  1
M  END
> <Name>
Molecule691

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
695

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3137

> <KregionPAH_Count>
0

> <Molecular_Weight>
326.38627

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule692
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.8969    0.4545    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    4.9395   -1.3433    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
M  END
> <Name>
Molecule692

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
696

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2847

> <KregionPAH_Count>
0

> <Molecular_Weight>
170.59298

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule695
  MOLSOFT 08121118112D

 38 42  0  0  0  0  0  0  0  0999 V2000
    4.3122    3.0925    0.0000 C   0  0  0
    3.2722    2.4940    0.0000 O   0  0  0
    3.2691    0.9935    0.0000 C   0  0  0
    4.5671    0.2243    0.0000 C   0  0  0
    4.5671   -1.2660    0.0000 C   0  0  0
    3.2691   -2.0191    0.0000 C   0  0  0
    1.9711   -1.2660    0.0000 C   0  0  0
    0.6891   -2.0191    0.0000 C   0  0  0
    0.6923   -3.2191    0.0000 O   0  0  0
   -0.6089   -1.2660    0.0000 C   0  0  0
   -1.9070   -2.0191    0.0000 C   0  0  0
   -1.9070   -3.2191    0.0000 O   0  0  0
   -3.2050   -1.2660    0.0000 C   0  0  0
   -4.5030   -2.0191    0.0000 C   0  0  0
   -5.8010   -1.2660    0.0000 C   0  0  3
   -6.8245   -0.6395    0.0000 O   0  0  0
   -5.8010    0.2243    0.0000 C   0  0  0
   -4.5030    0.9935    0.0000 C   0  0  3
   -4.5061    2.4940    0.0000 O   0  0  0
   -5.8069    3.2426    0.0000 C   0  0  3
   -5.8122    4.7426    0.0000 C   0  0  0
   -7.1138    5.4881    0.0000 C   0  0  3
   -7.1180    6.6881    0.0000 N   0  0  0
   -8.4102    4.7336    0.0000 C   0  0  3
   -9.4515    5.3300    0.0000 O   0  0  0
   -8.4050    3.2336    0.0000 C   0  0  3
   -9.4422    2.6300    0.0000 C   0  0  0
   -7.1034    2.4881    0.0000 O   0  0  0
   -3.2050    0.2243    0.0000 C   0  0  0
   -1.9070    0.9935    0.0000 C   0  0  0
   -1.9070    2.1935    0.0000 O   0  0  0
   -0.6089    0.2243    0.0000 C   0  0  0
    0.6891    0.9935    0.0000 C   0  0  0
    0.6923    2.1935    0.0000 O   0  0  0
    1.9711    0.2243    0.0000 C   0  0  0
   -5.7660   -2.7459    0.0000 C   0  0  0
   -4.7277   -3.3475    0.0000 O   0  0  0
   -6.8060   -3.3447    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  1
 15 14  1
 15 16  1
 15 17  1
 18 17  1
 18 19  1
 20 19  1
 20 21  1
 22 21  1
 22 23  1
 22 24  1
 24 25  1
 24 26  1
 26 27  1
 26 28  1
 20 28  1
 18 29  1
 13 29  2
 29 30  1
 30 31  1
 30 32  2
 10 32  1
 32 33  1
 33 34  2
 33 35  1
  3 35  1
  7 35  2
 15 36  1
 36 37  2
 36 38  1
M  END
> <Name>
Molecule695

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
699

> <Kazius>
1

> <KaziusExpAmes>
1
1

> <KaziusIndex>
4210
4220

> <KregionPAH_Count>
0

> <Molecular_Weight>
527.51985

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule696
  MOLSOFT 08121118112D

 15 18  0  0  0  0  0  0  0  0999 V2000
    1.9800   -3.5800    0.0000 N   0  0  0
    2.5400   -2.1300    0.0000 C   0  0  3
    1.0100   -2.3700    0.0000 C   0  0  3
    0.0900   -1.1500    0.0000 C   0  0  0
   -1.4500   -1.4000    0.0000 C   0  0  0
   -2.4300   -0.2100    0.0000 C   0  0  0
   -1.8700    1.2000    0.0000 C   0  0  0
   -0.3200    1.4400    0.0000 C   0  0  0
    0.5700    0.2700    0.0000 C   0  0  0
    2.1200    0.5100    0.0000 C   0  0  0
    2.6800    1.9200    0.0000 C   0  0  0
    4.2100    2.1600    0.0000 C   0  0  0
    5.1800    0.9500    0.0000 C   0  0  0
    4.6300   -0.4300    0.0000 C   0  0  0
    3.1000   -0.6700    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  1  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 10 15  1
M  END
> <Name>
Molecule696

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
700

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3354

> <KregionPAH_Count>
0

> <Molecular_Weight>
193.24384

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule697
  MOLSOFT 08121118112D

 21 26  0  0  0  0  0  0  0  0999 V2000
    3.2889   -2.9638    0.0000 O   0  0  0
    1.8032   -3.1233    0.0000 C   0  0  3
    2.4133   -1.7530    0.0000 C   0  0  3
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.5981    1.5000    0.0000 C   0  0  0
    2.5981    3.0000    0.0000 C   0  0  0
    1.2990    3.7500    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5085   -1.7165    0.0000 C   0  0  0
   -3.8789   -1.1059    0.0000 C   0  0  0
   -5.0924   -1.9876    0.0000 C   0  0  0
   -4.9356   -3.4794    0.0000 C   0  0  0
   -3.5653   -4.0895    0.0000 C   0  0  0
   -2.3518   -3.2083    0.0000 C   0  0  0
   -0.9815   -3.8184    0.0000 C   0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  1  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 13 18  1
 18 19  2
 19 20  1
  2 20  1
 20 21  2
  4 21  1
 12 21  1
M  END
> <Name>
Molecule697

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
701

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2405

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.30867

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule699
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.8509   -5.8560    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  3
    4.9292   -5.8600    0.0000 Br  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
M  END
> <Name>
Molecule699

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
703

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
993

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.55744

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule701
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    4.7058    1.3058    0.0000 O   0  5  0
    3.6912    1.9466    0.0000 N   0  3  0
    3.7392    3.1456    0.0000 O   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 11 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  4 21  1
 20 22  1
  6 22  1
 22 23  2
  9 23  1
 17 23  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule701

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
705

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
619

> <KregionPAH_Count>
1

> <Molecular_Weight>
297.30683

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule702
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.8912   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  3
    4.5303   -2.5258    0.0000 C   0  0  0
    5.2778   -3.8262    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  2  4  1
  2  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
M  END
> <Name>
Molecule702

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
706

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2606

> <KregionPAH_Count>
0

> <Molecular_Weight>
177.19984

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule706
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6124   -3.0846    0.0000 N   0  0  0
    4.7069   -3.4645    0.0000 C   0  0  0
    4.9942   -4.9033    0.0000 N   0  0  0
    6.3592   -5.3723    0.0000 C   0  0  0
    7.4702   -4.4140    0.0000 N   0  0  0
    7.1772   -2.9918    0.0000 C   0  0  0
    5.8122   -2.5228    0.0000 C   0  0  0
    5.8422   -1.0813    0.0000 N   0  0  0
    7.1989   -0.6541    0.0000 C   0  0  0
    8.0396   -1.8364    0.0000 N   0  0  0
    9.4860   -1.8519    0.0000 C   0  0  0
   10.2247   -0.6054    0.0000 C   0  0  3
    9.6566    0.4043    0.0000 O   0  0  0
   11.6736   -0.6209    0.0000 C   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
  6 10  1
 10 11  1
 12 11  1
 12 13  1
 12 14  1
 14 16  1
 15 16  2
 15 17  2
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule706

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1
1

> <HansenIndex>
710
5545

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3180

> <KregionPAH_Count>
0

> <Molecular_Weight>
234.218

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule707
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.2387    0.8917    0.0000 Cl  0  0  0
   -2.6061    2.9986    0.0000 C   0  0  0
   -3.9082    3.7448    0.0000 C   0  0  0
   -3.9127    4.9448    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  9 12  1
 12 13  1
 13 14  1
 14 15  1
 12 16  1
 16 17  1
 17 18  1
M  END
> <Name>
Molecule707

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
711

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3179

> <KregionPAH_Count>
0

> <Molecular_Weight>
292.1584

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
2

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule709
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0031   -3.0008    0.0000 N   0  3  0
    1.0432   -3.5993    0.0000 O   0  0  0
   -1.0351   -3.6026    0.0000 O   0  5  0
   -2.6003   -1.4978    0.0000 N   0  3  0
   -3.6387   -0.8963    0.0000 O   0  0  0
   -2.6024   -2.6978    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
  6 11  1
 11 12  2
 11 13  1
M  CHG  4   8   1  10  -1  11   1  13  -1
M  END
> <Name>
Molecule709

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
713

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2162

> <KregionPAH_Count>
0

> <Molecular_Weight>
182.13354

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule711
  MOLSOFT 08121118112D

 30 30  0  0  0  0  0  0  0  0999 V2000
    7.7798  -11.7187    0.0000 C   0  0  0
    7.7815  -10.5187    0.0000 C   0  0  0
    6.4833   -9.7656    0.0000 C   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 N   0  0  0
    6.4920   -5.2654    0.0000 C   0  0  0
    7.7894   -6.0199    0.0000 C   0  0  0
    9.0920   -5.2745    0.0000 C   0  0  0
   10.3893   -6.0290    0.0000 O   0  0  0
   11.4308   -5.4329    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    2.8509   -5.8560    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  3
    5.1929   -3.0062    0.0000 C   0  0  0
    5.1933   -1.5053    0.0000 C   0  0  0
    6.4928   -0.7545    0.0000 C   0  0  0
    6.4932    0.4455    0.0000 O   0  0  0
    7.5321   -1.3545    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
  6 12  1
 12 13  2
 14 12  1
 14 15  1
 15 16  1
 16 17  1
 17 18  2
 17 19  1
 14 20  1
 20 21  1
 21 22  2
 21 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 26 28  1
 28 29  1
 28 30  2
 23 30  1
M  END
> <Name>
Molecule711

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
715

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
457

> <KregionPAH_Count>
0

> <Molecular_Weight>
461.3793

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule714
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
    2.3208   -3.5937    0.0000 C   0  0  0
    1.2857   -2.9865    0.0000 O   0  0  0
    1.2953   -1.4862    0.0000 C   0  0  0
    2.6043   -0.7090    0.0000 C   0  0  0
    4.0359   -1.2135    0.0000 C   0  0  0
    4.9222    0.0000    0.0000 C   0  0  0
    4.0359    1.2135    0.0000 O   0  0  0
    2.6043    0.7226    0.0000 C   0  0  0
    1.2953    1.4998    0.0000 N   0  0  0
    0.0000    0.7226    0.0000 C   0  0  0
   -1.2953    1.4998    0.0000 C   0  0  0
   -1.2925    2.6998    0.0000 O   0  0  0
   -2.6043    0.7226    0.0000 C   0  0  0
   -4.0359    1.2135    0.0000 O   0  0  0
   -4.9222    0.0000    0.0000 C   0  0  0
   -4.0359   -1.2135    0.0000 O   0  0  0
   -2.6043   -0.7090    0.0000 C   0  0  0
   -1.2953   -1.4862    0.0000 C   0  0  0
   -1.2857   -2.9865    0.0000 C   0  0  0
    0.0183   -3.7293    0.0000 C   0  0  0
    0.0280   -5.2301    0.0000 C   0  0  0
    1.0707   -5.8241    0.0000 C   0  0  0
   -1.0076   -5.8365    0.0000 C   0  0  0
    0.0000   -0.7090    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  4  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 13 17  2
 17 18  1
 18 19  1
 19 20  1
 20 21  2
 21 22  1
 21 23  1
 18 24  2
  3 24  1
 10 24  1
M  END
> <Name>
Molecule714

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
718

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3357

> <KregionPAH_Count>
0

> <Molecular_Weight>
327.33127

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule715
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
M  END
> <Name>
Molecule715

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
719

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1588

> <KregionPAH_Count>
0

> <Molecular_Weight>
122.12464

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule717
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
M  END
> <Name>
Molecule717

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
721

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2520

> <KregionPAH_Count>
0

> <Molecular_Weight>
101.19

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule718
  MOLSOFT 08121118112D

 32 32  0  0  0  0  0  0  0  0999 V2000
   11.6969    0.4681    0.0000 N   0  0  0
   11.6990   -0.7319    0.0000 C   0  0  3
   10.4003   -1.4841    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    7.8024   -2.6887    0.0000 O   0  0  0
    6.4990   -0.7409    0.0000 N   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  3
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 S   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
    5.1998   -2.9940    0.0000 C   0  0  0
    6.2391   -3.5940    0.0000 O   0  0  0
    3.9003   -3.7449    0.0000 N   0  0  0
    3.8999   -5.2457    0.0000 C   0  0  0
    2.6004   -5.9965    0.0000 C   0  0  0
    2.6000   -7.1965    0.0000 O   0  0  0
    1.5611   -5.3965    0.0000 O   0  0  0
   13.0002   -1.4796    0.0000 C   0  0  0
   14.0386   -0.8781    0.0000 O   0  0  0
   13.0023   -2.6796    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  8  7  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
 17 18  2
 17 19  1
 14 20  1
 20 21  2
 20 22  1
  8 23  1
 23 24  2
 23 25  1
 25 26  1
 26 27  1
 27 28  2
 27 29  1
  2 30  1
 30 31  2
 30 32  1
M  CHG  4  17   1  19  -1  20   1  22  -1
M  END
> <Name>
Molecule718

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
722

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3464

> <KregionPAH_Count>
0

> <Molecular_Weight>
473.41455

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule719
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -7.5372    1.3434    0.0000 C   0  0  0
   -6.4967    0.7456    0.0000 C   0  0  0
   -5.1981    1.4978    0.0000 N   0  0  0
   -5.2038    2.9986    0.0000 C   0  0  0
   -6.2449    3.5953    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 O   0  3  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
    5.1981    1.4978    0.0000 N   0  0  0
    6.4967    0.7456    0.0000 C   0  0  0
    7.5372    1.3434    0.0000 C   0  0  0
    5.2038    2.9986    0.0000 C   0  0  0
    6.2449    3.5953    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  2
  8 17  1
 17 18  1
 18 19  2
  6 19  1
 12 20  1
 20 21  1
 21 22  1
 20 23  1
 23 24  1
M  CHG  1   9   1
M  END
> <Name>
Molecule719

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
2

> <ArN_CH2_2min_Count>
2

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
723

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
446

> <KregionPAH_Count>
0

> <Molecular_Weight>
324.43993

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule720
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.0337    3.6184    0.0000 C   0  0  0
   -0.9971    3.0138    0.0000 O   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
   -0.9971   -3.0138    0.0000 N   0  0  0
   -2.2935   -3.7700    0.0000 C   0  0  0
   -2.2878   -5.2708    0.0000 C   0  0  0
   -3.3243   -5.8754    0.0000 Cl  0  0  0
    0.3042   -3.7615    0.0000 C   0  0  0
    0.3083   -5.2623    0.0000 C   0  0  0
    1.3487   -5.8601    0.0000 Cl  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
    4.0872    0.0382    0.0000 N   0  3  0
    4.6738    1.0851    0.0000 O   0  0  0
    4.7008   -0.9930    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  1
  7 11  1
 11 12  1
 12 13  1
  6 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  1
  3 18  1
 14 18  2
 16 19  1
 19 20  2
 19 21  1
M  CHG  2  19   1  21  -1
M  END
> <Name>
Molecule720

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
724

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
122

> <KregionPAH_Count>
0

> <Molecular_Weight>
333.16725

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
2

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule722
  MOLSOFT 08121118112D

 24 28  0  0  0  0  0  0  0  0999 V2000
    0.2480    4.7632    0.0000 C   0  0  0
    0.7432    3.6702    0.0000 O   0  0  0
   -0.1300    2.4500    0.0000 C   0  0  0
   -1.6600    2.6000    0.0000 C   0  0  0
   -2.5400    1.3200    0.0000 C   0  0  0
   -4.0800    1.1300    0.0000 O   0  0  0
   -4.3800   -0.3300    0.0000 C   0  0  3
   -5.5100   -1.4000    0.0000 O   0  0  0
   -4.8600   -2.8000    0.0000 C   0  0  0
   -3.3300   -2.6100    0.0000 C   0  0  0
   -3.0300   -1.1000    0.0000 C   0  0  3
   -1.9000    0.0000    0.0000 C   0  0  0
   -0.3500   -0.1800    0.0000 C   0  0  0
    0.2600   -1.5800    0.0000 O   0  0  0
    1.8000   -1.7200    0.0000 C   0  0  0
    2.4500   -3.1200    0.0000 C   0  0  0
    4.0000   -3.2600    0.0000 C   0  0  0
    4.8800   -2.0000    0.0000 C   0  0  0
    4.2400   -0.5900    0.0000 C   0  0  0
    4.9350    0.3883    0.0000 O   0  0  0
    2.7000   -0.4500    0.0000 C   0  0  0
    2.0400    0.9300    0.0000 C   0  0  0
    2.7188    1.9196    0.0000 O   0  0  0
    0.5000    1.0500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  9 10  1
 11 10  1
  7 11  1
 11 12  1
  5 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  1
 19 21  2
 15 21  1
 21 22  1
 22 23  2
 22 24  1
  3 24  1
 13 24  2
M  END
> <Name>
Molecule722

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
726

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1963

> <KregionPAH_Count>
0

> <Molecular_Weight>
326.30015

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule723
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -6.2395    3.5946    0.0000 N   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
M  END
> <Name>
Molecule723

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
727

> <Kazius>
1

> <KaziusExpAmes>
1
1

> <KaziusIndex>
3754
4271

> <KregionPAH_Count>
0

> <Molecular_Weight>
184.23708

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule724
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  2  7  2
M  END
> <Name>
Molecule724

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
728

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3787

> <KregionPAH_Count>
0

> <Molecular_Weight>
96.12712

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule726
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -2.5030   -2.5190    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    2.4694   -2.5190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    5.0387   -1.3529    0.0000 N   0  0  0
    6.0772   -0.7516    0.0000 O   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 N   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  2  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  1
 13 14  1
 12 15  2
 15 16  1
 16 17  2
  6 17  1
  9 17  1
M  END
> <Name>
Molecule726

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
730

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2221

> <KregionPAH_Count>
0

> <Molecular_Weight>
228.24987

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule728
  MOLSOFT 08121118112D

 13 16  0  0  0  0  0  0  0  0999 V2000
    2.5926    0.0000    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    0.0000    1.5000    0.0000 C   0  0  0
   -0.3115    2.9665    0.0000 C   0  0  0
   -1.8032    3.1233    0.0000 S   0  0  0
   -2.4133    1.7530    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.4133   -1.7530    0.0000 C   0  0  0
   -1.8032   -3.1233    0.0000 S   0  0  0
   -0.3114   -2.9665    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  1  1
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  4  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  2
  2 13  1
  9 13  1
M  END
> <Name>
Molecule728

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
732

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
28

> <KregionPAH_Count>
0

> <Molecular_Weight>
205.29928

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule729
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  3
   -6.6212    1.4476    0.0000 C   0  0  0
   -5.8711    2.7466    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  8  7  1
  8  9  1
  9 10  1
  8 10  1
  5 11  1
 11 12  2
  2 12  1
M  END
> <Name>
Molecule729

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
733

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1606

> <KregionPAH_Count>
0

> <Molecular_Weight>
182.64674

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule731
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
M  END
> <Name>
Molecule731

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
735

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1053

> <KregionPAH_Count>
0

> <Molecular_Weight>
121.17964

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule734
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 10 12  1
M  END
> <Name>
Molecule734

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
738

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1005

> <KregionPAH_Count>
0

> <Molecular_Weight>
166.13084

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule735
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -6.0400    0.9791    0.0000 O   0  5  0
   -4.9998    1.5775    0.0000 N   0  3  0
   -4.9984    2.7775    0.0000 O   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 O   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
  7 15  1
 15 16  2
  4 16  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule735

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
739

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1127

> <KregionPAH_Count>
0

> <Molecular_Weight>
213.18887

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule738
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 C   0  0  0
   -2.5956    2.7031    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  7 10  1
 10 11  2
  4 11  1
 10 12  1
 12 13  2
 12 14  1
M  CHG  4   1  -1   2   1  12   1  14  -1
M  END
> <Name>
Molecule738

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
742

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1745

> <KregionPAH_Count>
0

> <Molecular_Weight>
196.11705

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule740
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
  5 11  1
 11 12  2
 11 13  1
M  CHG  4   8   1  10  -1  11   1  13  -1
M  END
> <Name>
Molecule740

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
744

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1006

> <KregionPAH_Count>
0

> <Molecular_Weight>
182.13354

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule741
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0
   -3.6331   -3.6061    0.0000 C   0  0  0
   -1.5548   -3.6021    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 11 13  1
  9 14  2
  4 14  1
M  END
> <Name>
Molecule741

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
745

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2388

> <KregionPAH_Count>
0

> <Molecular_Weight>
215.68325

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule743
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  3
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
  9 11  1
 11 12  2
 11 13  1
  2 14  1
 14 15  2
 14 16  1
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule743

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
747

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4302

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.1861

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule745
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
  8 16  1
 16 17  2
  5 17  1
M  END
> <Name>
Molecule745

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
749

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2404

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.31682

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule747
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.2455   -2.1211    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.9414   -0.8892    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  3
    0.0031    2.7742    0.0000 C   0  0  0
    1.0432    3.3727    0.0000 O   0  0  0
   -1.0351    3.3760    0.0000 N   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -1.4454    1.5717    0.0000 C   0  0  0
   -2.0933   -0.4218    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
   -1.4553   -2.0031    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  5  4  1
  5  6  1
  6  7  2
  6  8  1
  5  9  1
  9 10  1
  9 11  1
  9 12  1
  2 12  1
 12 13  1
M  END
> <Name>
Molecule747

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
751

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3138

> <KregionPAH_Count>
0

> <Molecular_Weight>
186.25141

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule748
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -5.7645   -1.7275    0.0000 O   0  5  0
   -4.7184   -2.3153    0.0000 N   0  3  0
   -4.7047   -3.5152    0.0000 O   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
    1.7385    4.4541    0.0000 N   0  3  0
    0.6949    5.0465    0.0000 O   0  0  0
    2.7731    5.0620    0.0000 O   0  5  0
   -2.1332   -2.2973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  7 16  1
 11 16  1
 14 17  1
 17 18  2
 17 19  1
  8 20  2
  4 20  1
M  CHG  4   1  -1   2   1  17   1  19  -1
M  END
> <Name>
Molecule748

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
752

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1364

> <KregionPAH_Count>
1

> <Molecular_Weight>
268.22432

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule750
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -5.2024    2.6932    0.0000 O   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8007    1.4864    0.0000 C   0  0  0
   -9.0971    0.7319    0.0000 C   0  0  0
   -9.0919   -0.7681    0.0000 C   0  0  0
   -7.7903   -1.5136    0.0000 C   0  0  0
   -6.4939   -0.7591    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
  7 18  1
 18 19  2
  4 19  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule750

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
754

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2604

> <KregionPAH_Count>
0

> <Molecular_Weight>
253.25274

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule751
  MOLSOFT 08121118112D

 16 19  0  0  0  0  0  0  0  0999 V2000
   -3.7574   -0.5043    0.0000 C   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 N   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  1 14  1
 13 15  1
  3 15  1
 15 16  2
  6 16  1
 10 16  1
M  END
> <Name>
Molecule751

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
755

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2935

> <KregionPAH_Count>
1

> <Molecular_Weight>
203.23866

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule752
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.6083    4.2828    0.0000 O   0  0  0
    0.9906    3.1453    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 14 19  1
 19 20  2
  3 20  1
 11 20  1
M  END
> <Name>
Molecule752

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
756

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1543

> <KregionPAH_Count>
0

> <Molecular_Weight>
258.31385

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule754
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
   -6.4954    0.7438    0.0000 C   0  0  0
   -7.7969    1.4897    0.0000 C   0  0  0
   -9.0936    0.7355    0.0000 C   0  0  0
   -9.0888   -0.7645    0.0000 C   0  0  0
   -7.7874   -1.5103    0.0000 C   0  0  0
   -6.4907   -0.7562    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  4  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
M  END
> <Name>
Molecule754

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
758

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
999

> <KregionPAH_Count>
0

> <Molecular_Weight>
230.30376

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule757
  MOLSOFT 08121118112D

 15 18  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  0
   -5.1962    3.0000    0.0000 C   0  0  0
   -5.1962    1.5000    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 N   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -1.2963   -2.2453    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  6 11  1
 11 12  2
  3 12  1
 13 12  1
 13 14  1
 15 14  1
 15  1  1
 13 15  1
M  END
> <Name>
Molecule757

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
761

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1914

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.23253

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule758
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.3447   -3.1374    0.0000 C   0  0  0
   -1.3074   -3.7406    0.0000 N   0  0  0
   -1.3115   -4.9406    0.0000 C   0  0  0
   -0.0048   -2.9950    0.0000 C   0  0  0
    1.2926   -3.7495    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5030    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8934   -3.7569    0.0000 C   0  0  0
    5.1961   -3.0132    0.0000 C   0  0  0
    6.4915   -3.7695    0.0000 C   0  0  0
    6.4843   -5.2694    0.0000 C   0  0  0
    5.1817   -6.0132    0.0000 C   0  0  0
    3.8862   -5.2570    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
  6 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
M  END
> <Name>
Molecule758

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
762

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3995

> <KregionPAH_Count>
0

> <Molecular_Weight>
254.36998

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule759
  MOLSOFT 08121118112D

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.7998    0.0000    0.0000 C   0  0  0
   22.0998    0.7500    0.0000 C   0  0  0
   23.1393    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
M  END
> <Name>
Molecule759

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
763

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
596

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.49372

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule764
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 N   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
 14 16  1
  5 16  1
 16 17  2
  2 17  1
M  END
> <Name>
Molecule764

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
768

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1114

> <KregionPAH_Count>
0

> <Molecular_Weight>
223.22676

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule766
  MOLSOFT 08121118112D

 42 45  0  0  0  0  0  0  0  0999 V2000
   22.5392    3.2014    0.0000 C   0  0  0
   21.5031    2.5961    0.0000 C   0  0  0
   20.1990    3.3389    0.0000 C   0  0  0
   18.9031    2.5818    0.0000 C   0  0  0
   17.5990    3.3246    0.0000 C   0  0  0
   16.3032    2.5675    0.0000 C   0  0  0
   14.9991    3.3103    0.0000 C   0  0  0
   13.7032    2.5532    0.0000 C   0  0  0
   12.3991    3.2960    0.0000 C   0  0  0
   11.1033    2.5389    0.0000 C   0  0  0
    9.7992    3.2818    0.0000 C   0  0  0
    8.5033    2.5246    0.0000 C   0  0  0
    8.5099    1.3246    0.0000 O   0  0  0
    7.1993    3.2675    0.0000 O   0  0  0
    5.9034    2.5103    0.0000 C   0  0  0
    4.5993    3.2532    0.0000 C   0  0  0
    4.5927    4.4532    0.0000 O   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    2.2469    3.1060    0.0000 O   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    0.8030   -0.3650    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -5.2209   -2.4390    0.0000 O   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3
   -1.6930    0.8167    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3
   -0.4562    1.7885    0.0000 C   0  0  3
   -1.4997    2.3811    0.0000 O   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    1.0061    1.1862    0.0000 C   0  0  0
   11.1099    1.3389    0.0000 C   0  0  0
   16.3098    1.3675    0.0000 C   0  0  0
   21.5096    1.3961    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 12 14  1
 14 15  1
 15 16  1
 16 17  2
 18 16  1
 18 19  1
 18 20  1
 20 21  1
 22 21  1
 22 23  1
 23 24  1
 24 25  1
 25 26  1
 26 27  2
 27 28  1
 28 29  2
 28 30  1
 30 31  2
 32 31  1
 32 26  1
 32 33  1
 32 34  1
 23 34  1
 34 35  1
 35 36  1
 35 37  1
 38 37  1
 18 38  1
 22 38  1
 38 39  1
 10 40  1
  6 41  1
  2 42  1
M  END
> <Name>
Molecule766

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
770

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
560

> <KregionPAH_Count>
0

> <Molecular_Weight>
578.7786

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule767
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  3
   -4.0195    1.4524    0.0000 O   0  0  0
   -3.2716    2.7526    0.0000 C   0  0  3
   -3.2550    4.2431    0.0000 C   0  0  0
   -2.2088    4.8308    0.0000 O   0  0  0
   -4.5456    5.0091    0.0000 C   0  0  0
   -4.5310    6.5090    0.0000 C   0  0  0
   -5.8226    7.2717    0.0000 C   0  0  0
   -7.1289    6.5345    0.0000 C   0  0  0
   -7.1437    5.0346    0.0000 C   0  0  0
   -5.8520    4.2719    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  9  6  1
  9 10  1
 11 10  1
  9 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
M  END
> <Name>
Molecule767

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
771

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
375

> <KregionPAH_Count>
0

> <Molecular_Weight>
254.28056

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule768
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  5  0
    2.6003   -1.4977    0.0000 N   0  3  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -3.0008    0.0000 C   0  0  0
   -1.0388   -3.6015    0.0000 F   0  0  0
    1.0394   -3.6005    0.0000 F   0  0  0
    0.0006   -4.2008    0.0000 F   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  1
 10 12  1
 10 13  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule768

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
772

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
839

> <KregionPAH_Count>
0

> <Molecular_Weight>
191.10736

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule769
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 F   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 F   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  2 12  1
  7 12  1
M  END
> <Name>
Molecule769

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
773

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1317

> <KregionPAH_Count>
0

> <Molecular_Weight>
165.1395

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule775
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 Cl  0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 N   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  3
   -1.4553   -2.0031    0.0000 Cl  0  0  0
   -0.0031    2.7742    0.0000 N   0  0  0
   -1.0432    3.3727    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  6  5  1
  2  6  1
  6  7  1
  4  8  1
  8  9  2
M  END
> <Name>
Molecule775

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
779

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2039

> <KregionPAH_Count>
0

> <Molecular_Weight>
169.00924

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule776
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
 10 11  1
 11 12  2
  2 12  1
  6 12  1
M  END
> <Name>
Molecule776

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
780

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3801

> <KregionPAH_Count>
0

> <Molecular_Weight>
158.19979

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule778
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.0432   -3.5994    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
M  END
> <Name>
Molecule778

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
782

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3690

> <KregionPAH_Count>
0

> <Molecular_Weight>
121.13658

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule780
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    8.2720    0.3756    0.0000 C   0  0  0
    7.0761    0.2776    0.0000 C   0  0  0
    6.4347   -1.0784    0.0000 C   0  0  0
    4.9397   -1.2009    0.0000 C   0  0  0
    4.0896    0.0290    0.0000 C   0  0  0
    4.7275    1.3885    0.0000 C   0  0  0
    6.2225    1.5111    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
  8 16  2
M  END
> <Name>
Molecule780

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
784

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1063

> <KregionPAH_Count>
0

> <Molecular_Weight>
209.24324

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule782
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule782

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
786

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1662

> <KregionPAH_Count>
0

> <Molecular_Weight>
154.12344

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule783
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  2
  5 11  1
M  END
> <Name>
Molecule783

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
787

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3555

> <KregionPAH_Count>
0

> <Molecular_Weight>
150.1778

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule784
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    0.0037    2.7002    0.0000 Cl  0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 10 15  1
M  END
> <Name>
Molecule784

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
788

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
902

> <KregionPAH_Count>
0

> <Molecular_Weight>
212.67426

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule785
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
   -8.2803   -0.5643    0.0000 C   0  0  0
   -7.2420   -1.1658    0.0000 C   0  0  0
   -5.9406   -0.4182    0.0000 C   0  0  0
   -4.6420   -1.1706    0.0000 C   0  0  0
   -3.3407   -0.4229    0.0000 O   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  7  9  1
M  END
> <Name>
Molecule785

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
789

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
240

> <KregionPAH_Count>
0

> <Molecular_Weight>
130.18485

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule786
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    5.1932   -1.8062    0.0000 C   0  0  0
    5.1929   -3.0062    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    4.9372   -1.3609    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    5.1876   -6.0124    0.0000 C   0  0  0
    5.1824   -7.5124    0.0000 C   0  0  0
    3.8808   -8.2579    0.0000 C   0  0  0
    2.5844   -7.5034    0.0000 C   0  0  0
    2.5895   -6.0034    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  6  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
  3 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
M  END
> <Name>
Molecule786

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
790

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1548

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.3535

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule787
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988   -1.5004    0.0000 C   0  0  0
   -3.6384   -0.9011    0.0000 C   0  0  0
   -2.5984   -2.7004    0.0000 C   0  0  0
   -3.6377   -2.1009    0.0000 C   0  0  0
    0.0000    3.0008    0.0000 C   0  0  0
    1.0388    3.6015    0.0000 C   0  0  0
   -1.0394    3.6005    0.0000 C   0  0  0
   -0.0006    4.2008    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
  7  9  1
  9 10  1
  9 11  1
  9 12  1
  4 13  1
 13 14  1
 13 15  1
 13 16  1
M  END
> <Name>
Molecule787

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
791

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2771

> <KregionPAH_Count>
0

> <Molecular_Weight>
220.35045

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule788
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -5.2195    0.1967    0.0000 C   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  3
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3
   -1.6930    0.8167    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  3
   -0.4197   -2.5550    0.0000 C   0  0  0
    0.8212   -1.8067    0.0000 C   0  0  0
    0.8030   -0.3650    0.0000 C   0  0  3
    2.0440    0.3467    0.0000 C   0  0  3
    4.5625    0.3285    0.0000 C   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    3.2968    3.7367    0.0000 O   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    2.0413    2.9885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -5.2209   -2.4390    0.0000 O   0  0  0
  2  1  1
  2  3  1
  4  3  1
  4  5  1
  4  6  1
  6  7  1
  7  8  1
  9  8  1
  9 10  1
 10 11  1
 11 12  1
 13 12  1
 13 14  1
 13 15  1
 10 15  1
 15 16  1
 15 17  1
 17 18  1
 19 18  1
  4 19  1
  9 19  1
  6 20  1
 20 21  1
  2 21  1
 21 22  2
M  END
> <Name>
Molecule788

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
792

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4285

> <KregionPAH_Count>
0

> <Molecular_Weight>
304.46688

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
2

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule789
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 N   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
M  END
> <Name>
Molecule789

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
793

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
368

> <KregionPAH_Count>
0

> <Molecular_Weight>
73.13683

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule792
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 S   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -2.6004   -2.9949    0.0000 C   0  0  0
   -3.9021   -3.7405    0.0000 C   0  0  0
   -4.9392   -3.1369    0.0000 Cl  0  0  0
   -3.9072   -5.2404    0.0000 C   0  0  0
   -2.6108   -5.9949    0.0000 C   0  0  0
   -2.6149   -7.1949    0.0000 Cl  0  0  0
   -1.3092   -5.2494    0.0000 C   0  0  0
   -0.2720   -5.8530    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  2  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 13 15  2
 15 16  1
 16 17  1
 16 18  2
 11 18  1
 18 19  1
M  END
> <Name>
Molecule792

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
796

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3919

> <KregionPAH_Count>
0

> <Molecular_Weight>
356.05184

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule794
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 N   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.6332   -2.2426    0.0000 N   0  0  0
   -2.8264   -2.1154    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  2  6  1
  6  7  1
  7  8  2
M  END
> <Name>
Molecule794

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
798

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
351

> <KregionPAH_Count>
0

> <Molecular_Weight>
111.10199

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule798
  MOLSOFT 08121118112D

 40 42  0  0  0  0  0  0  0  0999 V2000
    2.1040   -4.1673    0.0000 C   0  0  0
    1.3812   -5.1252    0.0000 N   0  0  0
   -0.1084   -4.9423    0.0000 C   0  0  3
   -1.0136   -6.1384    0.0000 C   0  0  3
   -0.5470   -7.2440    0.0000 O   0  0  0
   -2.5020   -5.9526    0.0000 C   0  0  3
   -3.2262   -6.9095    0.0000 O   0  0  0
   -3.0853   -4.5706    0.0000 C   0  0  3
   -4.5742   -4.3816    0.0000 C   0  0  0
   -5.3009   -5.3366    0.0000 O   0  0  0
   -2.1802   -3.3745    0.0000 O   0  0  0
   -0.6917   -3.5604    0.0000 C   0  0  3
    0.2115   -2.3617    0.0000 O   0  0  0
   -0.3741   -0.9798    0.0000 C   0  0  3
   -1.8276   -0.6646    0.0000 C   0  0  3
   -2.9513   -1.6555    0.0000 O   0  0  0
   -4.3741   -1.1778    0.0000 C   0  0  3
   -4.6748    0.2918    0.0000 C   0  0  3
   -3.7769    1.0879    0.0000 O   0  0  0
   -6.0978    0.7663    0.0000 C   0  0  3
   -6.3383    1.9419    0.0000 O   0  0  0
   -7.2202   -0.2289    0.0000 C   0  0  3
   -8.6449    0.2429    0.0000 N   0  0  0
   -9.7665   -0.7543    0.0000 C   0  0  0
  -10.9057   -0.3771    0.0000 N   0  0  0
   -9.5240   -1.9295    0.0000 N   0  0  0
   -6.9196   -1.6984    0.0000 C   0  0  3
   -7.8175   -2.4945    0.0000 O   0  0  0
   -5.4966   -2.1729    0.0000 C   0  0  3
   -5.1929   -3.6427    0.0000 N   0  0  0
   -6.3132   -4.6413    0.0000 C   0  0  0
   -6.0704   -5.8165    0.0000 N   0  0  0
   -7.4525   -4.2644    0.0000 N   0  0  0
   -1.9605    0.8295    0.0000 O   0  0  0
   -0.5805    1.4175    0.0000 C   0  0  3
   -0.3123    2.5872    0.0000 C   0  0  0
    0.4052    0.2869    0.0000 C   0  0  3
    1.0738   -0.7096    0.0000 O   0  0  0
    1.0191    1.6422    0.0000 C   0  0  0
    0.3356    2.6286    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  4  6  1
  6  7  1
  6  8  1
  8  9  1
  9 10  1
  8 11  1
 12 11  1
  3 12  1
 12 13  1
 14 13  1
 14 15  1
 15 16  1
 17 16  1
 17 18  1
 18 19  1
 18 20  1
 20 21  1
 20 22  1
 22 23  1
 23 24  2
 24 25  1
 24 26  1
 22 27  1
 27 28  1
 27 29  1
 17 29  1
 29 30  1
 30 31  2
 31 32  1
 31 33  1
 15 34  1
 35 34  1
 35 36  1
 35 37  1
 14 37  1
 37 38  1
 37 39  1
 39 40  2
M  END
> <Name>
Molecule798

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
802

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2273

> <KregionPAH_Count>
0

> <Molecular_Weight>
581.57406

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule799
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6486   -1.3517    0.0000 O   0  0  0
   -1.2964   -1.4973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 N   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
  9 11  2
 11 12  1
 12 13  2
  2 13  1
  7 13  1
M  END
> <Name>
Molecule799

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
803

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3105

> <KregionPAH_Count>
0

> <Molecular_Weight>
175.18396

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule800
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -6.1357    0.4841    0.0000 C   0  0  0
   -5.7998    1.6362    0.0000 C   0  0  0
   -6.6298    2.5028    0.0000 O   0  0  0
   -4.3418    1.9923    0.0000 N   0  0  0
   -4.0059    3.1443    0.0000 O   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  6 19  1
 19 20  1
  9 20  1
 20 21  2
 12 21  1
 16 21  1
M  END
> <Name>
Molecule800

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
804

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
855

> <KregionPAH_Count>
1

> <Molecular_Weight>
275.30131

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule801
  MOLSOFT 08121118112D

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 S   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  3
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  3
   -6.4990    0.7409    0.0000 C   0  0  0
   -6.4978   -0.7599    0.0000 C   0  0  0
   -7.7089   -1.6232    0.0000 C   0  0  0
   -7.2413   -3.0484    0.0000 N   0  0  0
   -5.7413   -3.0442    0.0000 C   0  0  0
   -5.2818   -1.6163    0.0000 N   0  0  0
   -5.2060    2.9940    0.0000 C   0  0  0
   -4.1689    3.5976    0.0000 O   0  0  0
   -6.5082    3.7403    0.0000 N   0  0  0
   -7.8563    3.1122    0.0000 C   0  0  0
   -8.8658    4.2217    0.0000 C   0  0  0
   -8.1226    5.5246    0.0000 C   0  0  0
   -6.6538    5.2204    0.0000 C   0  0  3
   -5.5400    6.2225    0.0000 C   0  0  0
   -5.7883    7.3965    0.0000 O   0  0  0
   -4.3990    5.8508    0.0000 N   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  2  7  1
  7  8  2
  5  9  1
  9 10  2
  9 11  1
 12 11  1
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 17 18  2
 14 18  1
 12 19  1
 19 20  2
 19 21  1
 21 22  1
 22 23  1
 23 24  1
 25 24  1
 25 21  1
 25 26  1
 26 27  2
 26 28  1
M  END
> <Name>
Molecule801

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
805

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1777

> <KregionPAH_Count>
0

> <Molecular_Weight>
408.47525

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule802
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -6.2395    3.5946    0.0000 N   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  8 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 11 17  1
M  END
> <Name>
Molecule802

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
806

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3837

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.27376

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule804
  MOLSOFT 08121118112D

 20 24  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.5981    1.5000    0.0000 C   0  0  3
    3.8917    2.2500    0.0000 O   0  0  0
    2.5981    3.0000    0.0000 C   0  0  3
    1.2990    3.7500    0.0000 C   0  0  0
    1.2990    5.2500    0.0000 C   0  0  0
    0.0000    6.0000    0.0000 C   0  0  0
   -1.2991    5.2500    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  4  3  1
  4  5  1
  6  5  1
  4  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
  3 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  2 20  1
 15 20  1
M  END
> <Name>
Molecule804

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
808

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1097

> <KregionPAH_Count>
0

> <Molecular_Weight>
258.31385

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule806
  MOLSOFT 08121118112D

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    5.2030   -1.5008    0.0000 C   0  0  0
    6.2431   -2.0994    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
    9.0999    1.9500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.7998    0.0000    0.0000 C   0  0  0
   20.7998   -1.2000    0.0000 O   0  0  0
   22.0998    0.7500    0.0000 O   0  0  0
   23.3998    0.0000    0.0000 C   0  0  0
   24.6998    0.7500    0.0000 C   0  0  3
   24.7029    2.2508    0.0000 C   0  0  0
   25.7430    2.8494    0.0000 C   0  0  0
   25.9998    0.0000    0.0000 C   0  0  0
   27.2998    0.7500    0.0000 C   0  0  0
   28.5998    0.0000    0.0000 C   0  0  0
   29.6392    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  5  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  2
 20 22  1
 22 23  1
 24 23  1
 24 25  1
 25 26  1
 24 27  1
 27 28  1
 28 29  1
 29 30  1
M  END
> <Name>
Molecule806

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
810

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1527

> <KregionPAH_Count>
0

> <Molecular_Weight>
426.67279

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule807
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -2.5030    2.7388    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -2.5030   -2.5190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    0.0000   -2.5190    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
  7 15  1
 15 16  1
M  END
> <Name>
Molecule807

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
811

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2810

> <KregionPAH_Count>
0

> <Molecular_Weight>
209.2863

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule809
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  8 10  1
  2 10  1
 10 11  2
  7 12  1
M  END
> <Name>
Molecule809

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
813

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3889

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.20107

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule810
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
M  END
> <Name>
Molecule810

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
814

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3553

> <KregionPAH_Count>
0

> <Molecular_Weight>
106.165

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule812
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.0024   -3.9168    0.0000 Cl  0  0  0
   -1.0542   -3.3479    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  4  9  1
  9 10  2
 10 11  1
 11 12  2
  3 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 11 20  1
 15 20  1
M  END
> <Name>
Molecule812

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
816

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3192

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.75952

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule813
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.0432    3.5993    0.0000 O   0  0  0
    1.0351    3.6026    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  5 10  1
 10 11  2
 10 12  1
M  END
> <Name>
Molecule813

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
817

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
509

> <KregionPAH_Count>
0

> <Molecular_Weight>
166.1739

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule815
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -1.0744    2.3697    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -1.0542   -3.3479    0.0000 C   0  0  0
    0.0024   -3.9168    0.0000 Cl  0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  1
  9 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 15 20  1
 20 21  2
  2 21  1
 12 21  1
M  END
> <Name>
Molecule815

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
819

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1261

> <KregionPAH_Count>
0

> <Molecular_Weight>
290.7861

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule818
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
    1.2990    3.7500    0.0000 C   0  0  3
    2.5926    4.5000    0.0000 O   0  0  0
    1.2990    5.2500    0.0000 C   0  0  3
    0.0000    6.0000    0.0000 C   0  0  3
   -0.0001    7.2000    0.0000 O   0  0  0
   -1.2991    5.2500    0.0000 C   0  0  3
   -2.3383    5.8500    0.0000 O   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  6  5  1
  6  7  1
  8  7  1
  6  8  1
  8  9  1
  9 10  1
  9 11  1
 11 12  1
 11 13  1
  5 13  1
 13 14  2
 14 15  1
 15 16  2
  4 16  1
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
  2 22  1
 17 22  1
M  END
> <Name>
Molecule818

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
822

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2943

> <KregionPAH_Count>
0

> <Molecular_Weight>
292.32853

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule819
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
M  END
> <Name>
Molecule819

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
823

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3556

> <KregionPAH_Count>
0

> <Molecular_Weight>
60.09502

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule820
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -5.1933    2.7032    0.0000 C   0  0  0
   -5.1950    1.5032    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    2.6015    2.7002    0.0000 O   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
 14 15  1
 15 16  1
 15 17  2
 10 17  1
 17 18  1
 18 19  1
  7 19  1
 19 20  2
  3 20  1
M  END
> <Name>
Molecule820

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
824

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2304

> <KregionPAH_Count>
0

> <Molecular_Weight>
274.2256

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule821
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  6  8  1
  8  9  2
  8 10  1
M  CHG  2   8   1  10  -1
M  END
> <Name>
Molecule821

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
825

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
148

> <KregionPAH_Count>
0

> <Molecular_Weight>
138.12404

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule822
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
    3.4342   -0.5401    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  2 19  1
 19 20  1
  5 20  1
 20 21  2
  8 21  1
 16 21  1
M  END
> <Name>
Molecule822

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
826

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2037

> <KregionPAH_Count>
0

> <Molecular_Weight>
266.33585

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule824
  MOLSOFT 08121118112D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -3.8587   -4.9474    0.0000 C   0  0  0
   -2.6976   -5.2501    0.0000 C   0  0  0
   -2.3796   -6.4072    0.0000 O   0  0  0
   -1.6438   -4.1814    0.0000 O   0  0  0
   -2.0400   -2.7400    0.0000 C   0  0  3
   -3.6300   -2.0900    0.0000 C   0  0  0
   -3.4200   -0.3900    0.0000 C   0  0  0
   -4.3400    0.7600    0.0000 C   0  0  0
   -5.5270    0.5841    0.0000 C   0  0  0
   -3.7800    2.1600    0.0000 C   0  0  0
   -2.2900    2.3700    0.0000 C   0  0  0
   -1.3700    1.1800    0.0000 C   0  0  0
    0.0800    1.3900    0.0000 C   0  0  0
    1.0100    0.2000    0.0000 C   0  0  0
    0.4400   -1.1500    0.0000 C   0  0  0
    1.3700   -2.3400    0.0000 C   0  0  0
    2.8500   -2.1400    0.0000 C   0  0  0
    3.4200   -0.7500    0.0000 C   0  0  0
    4.9100   -0.5400    0.0000 C   0  0  0
    5.4900    0.8300    0.0000 C   0  0  0
    4.5400    2.0000    0.0000 C   0  0  0
    3.0600    1.8000    0.0000 C   0  0  0
    2.5000    0.4100    0.0000 C   0  0  0
   -1.0100   -1.3600    0.0000 C   0  0  0
   -1.9300   -0.1800    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 14 23  1
 18 23  1
 15 24  1
  5 24  1
 24 25  2
  7 25  1
 12 25  1
M  END
> <Name>
Molecule824

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
828

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
769

> <KregionPAH_Count>
0

> <Molecular_Weight>
326.38781

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule825
  MOLSOFT 08121118112D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -8.4870   14.9034    0.0000 C   0  0  0
   -7.4505   14.2988    0.0000 C   0  0  0
   -7.4562   12.7980    0.0000 O   0  0  0
   -6.1598   12.0418    0.0000 C   0  0  0
   -5.1181   12.6375    0.0000 O   0  0  0
   -6.1655   10.5410    0.0000 C   0  0  0
   -4.8691    9.7848    0.0000 N   0  0  0
   -4.8749    8.2840    0.0000 C   0  0  0
   -5.9166    7.6883    0.0000 O   0  0  0
   -3.5785    7.5278    0.0000 C   0  0  0
   -3.5842    6.0270    0.0000 C   0  0  0
   -2.2878    5.2708    0.0000 C   0  0  0
   -2.2935    3.7700    0.0000 C   0  0  0
   -0.9971    3.0138    0.0000 S   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 15 23  2
 19 23  1
M  END
> <Name>
Molecule825

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
830

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1513

> <KregionPAH_Count>
0

> <Molecular_Weight>
337.39736

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule826
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
  -18.6802   -0.5454    0.0000 C   0  0  0
  -17.6419   -1.1470    0.0000 C   0  0  0
  -16.3405   -0.3993    0.0000 C   0  0  0
  -15.0419   -1.1517    0.0000 C   0  0  0
  -13.7406   -0.4040    0.0000 C   0  0  0
  -12.4419   -1.1564    0.0000 C   0  0  0
  -11.1406   -0.4088    0.0000 C   0  0  0
   -9.8420   -1.1611    0.0000 C   0  0  0
   -8.5406   -0.4135    0.0000 C   0  0  0
   -7.2420   -1.1658    0.0000 C   0  0  0
   -5.9406   -0.4182    0.0000 C   0  0  0
   -4.6420   -1.1706    0.0000 C   0  0  0
   -3.3407   -0.4229    0.0000 C   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 15 14  1
 15 16  1
 16 17  1
 15 17  1
M  END
> <Name>
Molecule826

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
831

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2918

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.42468

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule827
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 F   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
  9 11  1
 11 12  2
 11 13  1
M  CHG  4   1  -1   2   1  11   1  13  -1
M  END
> <Name>
Molecule827

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
832

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2518

> <KregionPAH_Count>
0

> <Molecular_Weight>
186.09742

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule831
  MOLSOFT 08121118112D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -1.5230   10.3506    0.0000 C   0  0  0
   -2.5645    9.7546    0.0000 C   0  0  0
   -2.5713    8.2538    0.0000 N   0  0  0
   -1.2762    7.4953    0.0000 C   0  0  0
   -1.2829    6.2953    0.0000 C   0  0  0
   -3.8739    7.5084    0.0000 C   0  0  0
   -3.8807    6.0076    0.0000 C   0  0  0
   -2.5835    5.2544    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 Cl  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -3.8880    3.0076    0.0000 C   0  0  0
   -5.1852    3.7608    0.0000 C   0  0  0
   -5.1815    5.2608    0.0000 C   0  0  0
   -6.2193    5.8633    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  1
 17 19  2
 19 20  1
 20 21  2
 11 21  1
 15 21  1
  9 22  2
 22 23  1
 23 24  2
  7 24  1
 24 25  1
M  END
> <Name>
Molecule831

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
836

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3822

> <KregionPAH_Count>
0

> <Molecular_Weight>
355.86118

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule834
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -5.2024    2.6932    0.0000 O   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  3
   -6.4969   -0.4591    0.0000 C   0  0  0
   -7.5395    1.3388    0.0000 Br  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 11  9  1
 11 12  1
 11 13  1
  6 14  1
 14 15  2
  3 15  1
M  END
> <Name>
Molecule834

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
839

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
589

> <KregionPAH_Count>
0

> <Molecular_Weight>
272.13836

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule835
  MOLSOFT 08121118112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.7803    3.3805    0.0000 C   0  0  0
    3.4707    2.2211    0.0000 N   0  0  0
    2.0200    1.8300    0.0000 C   0  0  3
    1.0100    3.0100    0.0000 C   0  0  0
   -0.5200    2.9400    0.0000 C   0  0  0
   -1.4400    1.6900    0.0000 C   0  0  0
   -2.9300    2.0900    0.0000 C   0  0  0
   -3.9800    0.9900    0.0000 C   0  0  0
   -5.4310    1.3742    0.0000 O   0  0  0
   -5.7458    2.5322    0.0000 C   0  0  0
   -3.6000   -0.4900    0.0000 C   0  0  0
   -4.6509   -1.5605    0.0000 O   0  0  0
   -4.3303   -2.7169    0.0000 C   0  0  0
   -2.1200   -0.8500    0.0000 C   0  0  0
   -1.7270   -2.2988    0.0000 O   0  0  0
   -2.5724   -3.1504    0.0000 C   0  0  0
   -1.0300    0.2100    0.0000 C   0  0  0
    0.3700   -0.4000    0.0000 C   0  0  0
    0.1000   -1.9000    0.0000 C   0  0  0
    1.1000   -3.0600    0.0000 C   0  0  0
    2.6400   -3.0000    0.0000 C   0  0  0
    3.3382   -4.3303    0.0000 O   0  0  0
    2.6974   -5.3449    0.0000 C   0  0  0
    3.5600   -1.7500    0.0000 C   0  0  0
    4.7397   -1.9700    0.0000 O   0  0  0
    3.1600   -0.2800    0.0000 C   0  0  0
    1.7400    0.3100    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
  8 11  2
 11 12  1
 12 13  1
 11 14  1
 14 15  1
 15 16  1
 14 17  2
  6 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  1
 21 24  1
 24 25  2
 24 26  1
 26 27  2
  3 27  1
 18 27  1
M  END
> <Name>
Molecule835

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
840

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4088

> <KregionPAH_Count>
0

> <Molecular_Weight>
371.42689

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule837
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 O   0  0  0
   -0.0031    3.0008    0.0000 N   0  0  0
   -1.0432    3.5993    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  2  7  1
  4  8  1
  8  9  2
M  END
> <Name>
Molecule837

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
842

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
64

> <KregionPAH_Count>
0

> <Molecular_Weight>
132.11792

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule838
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 N   0  0  0
   -2.7390    2.9810    0.0000 C   0  0  0
   -1.8437    3.7801    0.0000 O   0  0  0
   -4.2067    3.2905    0.0000 C   0  0  0
   -4.9546    1.9903    0.0000 C   0  0  0
   -3.9492    0.8772    0.0000 C   0  0  0
   -4.1898   -0.2984    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  1
  8 13  1
 13 14  2
M  END
> <Name>
Molecule838

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
843

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1566

> <KregionPAH_Count>
0

> <Molecular_Weight>
209.62902

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule840
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -1.5627    3.6028    0.0000 O   0  5  0
   -2.6009    3.0010    0.0000 N   0  3  0
   -3.6410    3.5995    0.0000 O   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
    5.1965   -1.5005    0.0000 S   0  0  0
    5.1973   -2.7005    0.0000 O   0  0  0
    6.2356   -0.9002    0.0000 O   0  0  0
    6.2360   -2.1000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
 17 18  2
 17 19  1
  4 19  1
  8 19  2
 13 20  1
 20 21  2
 20 22  2
 20 23  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule840

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
845

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1586

> <KregionPAH_Count>
0

> <Molecular_Weight>
333.27288

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule841
  MOLSOFT 08121118112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    5.2175   -4.4951    0.0000 C   0  0  0
    6.2578   -3.8970    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    5.1863   -7.5109    0.0000 C   0  0  0
    6.4838   -8.2636    0.0000 C   0  0  0
    7.7844   -7.5162    0.0000 C   0  0  0
    7.7875   -6.0162    0.0000 C   0  0  0
    6.4900   -5.2636    0.0000 C   0  0  0
    2.5902   -6.0059    0.0000 C   0  0  0
    2.5876   -7.5059    0.0000 C   0  0  0
    1.2872   -8.2537    0.0000 C   0  0  0
   -0.0105   -7.5014    0.0000 C   0  0  0
   -0.0079   -6.0014    0.0000 C   0  0  0
    1.2925   -5.2537    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  4  9  1
  2 10  1
 10 11  1
 11 12  1
 12 13  3
 11 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 11 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 20 25  1
M  END
> <Name>
Molecule841

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
846

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2627

> <KregionPAH_Count>
0

> <Molecular_Weight>
333.42352

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule842
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.0556    3.5932    0.0000 Cl  0  0  0
    0.0120    3.0009    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0120   -3.0009    0.0000 C   0  0  0
    1.0556   -3.5932    0.0000 Cl  0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  4  9  1
  9 10  2
 10 11  1
 11 12  1
 10 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  3 18  1
 13 18  1
M  END
> <Name>
Molecule842

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
847

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1801

> <KregionPAH_Count>
0

> <Molecular_Weight>
275.17248

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule844
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988   -1.5004    0.0000 C   0  0  0
   -3.6384   -0.9011    0.0000 F   0  0  0
   -2.5984   -2.7004    0.0000 F   0  0  0
   -3.6377   -2.1009    0.0000 F   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  8 10  1
 10 11  1
 10 12  1
 10 13  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule844

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
849

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1857

> <KregionPAH_Count>
0

> <Molecular_Weight>
191.10736

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule846
  MOLSOFT 08121118112D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
    1.0536    2.0744    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -2.6003   -1.4978    0.0000 O   0  0  0
   -3.8990   -0.7455    0.0000 C   0  0  0
   -3.8969    0.4545    0.0000 O   0  0  0
   -5.2003   -1.4932    0.0000 C   0  0  0
   -6.4990   -0.7410    0.0000 C   0  0  0
   -7.8003   -1.4887    0.0000 C   0  0  0
   -9.0994   -0.7388    0.0000 C   0  0  0
  -10.3984   -1.4887    0.0000 C   0  0  0
  -10.3985   -2.9887    0.0000 C   0  0  0
  -11.4377   -3.5887    0.0000 O   0  0  0
   -9.0994   -3.7388    0.0000 C   0  0  0
   -9.0995   -4.9388    0.0000 O   0  0  0
   -7.8004   -2.9888    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
   -1.2999    2.2084    0.0000 C   0  0  0
   -2.3394    1.6089    0.0000 O   0  0  0
   -1.2998    3.4084    0.0000 O   0  0  0
  2  1  1
  2  3  1
  4  3  1
  4  5  1
  4  6  1
  7  6  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 16 18  1
 18 19  1
 18 20  2
 13 20  1
  7 21  1
  2 21  1
 21 22  1
  4 23  1
 23 24  2
 23 25  1
M  END
> <Name>
Molecule846

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
851

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4072

> <KregionPAH_Count>
0

> <Molecular_Weight>
354.30872

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule847
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -3.3560    1.3452    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -0.9971    3.0138    0.0000 N   0  3  0
   -2.0337    3.6184    0.0000 O   0  0  0
    0.0446    3.6095    0.0000 O   0  5  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.8955    2.0810    0.0000 C   0  0  0
    2.8908    1.4370    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    0.9024   -2.0874    0.0000 C   0  0  0
    2.8923   -1.4292    0.0000 C   0  0  0
   -3.6187   -1.4919    0.0000 N   0  3  0
   -3.6251   -2.6919    0.0000 O   0  0  0
   -4.6549   -0.8867    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
  6 11  1
 11 12  1
 11 13  1
 11 14  1
 14 15  1
  5 15  1
 15 16  1
 15 17  1
  3 18  1
 18 19  2
 18 20  1
M  CHG  4   8   1  10  -1  18   1  20  -1
M  END
> <Name>
Molecule847

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
852

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
291

> <KregionPAH_Count>
0

> <Molecular_Weight>
278.30371

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule849
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  3
   -1.2990   -0.7500    0.0000 C   0  0  3
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
   -2.5973    1.5031    0.0000 N   0  0  0
   -3.8999    0.7576    0.0000 N   0  0  0
   -4.9372    1.3609    0.0000 O   0  0  0
   -2.5951    3.0039    0.0000 C   0  0  0
   -3.8916    3.7585    0.0000 C   0  0  0
   -3.8864    5.2585    0.0000 C   0  0  0
   -2.5847    6.0040    0.0000 C   0  0  0
   -1.2883    5.2495    0.0000 C   0  0  0
   -1.2935    3.7495    0.0000 C   0  0  0
   -2.5765    7.5048    0.0000 N   0  3  0
   -1.5343    8.0997    0.0000 O   0  0  0
   -3.6126    8.1102    0.0000 O   0  5  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  6  8  1
  2  8  1
  8  9  1
  5 10  1
 10 11  1
 11 12  2
 10 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 16 19  1
 19 20  2
 19 21  1
M  CHG  2  19   1  21  -1
M  END
> <Name>
Molecule849

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
854

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1009

> <KregionPAH_Count>
0

> <Molecular_Weight>
299.23681

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule850
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    5.2024   -2.6932    0.0000 N   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  3
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    7.5395   -1.3388    0.0000 O   0  0  0
    6.4969    0.4591    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 10 12  2
  6 12  1
 12 13  1
  2 14  1
 14 15  2
 14 16  1
M  END
> <Name>
Molecule850

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
855

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
133

> <KregionPAH_Count>
0

> <Molecular_Weight>
224.21328

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule851
  MOLSOFT 08121118112D

  2  1  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
  1  2  2
M  END
> <Name>
Molecule851

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
856

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3631

> <KregionPAH_Count>
0

> <Molecular_Weight>
30.02597

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule854
  MOLSOFT 08121118112D

 25 29  0  0  0  0  0  0  0  0999 V2000
    5.0886    2.2395    0.0000 C   0  0  0
    4.1192    2.9468    0.0000 C   0  0  0
    4.2475    4.1399    0.0000 O   0  0  0
    2.7500    2.3400    0.0000 C   0  0  0
    2.4200    0.8400    0.0000 C   0  0  0
    3.2253   -0.0497    0.0000 O   0  0  0
    0.8900    0.6600    0.0000 C   0  0  3
   -0.2100   -0.3300    0.0000 C   0  0  3
   -1.5500    0.4100    0.0000 C   0  0  3
   -2.8900   -0.3300    0.0000 C   0  0  0
   -2.8900   -1.8700    0.0000 C   0  0  0
   -4.2300   -2.6400    0.0000 C   0  0  0
   -4.2300   -4.1900    0.0000 C   0  0  0
   -2.8900   -4.9600    0.0000 C   0  0  0
   -1.5500   -4.1900    0.0000 C   0  0  0
    0.1400   -4.6500    0.0000 N   0  0  0
    0.9900   -3.1200    0.0000 C   0  0  0
   -0.2100   -1.8700    0.0000 C   0  0  0
   -1.5500   -2.6400    0.0000 C   0  0  0
   -1.2300    1.9200    0.0000 C   0  0  0
   -0.8429    3.0559    0.0000 C   0  0  0
   -2.3997    1.6523    0.0000 C   0  0  0
    0.2800    2.0800    0.0000 N   0  0  0
    1.4100    3.1100    0.0000 C   0  0  0
    1.2797    4.3029    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  7  5  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 16 17  1
 17 18  2
  8 18  1
 18 19  1
 11 19  1
 15 19  2
  9 20  1
 20 21  1
 20 22  1
 20 23  1
  7 23  1
 23 24  1
  4 24  1
 24 25  2
M  END
> <Name>
Molecule854

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
859

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4056

> <KregionPAH_Count>
0

> <Molecular_Weight>
336.3844

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule855
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    0.1920    3.1466    0.0000 O   0  5  0
    1.3223    3.5496    0.0000 N   0  3  0
    1.5381    4.7300    0.0000 O   0  0  0
    2.4500    2.5800    0.0000 C   0  0  0
    5.1900    2.5800    0.0000 C   0  0  0
    5.1900    1.2400    0.0000 C   0  0  0
    3.7700    0.5200    0.0000 C   0  0  0
    2.4200    1.3000    0.0000 C   0  0  0
    1.0500    0.5400    0.0000 C   0  0  0
    1.0500   -1.0100    0.0000 C   0  0  0
    2.3600   -1.8100    0.0000 C   0  0  0
    3.7700   -1.0700    0.0000 C   0  0  0
    5.1300   -1.8300    0.0000 C   0  0  0
    6.4800   -1.1000    0.0000 C   0  0  0
    7.8800   -1.8900    0.0000 C   0  0  0
    9.2700   -1.1000    0.0000 C   0  0  0
    9.2700    0.4600    0.0000 C   0  0  0
   10.6500    1.2100    0.0000 C   0  0  0
   10.6500    2.8200    0.0000 C   0  0  0
    9.2700    3.6100    0.0000 C   0  0  0
    7.9100    2.8200    0.0000 C   0  0  0
    7.9100    1.2100    0.0000 C   0  0  0
    6.5100    0.4600    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  4  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  7 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 17 22  1
 22 23  2
  6 23  1
 14 23  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule855

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
860

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1890

> <KregionPAH_Count>
1

> <Molecular_Weight>
297.30683

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule858
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -3.8969   -0.4545    0.0000 O   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.5517    0.8722    0.0000 C   0  0  0
   -7.5554    1.9869    0.0000 S   0  0  0
   -6.8054    3.2859    0.0000 C   0  0  0
   -5.3382    2.9741    0.0000 C   0  0  0
   -7.4120    4.6559    0.0000 N   0  3  0
   -6.7053    5.6257    0.0000 O   0  0  0
   -8.6052    4.7834    0.0000 O   0  5  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  2
 10 14  1
 13 15  1
 15 16  2
 15 17  1
  6 18  1
 18 19  2
  3 19  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule858

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
863

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2535

> <KregionPAH_Count>
0

> <Molecular_Weight>
278.2838

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule864
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0031   -3.0008    0.0000 C   0  0  0
    1.0432   -3.5993    0.0000 O   0  0  0
   -1.0351   -3.6026    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  4  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  2
  3 10  1
 10 11  1
 11 12  2
 11 13  1
M  END
> <Name>
Molecule864

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
869

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1000

> <KregionPAH_Count>
0

> <Molecular_Weight>
221.03744

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule865
  MOLSOFT 08121118112D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  3
   -0.2688   -5.8520    0.0000 O   0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  0
   -2.6109   -7.4996    0.0000 N   0  0  0
   -3.9117   -8.2482    0.0000 C   0  0  0
   -3.9142   -9.4482    0.0000 C   0  0  0
   -4.9521   -8.8462    0.0000 C   0  0  0
   -4.9499   -7.6464    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  2
  4 10  1
 10 11  1
 11 12  1
 13 12  1
 13 14  1
 13 15  1
 15 16  1
 16 17  1
 17 18  1
 17 19  1
 17 20  1
M  END
> <Name>
Molecule865

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
870

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1982

> <KregionPAH_Count>
0

> <Molecular_Weight>
280.36266

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule866
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.0556    3.5932    0.0000 O   0  0  0
    0.0120    3.0009    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  4  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  3 16  1
 11 16  1
M  END
> <Name>
Molecule866

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
872

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2888

> <KregionPAH_Count>
0

> <Molecular_Weight>
208.25518

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule867
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 S   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.3394    0.1503    0.0000 O   0  0  0
    1.3000   -0.4500    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
M  END
> <Name>
Molecule867

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
873

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1164

> <KregionPAH_Count>
0

> <Molecular_Weight>
96.10566

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule868
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.7393    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
M  END
> <Name>
Molecule868

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
874

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1607

> <KregionPAH_Count>
0

> <Molecular_Weight>
157.29632

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule870
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 N   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  1
 13 15  2
  5 15  1
 15 16  1
  2 16  2
M  END
> <Name>
Molecule870

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
876

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3399

> <KregionPAH_Count>
0

> <Molecular_Weight>
209.24653

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule872
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  3
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 C   0  0  0
   -3.6378    0.9001    0.0000 C   0  0  0
   -3.6383    2.0999    0.0000 C   0  0  0
   -2.5996    2.7004    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  2  7  1
  5  8  1
  8  9  1
  8 10  1
  8 11  1
M  END
> <Name>
Molecule872

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
878

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2875

> <KregionPAH_Count>
0

> <Molecular_Weight>
154.24932

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule873
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2707   -1.9497    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    2.3239   -0.1258    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -1.2707   -1.9497    0.0000 C   0  0  0
   -2.3239   -0.1258    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  5  7  1
  7  8  1
  8  9  1
  8 10  1
  8 11  1
  2 11  1
 11 12  1
M  END
> <Name>
Molecule873

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
879

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
248

> <KregionPAH_Count>
0

> <Molecular_Weight>
173.25266

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule876
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.5000    1.9500    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    5.2000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  2  9  1
  9 10  1
 10 11  2
M  END
> <Name>
Molecule876

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
882

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1258

> <KregionPAH_Count>
0

> <Molecular_Weight>
154.24932

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule877
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.7889    0.0269    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
   -3.6187   -1.4919    0.0000 N   0  3  0
   -3.6251   -2.6919    0.0000 O   0  0  0
   -4.6549   -0.8867    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  4  9  1
  9 10  2
  2 10  1
  7 11  1
 11 12  2
 11 13  1
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule877

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
883

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1638

> <KregionPAH_Count>
0

> <Molecular_Weight>
177.16008

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule878
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 F   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  3
   -4.5654   -0.5102    0.0000 O   0  0  0
   -5.3200    0.7861    0.0000 C   0  0  3
   -6.6102    1.5527    0.0000 C   0  0  0
   -7.1373    2.9349    0.0000 C   0  0  0
   -8.6180    3.1745    0.0000 C   0  0  0
   -9.5659    2.0119    0.0000 C   0  0  0
   -9.0330    0.6098    0.0000 C   0  0  0
   -7.5522    0.3702    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
 10  8  1
 10 11  1
 12 11  1
 10 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
M  END
> <Name>
Molecule878

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
884

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3184

> <KregionPAH_Count>
0

> <Molecular_Weight>
242.24504

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule879
  MOLSOFT 08121118112D

 28 28  0  0  0  0  0  0  0  0999 V2000
   14.0386   -0.8781    0.0000 C   0  0  0
   13.0002   -1.4796    0.0000 C   0  0  0
   11.6990   -0.7319    0.0000 C   0  0  0
   10.4003   -1.4841    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  0
   -2.6109   -7.4996    0.0000 C   0  0  0
   -3.9117   -8.2482    0.0000 C   0  0  0
   -3.9148   -9.7490    0.0000 C   0  0  0
   -5.2156  -10.4976    0.0000 C   0  0  0
   -5.2187  -11.9984    0.0000 C   0  0  0
   -6.2588  -12.5969    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  2
 18 20  1
 20 21  1
 21 22  1
 22 23  1
 23 24  1
 24 25  1
 25 26  1
 26 27  1
 27 28  1
M  END
> <Name>
Molecule879

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
885

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
927

> <KregionPAH_Count>
0

> <Molecular_Weight>
390.55611

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule880
  MOLSOFT 08121118112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.5020   -3.0100    0.0000 C   0  0  0
    1.5000   -1.8100    0.0000 C   0  0  3
    2.8300   -1.0300    0.0000 C   0  0  0
    4.1600   -1.8100    0.0000 C   0  0  0
    5.5000   -1.0300    0.0000 C   0  0  0
    5.5000    0.5000    0.0000 C   0  0  0
    6.5386    1.1011    0.0000 O   0  0  0
    4.1600    1.2700    0.0000 C   0  0  0
    2.8300    0.5000    0.0000 C   0  0  0
    1.5000    1.2700    0.0000 C   0  0  0
    0.1600    0.5000    0.0000 C   0  0  0
   -1.1400    1.2700    0.0000 C   0  0  0
   -2.4800    0.5000    0.0000 C   0  0  0
   -3.8100    1.2700    0.0000 C   0  0  0
   -5.1500    0.5000    0.0000 C   0  0  0
   -6.1886    1.1011    0.0000 O   0  0  0
   -5.1500   -1.0300    0.0000 C   0  0  0
   -3.8100   -1.8100    0.0000 C   0  0  0
   -3.8080   -3.0100    0.0000 O   0  0  0
   -2.4800   -1.0300    0.0000 C   0  0  0
   -1.1400   -1.8100    0.0000 C   0  0  0
   -1.1320   -3.0100    0.0000 O   0  0  0
    0.1600   -1.0300    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 15 17  2
 17 18  1
 18 19  1
 18 20  2
 13 20  1
 20 21  1
 21 22  2
 21 23  1
  2 23  1
M  END
> <Name>
Molecule880

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
886

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
60

> <KregionPAH_Count>
0

> <Molecular_Weight>
318.36427

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule881
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.9106   -1.4992    0.0000 S   0  0  0
   -3.9112   -2.6992    0.0000 O   0  0  0
   -4.9497   -0.8990    0.0000 O   0  0  0
   -4.9500   -2.0989    0.0000 O   0  0  0
    3.8926   -1.4991    0.0000 S   0  0  0
    4.9322   -0.8997    0.0000 O   0  0  0
    3.8923   -2.6991    0.0000 O   0  0  0
    4.9316   -2.0996    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
  2 11  1
 11 12  1
 12 13  2
 12 14  2
 12 15  1
  7 16  1
 16 17  2
 16 18  2
 16 19  1
M  END
> <Name>
Molecule881

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
887

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4185

> <KregionPAH_Count>
0

> <Molecular_Weight>
304.29631

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule882
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.0446    3.6095    0.0000 O   0  5  0
   -0.9971    3.0138    0.0000 N   0  3  0
   -2.0337    3.6184    0.0000 O   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 S   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
  4 12  1
  8 12  2
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule882

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
888

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1093

> <KregionPAH_Count>
0

> <Molecular_Weight>
180.18386

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule884
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -0.1363    3.9856    0.0000 O   0  5  0
    0.9472    3.4697    0.0000 N   0  3  0
    1.9355    4.1504    0.0000 O   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  4 21  1
 21 22  1
  7 22  1
 22 23  2
 10 23  1
 18 23  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule884

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
890

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1365

> <KregionPAH_Count>
1

> <Molecular_Weight>
297.30683

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule885
  MOLSOFT 08121118112D

 26 29  0  0  0  0  0  0  0  0999 V2000
  -12.5362   -5.7022    0.0000 C   0  0  0
  -11.4980   -5.1003    0.0000 O   0  0  0
  -11.4998   -3.5995    0.0000 C   0  0  0
  -12.5399   -3.0010    0.0000 O   0  0  0
  -10.2014   -2.8467    0.0000 C   0  0  0
  -10.2010   -1.3467    0.0000 C   0  0  0
   -8.9018   -0.5970    0.0000 C   0  0  0
   -7.6029   -1.3473    0.0000 C   0  0  0
   -6.3014   -0.5998    0.0000 C   0  0  0
   -5.0029   -1.3524    0.0000 N   0  0  0
   -3.7006   -0.6045    0.0000 N   0  0  0
   -3.7006    0.8244    0.0000 N   0  0  0
   -2.4915    1.5389    0.0000 N   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -2.5030   -2.5190    0.0000 O   0  0  0
   -7.6033   -2.8473    0.0000 C   0  0  0
   -8.9025   -3.5970    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 15 20  1
 20 21  2
 21 22  1
 14 22  1
 22 23  2
 11 23  1
 23 24  1
  8 25  1
 25 26  2
  5 26  1
M  END
> <Name>
Molecule885

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
891

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
573

> <KregionPAH_Count>
0

> <Molecular_Weight>
347.32752

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule886
  MOLSOFT 08121118112D

 38 41  0  0  0  0  0  0  0  0999 V2000
   17.9871    7.4664    0.0000 C   0  0  0
   16.9544    8.0777    0.0000 C   0  0  0
   15.6461    7.3423    0.0000 C   0  0  0
   14.3546    8.1068    0.0000 C   0  0  0
   13.0463    7.3714    0.0000 C   0  0  0
   11.7548    8.1359    0.0000 C   0  0  0
   10.4465    7.4005    0.0000 C   0  0  0
   10.4331    6.2006    0.0000 O   0  0  0
    9.1550    8.1650    0.0000 O   0  0  0
    7.8467    7.4296    0.0000 C   0  0  0
    6.5551    8.1941    0.0000 C   0  0  0
    5.2468    7.4587    0.0000 N   0  0  0
    3.9549    8.2209    0.0000 C   0  0  0
    2.6489    7.4832    0.0000 C   0  0  0
    2.6346    5.9832    0.0000 N   0  0  0
    1.3293    5.2425    0.0000 C   0  0  0
    1.3173    3.7417    0.0000 C   0  0  0
    0.0120    3.0009    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 S   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    5.1965    1.5005    0.0000 C   0  0  0
    6.2361    0.9011    0.0000 F   0  0  0
    5.1961    2.7005    0.0000 F   0  0  0
    6.2355    2.1010    0.0000 F   0  0  0
    3.9266    5.2210    0.0000 C   0  0  0
    5.2327    5.9587    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 20 25  1
 25 26  1
 26 27  1
 27 28  2
 28 29  1
 29 30  2
 30 31  1
 31 32  2
 19 32  1
 27 32  1
 30 33  1
 33 34  1
 33 35  1
 33 36  1
 15 37  1
 37 38  1
 12 38  1
M  END
> <Name>
Molecule886

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
892

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
553

> <KregionPAH_Count>
0

> <Molecular_Weight>
549.69112

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule887
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
   -2.5548   -8.3655    0.0000 O   0  5  0
   -3.1479   -7.3224    0.0000 N   0  3  0
   -4.3479   -7.3149    0.0000 O   0  0  0
   -2.3900   -6.0300    0.0000 C   0  0  0
   -0.8600   -5.8900    0.0000 O   0  0  0
   -0.5400   -4.3400    0.0000 C   0  0  0
    0.8000   -3.5900    0.0000 C   0  0  0
    0.8000   -2.0600    0.0000 C   0  0  0
    2.1500   -1.3000    0.0000 C   0  0  0
    2.1500    0.2100    0.0000 C   0  0  0
    0.8000    0.9800    0.0000 C   0  0  0
    0.8000    2.5600    0.0000 C   0  0  0
   -0.5400    3.3200    0.0000 C   0  0  0
   -1.8800    2.5600    0.0000 C   0  0  0
   -1.8800    1.0200    0.0000 C   0  0  0
   -3.2100    0.2500    0.0000 C   0  0  0
   -3.2100   -1.3000    0.0000 C   0  0  0
   -1.8800   -2.0600    0.0000 C   0  0  0
   -1.8800   -3.5900    0.0000 C   0  0  0
   -3.0200   -4.6500    0.0000 C   0  0  0
   -0.5400   -1.3000    0.0000 C   0  0  0
   -0.5400    0.2100    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  6 19  1
 19 20  1
  4 20  2
 18 21  1
  8 21  1
 21 22  2
 11 22  1
 15 22  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule887

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
893

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3697

> <KregionPAH_Count>
1

> <Molecular_Weight>
287.26895

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule888
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    2.5969   -1.5008    0.0000 C   0  0  0
    1.5568   -2.0994    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  1
  6  8  1
  8  9  2
M  END
> <Name>
Molecule888

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
894

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
717

> <KregionPAH_Count>
0

> <Molecular_Weight>
133.14903

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule889
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  5  8  1
  8  9  2
  2  9  1
  9 10  1
M  END
> <Name>
Molecule889

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
895

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2902

> <KregionPAH_Count>
0

> <Molecular_Weight>
175.01206

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule890
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -4.5401   -3.3164    0.0000 C   0  0  0
   -4.5502   -2.1164    0.0000 O   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    3.0746    1.1530    0.0000 O   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 C   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
    3.1918    3.8285    0.0000 N   0  3  0
    2.5849    4.8637    0.0000 O   0  0  0
    4.3918    3.8370    0.0000 O   0  5  0
   -1.9399   -2.0863    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
  6 14  1
 10 14  2
 12 15  1
 15 16  2
 15 17  1
  7 18  2
  3 18  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule890

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
896

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3163

> <KregionPAH_Count>
0

> <Molecular_Weight>
243.21486

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule893
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -7.7876   -1.5212    0.0000 N   0  3  0
   -7.7817   -2.7212    0.0000 O   0  0  0
   -8.8299   -0.9266    0.0000 O   0  5  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 10 13  1
 13 14  2
 13 15  1
  5 16  1
 16 17  2
  2 17  1
M  CHG  2  13   1  15  -1
M  END
> <Name>
Molecule893

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
899

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
392

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.23464

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule894
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  0
   -2.6109   -7.4996    0.0000 C   0  0  0
   -3.6510   -8.0981    0.0000 O   0  0  0
   -1.5727   -8.1014    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 13 15  1
M  END
> <Name>
Molecule894

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
900

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3140

> <KregionPAH_Count>
0

> <Molecular_Weight>
228.67212

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule895
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
M  END
> <Name>
Molecule895

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
901

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1426

> <KregionPAH_Count>
0

> <Molecular_Weight>
90.121

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule896
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -3.3560    1.3452    0.0000 Br  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.3560   -1.3452    0.0000 Br  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
   -0.9991   -2.7132    0.0000 Br  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.0907   -2.3426    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 O   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.0825    2.3453    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -0.9991    2.7132    0.0000 Br  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  2
 11 13  1
  7 13  1
 13 14  2
  2 14  1
 14 15  1
M  END
> <Name>
Molecule896

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
902

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
461

> <KregionPAH_Count>
0

> <Molecular_Weight>
463.69979

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule897
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -4.6549    0.8867    0.0000 O   0  5  0
   -3.6187    1.4919    0.0000 N   0  3  0
   -3.6251    2.6919    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
  7 11  1
 11 12  2
  4 12  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule897

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
903

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3531

> <KregionPAH_Count>
0

> <Molecular_Weight>
163.1335

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule901
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
   -0.0031    3.0008    0.0000 N   0  3  0
   -1.0432    3.5993    0.0000 O   0  0  0
    1.0351    3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  8 10  1
 10 11  2
 10 12  1
  6 13  1
 13 14  2
 13 15  1
M  CHG  4  10   1  12  -1  13   1  15  -1
M  END
> <Name>
Molecule901

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
907

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2529

> <KregionPAH_Count>
0

> <Molecular_Weight>
212.11646

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule906
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  3
   -4.5654   -0.5102    0.0000 O   0  0  0
   -5.3200    0.7861    0.0000 C   0  0  3
   -6.6102    1.5527    0.0000 C   0  0  0
   -7.1373    2.9349    0.0000 C   0  0  0
   -8.6180    3.1745    0.0000 C   0  0  0
   -9.5659    2.0119    0.0000 C   0  0  0
   -9.0330    0.6098    0.0000 C   0  0  0
   -7.5522    0.3702    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 12 10  1
 12 13  1
 14 13  1
 12 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule906

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
912

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3951

> <KregionPAH_Count>
0

> <Molecular_Weight>
269.25214

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule908
  MOLSOFT 08121118112D

 34 38  0  0  0  0  0  0  0  0999 V2000
   -6.8666   17.5044    0.0000 O   0  0  0
   -7.8990   16.8929    0.0000 C   0  0  0
   -7.8833   15.3947    0.0000 C   0  0  3
   -6.6587   14.5284    0.0000 O   0  0  0
   -7.1222   13.1142    0.0000 C   0  0  3
   -8.6041   13.0772    0.0000 C   0  0  3
   -9.2911   12.0933    0.0000 O   0  0  0
   -9.0856   14.4978    0.0000 C   0  0  3
  -10.2314   14.8542    0.0000 O   0  0  0
   -6.1323   11.9862    0.0000 N   0  0  0
   -4.6358   12.1223    0.0000 C   0  0  0
   -4.0570   10.7675    0.0000 N   0  0  0
   -5.1702    9.7721    0.0000 C   0  0  0
   -5.1681    8.2686    0.0000 C   0  0  0
   -3.8717    7.5123    0.0000 N   0  0  0
   -3.8775    6.0115    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  3
   -1.5395    5.8509    0.0000 O   0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -6.4905    7.5239    0.0000 N   0  0  0
   -7.7796    8.2810    0.0000 C   0  0  0
   -7.7752    9.8007    0.0000 N   0  0  0
   -6.4594   10.5291    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  6  8  1
  3  8  1
  8  9  1
  5 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 17 16  1
 17 18  1
 17 19  1
 19 20  1
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 28 29  1
 29 30  2
 21 30  1
 25 30  1
 14 31  2
 31 32  1
 32 33  2
 33 34  1
 10 34  1
 13 34  2
M  END
> <Name>
Molecule908

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
914

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2871

> <KregionPAH_Count>
0

> <Molecular_Weight>
467.47449

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule909
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -6.0764    0.9629    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 N   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -1.0666   -3.0480    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -6.0802   -1.6113    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  6 15  1
 10 15  1
  7 16  1
 16 17  1
 16 18  2
  4 18  1
 18 19  1
 19 20  2
  2 20  1
 20 21  1
M  END
> <Name>
Molecule909

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
915

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1701

> <KregionPAH_Count>
0

> <Molecular_Weight>
271.35567

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule911
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
    1.3000    1.9500    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  2  6  1
M  END
> <Name>
Molecule911

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
917

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2870

> <KregionPAH_Count>
0

> <Molecular_Weight>
124.95338

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule912
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  3
    3.3408   -4.2142    0.0000 C   0  0  0
    1.8408   -4.2089    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  2  4  1
  1  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  8 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
M  END
> <Name>
Molecule912

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
918

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
940

> <KregionPAH_Count>
0

> <Molecular_Weight>
210.27106

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule913
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
  -21.2802   -0.5407    0.0000 C   0  0  0
  -20.2419   -1.1422    0.0000 C   0  0  0
  -18.9405   -0.3946    0.0000 C   0  0  0
  -17.6419   -1.1470    0.0000 C   0  0  0
  -16.3405   -0.3993    0.0000 C   0  0  0
  -15.0419   -1.1517    0.0000 C   0  0  0
  -13.7406   -0.4040    0.0000 C   0  0  0
  -12.4419   -1.1564    0.0000 C   0  0  0
  -11.1406   -0.4088    0.0000 C   0  0  0
   -9.8420   -1.1611    0.0000 C   0  0  0
   -8.5406   -0.4135    0.0000 C   0  0  0
   -7.2420   -1.1658    0.0000 C   0  0  0
   -5.9406   -0.4182    0.0000 C   0  0  0
   -4.6420   -1.1706    0.0000 C   0  0  0
   -3.3407   -0.4229    0.0000 C   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 17 16  1
 17 18  1
 18 19  1
 17 19  1
M  END
> <Name>
Molecule913

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
919

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
733

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.47784

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule914
  MOLSOFT 08121118112D

 43 49  0  0  0  0  0  0  0  0999 V2000
    7.5798    9.0888    0.0000 C   0  0  0
    6.5237    8.5192    0.0000 C   0  0  0
    5.5024    9.1493    0.0000 C   0  0  0
    6.4792    7.0190    0.0000 C   0  0  0
    5.1583    6.3065    0.0000 C   0  0  0
    5.1139    4.8064    0.0000 C   0  0  0
    3.7930    4.0939    0.0000 C   0  0  3
    2.7717    4.7241    0.0000 C   0  0  0
    3.7489    2.5923    0.0000 C   0  0  3
    4.9853    1.9143    0.0000 C   0  0  0
    4.9853    0.4786    0.0000 C   0  0  0
    2.4328    0.4786    0.0000 C   0  0  3
    1.1965    0.0000    0.0000 C   0  0  3
    1.1965   -1.7149    0.0000 C   0  0  0
    0.0000   -2.4328    0.0000 C   0  0  3
   -1.2762   -3.1507    0.0000 N   0  0  0
   -2.0339   -4.4462    0.0000 N   0  0  0
   -3.3312   -5.0806    0.0000 C   0  0  0
   -4.3911   -4.5178    0.0000 O   0  0  0
   -3.1232   -6.5594    0.0000 C   0  0  0
   -4.0973   -7.7052    0.0000 C   0  0  0
   -3.5653   -9.1288    0.0000 C   0  0  0
   -2.0919   -9.3823    0.0000 C   0  0  0
   -1.1147   -8.2184    0.0000 C   0  0  0
   -1.6498   -6.8129    0.0000 C   0  0  0
   -0.9595   -5.4887    0.0000 C   0  0  0
    0.2252   -5.2975    0.0000 O   0  0  0
   -1.2762   -1.7149    0.0000 C   0  0  3
   -2.5126   -2.4328    0.0000 C   0  0  0
   -3.7888   -1.7149    0.0000 C   0  0  3
   -3.7888    0.0000    0.0000 C   0  0  0
   -2.5126    0.4786    0.0000 C   0  0  0
   -1.2762    0.0000    0.0000 C   0  0  3
   -1.2699    1.2000    0.0000 C   0  0  0
    0.0000    0.4786    0.0000 C   0  0  3
    0.0000    1.9143    0.0000 C   0  0  0
    1.1965    2.5923    0.0000 C   0  0  0
    2.4328    1.9143    0.0000 C   0  0  3
    2.4484    3.1142    0.0000 C   0  0  0
   -5.0521   -2.5231    0.0000 O   0  0  0
   -6.3858   -1.8348    0.0000 C   0  0  0
   -7.3960   -2.4824    0.0000 O   0  0  0
   -6.4419   -0.6361    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  1
 10 11  1
 12 11  1
 12 13  1
 13 14  1
 15 14  1
 15 16  1
 16 17  1
 17 18  1
 18 19  2
 18 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 20 25  1
 25 26  1
 17 26  1
 26 27  2
 28 16  1
 15 28  1
 28 29  1
 30 29  1
 30 31  1
 31 32  1
 33 32  1
 28 33  1
 33 34  1
 33 35  1
 13 35  1
 35 36  1
 36 37  1
 38 37  1
  9 38  1
 12 38  1
 38 39  1
 30 40  1
 40 41  1
 41 42  2
 41 43  1
M  END
> <Name>
Molecule914

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
921

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2490

> <KregionPAH_Count>
0

> <Molecular_Weight>
588.81978

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
3

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule916
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -2.6030    2.9985    0.0000 C   0  0  0
   -3.9023    3.7481    0.0000 C   0  0  0
   -3.9029    5.2481    0.0000 C   0  0  0
   -2.6041    5.9986    0.0000 C   0  0  0
   -1.3048    5.2491    0.0000 C   0  0  0
   -1.3042    3.7491    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  4  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
  7 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
M  END
> <Name>
Molecule916

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
923

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1596

> <KregionPAH_Count>
0

> <Molecular_Weight>
245.3184

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule917
  MOLSOFT 08121118112D

 30 32  0  0  0  0  0  0  0  0999 V2000
    7.2450   -6.3255    0.0000 C   0  0  0
    6.0699   -6.0824    0.0000 C   0  0  0
    5.2721   -6.9788    0.0000 C   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  3
    6.3952   -3.7615    0.0000 O   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  3
    1.3877   -3.5218    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  3
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  3
   -1.0028    1.5132    0.0000 C   0  0  0
   -0.9971    3.0138    0.0000 C   0  0  0
   -2.2935    3.7700    0.0000 C   0  0  0
   -2.2878    5.2708    0.0000 C   0  0  0
   -0.9844    6.0133    0.0000 C   0  0  0
   -0.9756    7.5132    0.0000 C   0  0  3
    0.0671    8.1071    0.0000 O   0  0  0
   -2.2702    8.2708    0.0000 C   0  0  0
   -3.5736    7.5284    0.0000 C   0  0  3
   -4.6093    8.1345    0.0000 O   0  0  0
   -3.5824    6.0284    0.0000 C   0  0  0
   -4.6251    5.4346    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  3
    0.4258   -1.9400    0.0000 C   0  0  0
  1  2  1
  2  3  1
  4  2  1
  4  5  1
  4  6  1
  6  7  1
  8  7  1
  8  9  1
  8 10  1
 10 11  1
 11 12  1
 13 12  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 19 18  1
 19 20  1
 19 21  1
 22 21  1
 22 23  1
 22 24  1
 17 24  1
 24 25  2
 14 26  1
 26 27  1
 27 28  1
 29 28  1
 10 29  1
 13 29  1
 29 30  1
M  END
> <Name>
Molecule917

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
924

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2844

> <KregionPAH_Count>
0

> <Molecular_Weight>
416.63645

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule918
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  6  8  1
  8  9  2
  2  9  1
  9 10  1
M  END
> <Name>
Molecule918

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
925

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2593

> <KregionPAH_Count>
0

> <Molecular_Weight>
179.00076

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule921
  MOLSOFT 08121118112D

 34 37  0  0  0  0  0  0  0  0999 V2000
   -1.7116   -4.3964    0.0000 C   0  0  0
   -2.0206   -3.2368    0.0000 O   0  0  0
   -3.4695   -2.8455    0.0000 N   0  0  0
   -3.8560   -1.3953    0.0000 C   0  0  0
   -2.7908   -0.3380    0.0000 C   0  0  0
   -3.0974    0.8222    0.0000 O   0  0  0
   -1.3423   -0.7310    0.0000 N   0  0  0
   -0.2817    0.3219    0.0000 C   0  0  3
    1.2474    0.3219    0.0000 C   0  0  3
    2.5149   -0.4426    0.0000 S   0  0  0
    3.8026    0.3219    0.0000 C   0  0  0
    3.8026    1.8309    0.0000 C   0  0  0
    2.5149    2.5552    0.0000 C   0  0  0
    1.2474    1.8309    0.0000 N   0  0  0
   -0.2817    1.8309    0.0000 C   0  0  0
   -1.1302    2.6794    0.0000 O   0  0  0
    2.5080    4.0565    0.0000 C   0  0  0
    3.5440    4.6620    0.0000 O   0  0  0
    1.4658    4.6513    0.0000 O   0  0  0
    5.0953    2.5932    0.0000 C   0  0  0
    6.4025    1.8557    0.0000 S   0  0  0
    7.6952    2.6182    0.0000 C   0  0  0
    7.6836    3.8181    0.0000 O   0  0  0
    9.0023    1.8807    0.0000 C   0  0  0
   10.3488    2.5124    0.0000 O   0  0  0
   11.3612    1.4056    0.0000 C   0  0  0
   10.6215    0.1007    0.0000 C   0  0  0
    9.1519    0.4010    0.0000 C   0  0  0
   -5.3045   -1.0023    0.0000 C   0  0  0
   -6.4539   -1.9460    0.0000 C   0  0  0
   -7.7077   -1.1226    0.0000 S   0  0  0
   -7.3120    0.3243    0.0000 C   0  0  0
   -8.0624    1.2607    0.0000 N   0  0  0
   -5.8137    0.3950    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  5  7  1
  8  7  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  1
  8 15  1
 15 16  2
 13 17  1
 17 18  2
 17 19  1
 12 20  1
 20 21  1
 21 22  1
 22 23  2
 22 24  1
 24 25  1
 25 26  1
 26 27  2
 27 28  1
 24 28  2
  4 29  1
 29 30  2
 30 31  1
 31 32  1
 32 33  1
 32 34  2
 29 34  1
M  END
> <Name>
Molecule921

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
928

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3058

> <KregionPAH_Count>
0

> <Molecular_Weight>
523.56257

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule922
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  5  0
    1.3000    0.7500    0.0000 N   0  3  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Cl  0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  4  6  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule922

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
929

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1477

> <KregionPAH_Count>
0

> <Molecular_Weight>
129.93014

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule923
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.2387   -0.8917    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
M  END
> <Name>
Molecule923

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
930

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
750

> <KregionPAH_Count>
0

> <Molecular_Weight>
165.18914

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule924
  MOLSOFT 08121118112D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.1036  -10.5515    0.0000 Cl  0  0  0
    3.0470   -9.9827    0.0000 C   0  0  0
    3.0014   -8.4825    0.0000 C   0  0  0
    1.6799   -7.7711    0.0000 N   0  0  0
    1.6343   -6.2710    0.0000 C   0  0  0
    0.3129   -5.5595    0.0000 C   0  0  0
    0.2673   -4.0594    0.0000 C   0  0  0
   -1.0542   -3.3479    0.0000 N   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 N   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 N   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 10 15  1
 15 16  2
 16 17  1
 17 18  2
  9 18  1
 18 19  1
 19 20  2
 20 21  1
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 17 26  1
 21 26  2
M  END
> <Name>
Molecule924

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
931

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1167

> <KregionPAH_Count>
0

> <Molecular_Weight>
364.87124

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule927
  MOLSOFT 08121118112D

 32 35  0  0  0  0  0  0  0  0999 V2000
    3.9478   -4.3673    0.0000 C   0  0  0
    5.1074   -4.3655    0.0000 O   0  0  0
    5.8353   -5.6200    0.0000 C   0  0  0
    5.1107   -6.8754    0.0000 C   0  0  0
    5.8356   -8.1306    0.0000 C   0  0  0
    5.1131   -9.3882    0.0000 N   0  0  0
    5.8401  -10.6430    0.0000 S   0  0  0
    5.2625  -11.6486    0.0000 O   0  0  0
    6.9998  -10.6410    0.0000 O   0  0  0
    6.4219  -11.6461    0.0000 C   0  0  0
    7.2851   -8.1304    0.0000 C   0  0  0
    8.0097   -6.8751    0.0000 C   0  0  0
    7.2848   -5.6198    0.0000 C   0  0  0
    8.0124   -4.3651    0.0000 N   0  0  0
    9.4627   -4.3670    0.0000 C   0  0  0
   10.1992   -3.1186    0.0000 C   0  0  0
    9.4860   -1.8567    0.0000 C   0  0  0
   10.2225   -0.6083    0.0000 C   0  0  0
   11.6722   -0.6217    0.0000 C   0  0  0
   12.3853   -1.8837    0.0000 C   0  0  0
   11.6488   -3.1321    0.0000 C   0  0  0
   12.3620   -4.3940    0.0000 N   0  0  0
   11.6256   -5.6247    0.0000 C   0  0  0
   12.3386   -6.9042    0.0000 C   0  0  0
   13.4981   -6.9186    0.0000 C   0  0  0
   11.6021   -8.1527    0.0000 C   0  0  0
   10.1524   -8.1392    0.0000 C   0  0  0
    9.4393   -6.8773    0.0000 C   0  0  0
   10.1760   -5.6112    0.0000 C   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  2
  7 10  1
  5 11  2
 11 12  1
 12 13  2
  3 13  1
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 16 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 24 26  1
 26 27  2
 27 28  1
 28 29  2
 15 29  1
 23 29  1
 19 31  1
 30 31  2
 30 32  2
M  CHG  2  30   1  32  -1
M  END
> <Name>
Molecule927

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
1

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
935

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3469

> <KregionPAH_Count>
0

> <Molecular_Weight>
448.4976

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule928
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 F   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
    0.0000    3.0008    0.0000 C   0  0  3
    1.2121    3.8625    0.0000 C   0  0  0
    0.7463    5.2884    0.0000 C   0  0  0
   -0.7537    5.2860    0.0000 C   0  0  0
   -1.2149    3.8587    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  5  9  1
  4 10  1
 10 11  2
 10 12  1
 12 13  1
  2 13  1
 13 14  2
M  END
> <Name>
Molecule928

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
936

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
181

> <KregionPAH_Count>
0

> <Molecular_Weight>
200.16706

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule929
  MOLSOFT 08121118112D

  3  3  0  0  0  0  0  0  0  0999 V2000
   -0.7500   -0.4330    0.0000 C   0  0  0
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 N   0  0  0
  1  2  1
  2  3  1
  1  3  1
M  END
> <Name>
Molecule929

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
937

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
256

> <KregionPAH_Count>
0

> <Molecular_Weight>
43.0678

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule932
  MOLSOFT 08121118112D

 13 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.3190    0.0000 O   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  1 13  1
  8 13  1
M  END
> <Name>
Molecule932

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
941

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3030

> <KregionPAH_Count>
0

> <Molecular_Weight>
168.19132

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule933
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  8 10  1
M  END
> <Name>
Molecule933

> <AcidHalide_Count>
1

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
942

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3121

> <KregionPAH_Count>
0

> <Molecular_Weight>
154.59358

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule934
  MOLSOFT 08121118112D

  5  5  0  0  0  0  0  0  0  0999 V2000
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 N   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  1  5  1
M  END
> <Name>
Molecule934

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
943

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2338

> <KregionPAH_Count>
0

> <Molecular_Weight>
71.12096

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule935
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  8 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
M  END
> <Name>
Molecule935

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
944

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
928

> <KregionPAH_Count>
0

> <Molecular_Weight>
211.25912

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule936
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.5966   -2.7008    0.0000 C   0  0  0
    2.5991   -1.5008    0.0000 C   0  0  3
    3.2352   -0.2689    0.0000 C   0  0  0
    3.9838   -1.5688    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  2  4  1
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
M  END
> <Name>
Molecule936

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
945

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
609

> <KregionPAH_Count>
0

> <Molecular_Weight>
134.1751

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule940
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.3606   -2.8684    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 O   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 S   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -0.9991    2.7132    0.0000 N   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
 10 11  1
 11 12  2
  3 12  1
  6 12  1
M  END
> <Name>
Molecule940

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
949

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3131

> <KregionPAH_Count>
0

> <Molecular_Weight>
180.22692

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule943
  MOLSOFT 08121118112D

 17 20  0  0  0  0  0  0  0  0999 V2000
    0.3835    4.2546    0.0000 N   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 15 16  1
 11 16  1
 16 17  2
  4 17  1
  8 17  1
M  END
> <Name>
Molecule943

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
952

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1444

> <KregionPAH_Count>
1

> <Molecular_Weight>
217.26524

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule945
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  1
M  END
> <Name>
Molecule945

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
954

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
492

> <KregionPAH_Count>
0

> <Molecular_Weight>
144.21143

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule951
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  2  7  1
M  END
> <Name>
Molecule951

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
960

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2153

> <KregionPAH_Count>
0

> <Molecular_Weight>
101.14694

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule953
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
   -6.0444    0.6398    0.0000 O   0  0  0
   -5.0292    0.0000    0.0000 C   0  0  0
   -3.7072    0.6322    0.0000 O   0  0  0
   -2.4140    0.0000    0.0000 C   0  0  0
   -1.0921    0.6322    0.0000 C   0  0  0
   -1.0921    2.1266    0.0000 C   0  0  0
    0.1437    2.8738    0.0000 C   0  0  0
    1.4657    2.1266    0.0000 C   0  0  0
    1.4657    0.6322    0.0000 N   0  0  0
    2.7876    0.0000    0.0000 C   0  0  0
    2.8164   -1.5806    0.0000 C   0  0  0
    1.4657   -2.3278    0.0000 C   0  0  0
    0.1437   -1.5806    0.0000 C   0  0  0
   -1.0921   -2.3278    0.0000 C   0  0  0
   -2.4140   -1.5806    0.0000 C   0  0  0
   -3.7072   -2.3278    0.0000 C   0  0  0
   -5.0292   -1.5806    0.0000 C   0  0  0
    0.1437    0.0000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  2
  4 15  1
 15 16  1
 16 17  2
  2 17  1
 13 18  2
  5 18  1
  9 18  1
M  END
> <Name>
Molecule953

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
962

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2274

> <KregionPAH_Count>
0

> <Molecular_Weight>
241.2851

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule954
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 N   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  2  7  1
M  END
> <Name>
Molecule954

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
963

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3875

> <KregionPAH_Count>
0

> <Molecular_Weight>
97.07212

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule955
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
    5.2796    2.4932    0.0000 Cl  0  0  0
    4.1078    2.7520    0.0000 C   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  0
   -3.6811    0.3133    0.0000 C   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    1.1095   -0.5221    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  3 17  1
 16 18  1
  5 18  2
 12 18  1
M  END
> <Name>
Molecule955

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
964

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3621

> <KregionPAH_Count>
0

> <Molecular_Weight>
250.72224

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule957
  MOLSOFT 08121118112D

 48 53  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -3.8758    6.0130    0.0000 C   0  0  0
   -3.8669    7.5130    0.0000 C   0  0  0
   -2.5634    8.2553    0.0000 C   0  0  0
   -1.2688    7.4976    0.0000 C   0  0  0
   -1.2777    5.9976    0.0000 C   0  0  0
   -2.5545    9.7560    0.0000 C   0  0  0
   -3.8479   10.5158    0.0000 C   0  0  0
   -3.8366   12.0158    0.0000 C   0  0  0
   -2.5320   12.7560    0.0000 C   0  0  0
   -1.2386   11.9963    0.0000 C   0  0  0
   -1.2499   10.4963    0.0000 C   0  0  0
   -2.5176   14.2568    0.0000 N   0  0  0
   -1.2112   14.9956    0.0000 N   0  0  0
   -1.1969   16.4963    0.0000 C   0  0  0
   -2.5012   17.2616    0.0000 C   0  0  0
   -3.5463   16.6718    0.0000 N   0  0  0
   -2.4825   18.7588    0.0000 C   0  0  0
   -1.1586   19.4910    0.0000 C   0  0  0
    0.1284   18.7262    0.0000 C   0  0  0
    1.4341   19.4585    0.0000 C   0  0  0
    2.7211   18.6937    0.0000 C   0  0  0
    2.7023   17.1966    0.0000 C   0  0  0
    1.3967   16.4642    0.0000 C   0  0  0
    1.3817   15.2643    0.0000 O   0  0  0
    0.1097   17.2290    0.0000 C   0  0  0
    4.0301   19.4279    0.0000 S   0  0  0
    4.0459   20.6278    0.0000 O   0  0  0
    5.0616   18.8146    0.0000 O   0  0  0
    5.0770   20.0143    0.0000 O   0  0  0
    3.8926   -1.4991    0.0000 S   0  0  0
    3.8934   -2.6991    0.0000 O   0  0  0
    4.9317   -0.8987    0.0000 O   0  0  0
    4.9322   -2.0986    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
  5 11  1
 11 12  2
  2 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
 18 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 21 26  1
 24 27  1
 27 28  2
 28 29  1
 29 30  2
 30 31  1
 30 32  1
 32 33  2
 33 34  1
 34 35  2
 35 36  1
 36 37  2
 37 38  1
 38 39  1
 38 40  2
 29 40  1
 34 40  1
 36 41  1
 41 42  2
 41 43  2
 41 44  1
  7 45  1
 45 46  2
 45 47  2
 45 48  1
M  END
> <Name>
Molecule957

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
966

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4001

> <KregionPAH_Count>
0

> <Molecular_Weight>
684.69836

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
2

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule958
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
M  END
> <Name>
Molecule958

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
967

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3676

> <KregionPAH_Count>
0

> <Molecular_Weight>
126.96926

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule960
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.0274   -3.5152    0.0000 C   0  0  0
    3.0410   -2.3153    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 N   0  3  0
    0.4558   -2.2973    0.0000 C   0  0  0
    0.4512   -3.7980    0.0000 C   0  0  0
   -0.8472   -4.5490    0.0000 C   0  0  0
   -0.8461   -6.0490    0.0000 C   0  0  0
    0.4535   -6.7980    0.0000 C   0  0  0
    1.7520   -6.0471    0.0000 C   0  0  0
    1.7509   -4.5471    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -4.4670   -2.1497    0.0000 N   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    4.1036    2.7856    0.0000 N   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  4 11  1
 11 12  2
 12 13  1
 13 14  1
 13 15  2
 15 16  1
 16 17  2
 11 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 21 23  1
 23 24  2
  3 24  1
 18 24  1
M  CHG  1   3   1
M  END
> <Name>
Molecule960

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
969

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3983

> <KregionPAH_Count>
0

> <Molecular_Weight>
314.4036

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule962
  MOLSOFT 08121118112D

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.7998    0.0000    0.0000 C   0  0  0
   22.0998    0.7500    0.0000 C   0  0  0
   23.3998    0.0000    0.0000 C   0  0  0
   23.3998   -1.2000    0.0000 C   0  0  0
   24.6998    0.7500    0.0000 C   0  0  0
   25.9998    0.0000    0.0000 C   0  0  0
   27.2998    0.7500    0.0000 C   0  0  0
   28.5998    0.0000    0.0000 C   0  0  0
   28.5998   -1.2000    0.0000 C   0  0  0
   29.8998    0.7500    0.0000 C   0  0  0
   31.1998    0.0000    0.0000 C   0  0  0
   32.4998    0.7500    0.0000 C   0  0  0
   33.7997    0.0000    0.0000 C   0  0  0
   33.7997   -1.2000    0.0000 C   0  0  0
   35.0997    0.7500    0.0000 C   0  0  0
   36.3997    0.0000    0.0000 C   0  0  0
   37.6997    0.7500    0.0000 C   0  0  0
   38.9997    0.0000    0.0000 C   0  0  0
   40.0391    0.5997    0.0000 C   0  0  0
   38.9997   -1.2000    0.0000 C   0  0  0
   16.8999    1.9500    0.0000 C   0  0  0
   11.6999    1.9500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 19 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 24 26  1
 26 27  2
 27 28  1
 28 29  2
 29 30  1
 29 31  1
 31 32  1
 32 33  1
 33 34  2
 34 35  1
 34 36  1
 14 37  1
 10 38  1
  6 39  1
  2 40  1
M  END
> <Name>
Molecule962

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
971

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
292

> <KregionPAH_Count>
0

> <Molecular_Weight>
536.87263

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule963
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -2.6004   -2.9949    0.0000 C   0  0  0
   -3.9021   -3.7405    0.0000 C   0  0  0
   -4.9392   -3.1369    0.0000 Cl  0  0  0
   -3.9072   -5.2404    0.0000 C   0  0  0
   -2.6108   -5.9949    0.0000 C   0  0  0
   -1.3092   -5.2494    0.0000 C   0  0  0
   -0.0136   -6.0070    0.0000 C   0  0  0
   -0.0195   -7.2070    0.0000 O   0  0  0
    1.0288   -5.4125    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 13 15  2
 15 16  1
 16 17  2
 11 17  1
 17 18  1
 18 19  2
 18 20  1
M  END
> <Name>
Molecule963

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
972

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3916

> <KregionPAH_Count>
0

> <Molecular_Weight>
291.68649

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule964
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  1
  7  9  2
  2  9  1
M  END
> <Name>
Molecule964

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
973

> <Kazius>
1

> <KaziusExpAmes>
0
0

> <KaziusIndex>
1028
3289

> <KregionPAH_Count>
0

> <Molecular_Weight>
126.11004

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule965
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 S   0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0
   -3.6383    2.0999    0.0000 O   0  0  0
   -2.5998    3.0012    0.0000 N   0  0  0
   -3.8995    3.7516    0.0000 C   0  0  0
   -4.0404    5.2322    0.0000 N   0  0  0
   -5.5083    5.5410    0.0000 C   0  0  0
   -6.2556    4.2405    0.0000 C   0  0  0
   -5.2496    3.1278    0.0000 S   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  8 10  2
  8 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 12 16  1
M  END
> <Name>
Molecule965

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
1

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
974

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1176

> <KregionPAH_Count>
0

> <Molecular_Weight>
255.31666

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule967
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
M  END
> <Name>
Molecule967

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
976

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1222

> <KregionPAH_Count>
0

> <Molecular_Weight>
147.99001

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule969
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 P   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    1.5608   -0.6002    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  3  6  1
  6  7  1
M  END
> <Name>
Molecule969

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
978

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3638

> <KregionPAH_Count>
0

> <Molecular_Weight>
124.07552

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule970
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.3394    0.1503    0.0000 O   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
M  END
> <Name>
Molecule970

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
979

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3859

> <KregionPAH_Count>
0

> <Molecular_Weight>
58.07914

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule971
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.4282    1.9853    0.0000 O   0  0  0
    4.1626    0.8150    0.0000 C   0  0  0
    2.7318    0.3704    0.0000 C   0  0  3
    1.5048    1.2733    0.0000 O   0  0  0
    0.3010    0.3704    0.0000 C   0  0  3
    0.7408   -1.0186    0.0000 C   0  0  3
   -0.4399   -1.9215    0.0000 O   0  0  0
   -1.6669   -1.0186    0.0000 C   0  0  0
   -3.1485   -1.3659    0.0000 N   0  0  0
   -4.1672    0.0000    0.0000 C   0  0  0
   -5.3578   -0.1497    0.0000 N   0  0  0
   -3.6810    1.1807    0.0000 C   0  0  0
   -2.2225    1.5280    0.0000 C   0  0  0
   -1.2039    0.3704    0.0000 N   0  0  0
    2.2688   -1.0186    0.0000 C   0  0  3
    2.9704   -1.9921    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2  3
 10 12  1
 12 13  2
 13 14  1
  5 14  1
  8 14  1
  6 15  1
  3 15  1
 15 16  1
M  END
> <Name>
Molecule971

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
980

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2537

> <KregionPAH_Count>
0

> <Molecular_Weight>
225.20133

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule972
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 S   0  0  0
  1  2  1
  2  3  1
  3  4  1
M  END
> <Name>
Molecule972

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
981

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
364

> <KregionPAH_Count>
0

> <Molecular_Weight>
78.13343

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule973
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -9.0967    3.7462    0.0000 N   0  3  0
   -9.0951    4.9462    0.0000 O   0  0  0
  -10.1370    3.1480    0.0000 O   0  5  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 13 16  1
 16 17  2
 16 18  1
  7 19  1
 19 20  2
  4 20  1
M  CHG  4   1  -1   2   1  16   1  18  -1
M  END
> <Name>
Molecule973

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
982

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2181

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.2402

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule974
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.8969    0.4545    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    4.9395   -1.3433    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
M  END
> <Name>
Molecule974

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
983

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3141

> <KregionPAH_Count>
0

> <Molecular_Weight>
165.18914

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule975
  MOLSOFT 08121118112D

 25 29  0  0  0  0  0  0  0  0999 V2000
    3.2667    3.8052    0.0000 O   0  0  0
    2.1832    4.3211    0.0000 S   0  0  0
    2.0886    5.5173    0.0000 O   0  0  0
    3.1718    5.0013    0.0000 O   0  0  0
    0.9472    3.4697    0.0000 O   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 19 20  1
 20 21  2
 21 22  1
 22 23  2
  6 23  1
 23 24  1
  9 24  1
 24 25  2
 12 25  1
 20 25  1
M  END
> <Name>
Molecule975

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
984

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2793

> <KregionPAH_Count>
1

> <Molecular_Weight>
348.37187

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule976
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    8.8720  -14.9572    0.0000 C   0  0  0
    7.9710  -13.9741    0.0000 C   0  0  0
    6.6692  -14.2632    0.0000 C   0  0  0
    7.5702  -15.2460    0.0000 C   0  0  0
    8.4714  -12.3831    0.0000 O   0  0  0
    7.3446  -11.1535    0.0000 C   0  0  0
    6.0428  -11.4427    0.0000 O   0  0  0
    7.8450   -9.5625    0.0000 C   0  0  3
    9.1468   -9.2734    0.0000 N   0  0  0
    6.7182   -8.3330    0.0000 C   0  0  0
    7.2186   -6.7421    0.0000 N   0  0  0
    6.0917   -5.5125    0.0000 N   0  3  0
    5.1907   -4.5293    0.0000 N   0  5  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  2
  8  6  1
  8  9  1
  8 10  1
 10 11  1
 11 12  2
 12 13  2
M  CHG  2  12   1  13  -1
M  END
> <Name>
Molecule976

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1
1

> <HansenIndex>
985
1844

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
921

> <KregionPAH_Count>
0

> <Molecular_Weight>
186.21166

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule977
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  2
  3  9  1
  9 10  1
M  END
> <Name>
Molecule977

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
986

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3067

> <KregionPAH_Count>
0

> <Molecular_Weight>
137.17903

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule978
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    8.2749    4.1977    0.0000 C   0  0  0
    8.6766    2.7918    0.0000 C   0  0  0
    7.6322    1.6871    0.0000 C   0  0  0
    6.1861    2.0486    0.0000 C   0  0  0
    5.7442    3.4947    0.0000 C   0  0  0
    6.8288    4.5592    0.0000 C   0  0  0
    4.3383    3.8563    0.0000 C   0  0  0
    3.9366    5.3024    0.0000 C   0  0  0
    2.4905    5.7041    0.0000 C   0  0  0
    1.4059    4.5994    0.0000 C   0  0  0
    1.8478    3.1332    0.0000 C   0  0  0
    3.2939    2.7516    0.0000 C   0  0  0
    3.6956    1.3256    0.0000 C   0  0  0
    2.6512    0.2410    0.0000 C   0  0  0
    3.0529   -1.2453    0.0000 C   0  0  0
    2.0085   -2.2897    0.0000 C   0  0  0
    2.4102   -3.7558    0.0000 N   0  0  0
    3.8161   -4.0973    0.0000 C   0  0  0
    4.8605   -3.0529    0.0000 C   0  0  0
    4.4588   -1.6068    0.0000 C   0  0  0
    5.5434   -0.4619    0.0000 C   0  0  0
    5.1015    0.9440    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
 20 21  1
 21 22  2
  4 22  1
 13 22  1
M  END
> <Name>
Molecule978

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
987

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1021

> <KregionPAH_Count>
0

> <Molecular_Weight>
279.33461

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule981
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.3560    1.3452    0.0000 N   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 S   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.0825    2.3453    0.0000 Cl  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  8 10  1
  5 10  1
 10 11  2
  2 11  1
M  END
> <Name>
Molecule981

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
990

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
287

> <KregionPAH_Count>
0

> <Molecular_Weight>
184.646

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule983
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    7.5299    2.6823    0.0000 Cl  0  0  0
    6.4140    2.2411    0.0000 C   0  0  0
    6.1942    0.7573    0.0000 C   0  0  0
    4.7992    0.2058    0.0000 C   0  0  0
    3.6284    1.1358    0.0000 C   0  0  0
    3.8440    2.6219    0.0000 C   0  0  0
    5.2389    3.1734    0.0000 C   0  0  0
    2.1968    0.6852    0.0000 C   0  0  0
    0.9876    1.5922    0.0000 N   0  0  0
   -0.2419    0.7054    0.0000 C   0  0  0
   -1.7333    0.7457    0.0000 S   0  0  0
   -2.1968   -0.7054    0.0000 C   0  0  0
   -0.9876   -1.5720    0.0000 C   0  0  0
    0.2217   -0.7054    0.0000 N   0  0  0
    1.7333   -0.7256    0.0000 C   0  0  0
    2.6107   -1.9399    0.0000 N   0  0  0
    3.8045   -1.8182    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 10 14  1
 14 15  1
  8 15  2
 15 16  1
 16 17  2
M  END
> <Name>
Molecule983

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
992

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3654

> <KregionPAH_Count>
0

> <Molecular_Weight>
263.70283

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule985
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.2535   -9.7611    0.0000 C   0  0  0
    1.5502   -8.7888    0.0000 C   0  0  0
    2.1626   -7.4186    0.0000 C   0  0  3
    3.3562   -7.2953    0.0000 C   0  0  0
    1.2830   -6.2026    0.0000 N   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    3.0890   -4.7091    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 N   0  3  0
   -1.0432    3.3727    0.0000 O   0  0  0
    1.0350    3.3761    0.0000 O   0  5  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 10 14  2
 12 15  1
 15 16  2
 15 17  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule985

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
994

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2314

> <KregionPAH_Count>
0

> <Molecular_Weight>
238.23986

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule986
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.0037    2.7002    0.0000 O   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  2 16  1
 11 16  1
M  END
> <Name>
Molecule986

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
995

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2131

> <KregionPAH_Count>
0

> <Molecular_Weight>
208.21212

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule988
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    1.7765    3.6824    0.0000 C   0  0  0
    0.7316    3.0922    0.0000 O   0  0  0
    0.7168    1.5915    0.0000 C   0  0  0
   -0.5831    0.8382    0.0000 C   0  0  0
   -2.0045    1.2999    0.0000 C   0  0  0
   -2.8792    0.0850    0.0000 C   0  0  0
   -2.0045   -1.1298    0.0000 O   0  0  0
   -0.5831   -0.6682    0.0000 C   0  0  0
    0.7168   -1.4214    0.0000 N   0  0  0
    1.9924   -0.6682    0.0000 C   0  0  0
    3.3044   -1.4214    0.0000 C   0  0  0
    4.6043   -0.6682    0.0000 C   0  0  0
    4.6043    0.8382    0.0000 C   0  0  0
    3.3044    1.5915    0.0000 C   0  0  0
    1.9924    0.8382    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  4  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  3 15  1
 10 15  1
M  END
> <Name>
Molecule988

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
997

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1864

> <KregionPAH_Count>
0

> <Molecular_Weight>
199.20536

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule992
  MOLSOFT 08121118112D

  3  2  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.3394    0.1503    0.0000 Br  0  0  0
  1  2  1
  2  3  1
M  END
> <Name>
Molecule992

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1001

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1445

> <KregionPAH_Count>
0

> <Molecular_Weight>
108.9651

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule994
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Br  0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
M  END
> <Name>
Molecule994

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1003

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1907

> <KregionPAH_Count>
0

> <Molecular_Weight>
138.99108

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule998
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 N   0  3  0
   -3.6380    2.1004    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  3
M  CHG  1   8   1
M  END
> <Name>
Molecule998

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1007

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2226

> <KregionPAH_Count>
0

> <Molecular_Weight>
119.14388

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule999
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.8794   -2.3165    0.0000 C   0  0  0
    3.0000   -1.5000    0.0000 C   0  0  0
    3.2700   -0.2800    0.0000 C   0  0  0
    2.3500    0.5600    0.0000 C   0  0  3
    1.8300    1.7000    0.0000 O   0  0  0
    0.4800    2.1800    0.0000 C   0  0  3
   -0.9500    1.3800    0.0000 C   0  0  3
   -1.8901    2.1258    0.0000 O   0  0  0
   -1.3600    0.0000    0.0000 C   0  0  3
   -2.5600    0.0000    0.0000 O   0  0  0
   -0.1200    0.7200    0.0000 C   0  0  3
   -0.7765   -0.2845    0.0000 C   0  0  0
    0.0000    3.5900    0.0000 C   0  0  3
   -0.9700    4.7600    0.0000 C   0  0  0
    0.5000    5.0000    0.0000 O   0  0  0
    1.1400    0.1900    0.0000 C   0  0  3
   -0.1964   -0.4997    0.0000 C   0  0  0
   -0.2543   -1.6983    0.0000 O   0  0  0
    0.8800   -1.0200    0.0000 C   0  0  3
    0.3998   -2.1197    0.0000 O   0  0  0
    1.8000   -1.8800    0.0000 C   0  0  0
    1.5330   -3.0499    0.0000 O   0  0  0
  1  2  1
  2  3  2
  4  3  1
  4  5  1
  6  5  1
  6  7  1
  7  8  1
  7  9  1
  9 10  1
  9 11  1
 11 12  1
 11 13  1
  6 13  1
 13 14  1
 14 15  1
 13 15  1
 11 16  1
  4 16  1
 16 17  1
 17 18  1
 16 19  1
 19 20  1
 19 21  1
  2 21  1
 21 22  2
M  END
> <Name>
Molecule999

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1008

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4062

> <KregionPAH_Count>
0

> <Molecular_Weight>
312.31509

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1000
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  5  0
    2.6003   -1.4977    0.0000 N   0  3  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.0432   -3.5994    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1000

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1009

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2282

> <KregionPAH_Count>
0

> <Molecular_Weight>
171.58104

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1005
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
    3.4342   -0.5401    0.0000 O   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  2 19  1
 19 20  1
  5 20  1
 20 21  2
  8 21  1
 16 21  1
M  END
> <Name>
Molecule1005

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1014

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3713

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.30867

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1006
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
M  END
> <Name>
Molecule1006

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1015

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3617

> <KregionPAH_Count>
0

> <Molecular_Weight>
58.1222

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1007
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -4.9506    0.8952    0.0000 C   0  0  0
   -3.9122    1.4966    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2928    2.6973    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  2
 10 11  1
 11 12  2
  6 12  1
 12 13  1
  3 13  2
 13 14  1
M  END
> <Name>
Molecule1007

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
1

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1016

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3081

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.24101

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1009
  MOLSOFT 08121118112D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4694   -2.5190    0.0000 O   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 N   0  0  0
    3.7372    0.8244    0.0000 N   0  0  0
    3.7372   -0.6045    0.0000 N   0  0  0
    5.0387   -1.3529    0.0000 N   0  0  0
    6.3375   -0.6009    0.0000 C   0  0  0
    7.6387   -1.3489    0.0000 C   0  0  0
    8.9379   -0.5992    0.0000 C   0  0  0
   10.2368   -1.3494    0.0000 C   0  0  0
   10.2366   -2.8494    0.0000 C   0  0  0
    8.9374   -3.5992    0.0000 C   0  0  0
    7.6385   -2.8490    0.0000 C   0  0  0
   11.5347   -3.6027    0.0000 N   0  3  0
   11.5327   -4.8027    0.0000 O   0  0  0
   12.5750   -3.0047    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  3 11  1
 11 12  1
 12 13  2
 13 14  1
  2 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
 20 23  1
 23 24  2
 23 25  1
M  CHG  2  23   1  25  -1
M  END
> <Name>
Molecule1009

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1018

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
904

> <KregionPAH_Count>
0

> <Molecular_Weight>
334.289

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1010
  MOLSOFT 08121118112D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.2604    4.6358    0.0000 C   0  0  0
    3.3007    4.0378    0.0000 C   0  0  3
    4.5988    4.7911    0.0000 C   0  0  0
    4.5964    6.2919    0.0000 C   0  0  0
    5.8945    7.0453    0.0000 C   0  0  0
    5.8925    8.2453    0.0000 O   0  0  0
    6.9348    6.4473    0.0000 O   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    0.8030   -0.3650    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  3
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  3
   -5.2209   -2.4390    0.0000 O   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3
   -1.6930    0.8167    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  3
    0.8068    3.7185    0.0000 O   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    2.0413    2.9885    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  2  8  1
  8  9  1
  9 10  1
 11 10  1
 11 12  1
 12 13  1
 13 14  1
 15 14  1
 15 16  1
 17 16  1
 17 18  1
 17 19  1
 19 20  1
 21 20  1
 15 21  1
 21 22  1
 21 23  1
 12 23  1
 23 24  1
 25 24  1
 25 26  1
 25 27  1
  8 27  1
 11 27  1
 27 28  1
M  END
> <Name>
Molecule1010

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1019

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2197

> <KregionPAH_Count>
0

> <Molecular_Weight>
392.572

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
3

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1011
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Br  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
M  END
> <Name>
Molecule1011

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1020

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
845

> <KregionPAH_Count>
0

> <Molecular_Weight>
233.10386

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1012
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -4.6549    0.8867    0.0000 O   0  5  0
   -3.6187    1.4919    0.0000 N   0  3  0
   -3.6251    2.6919    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.0907   -2.3426    0.0000 Cl  0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 S   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  2
 10 11  1
 11 12  1
  7 12  1
 12 13  2
  4 13  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1012

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1021

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
900

> <KregionPAH_Count>
0

> <Molecular_Weight>
214.62891

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1016
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  2
  3  9  1
  9 10  1
  7 11  1
 11 12  2
 11 13  1
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule1016

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1025

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1663

> <KregionPAH_Count>
0

> <Molecular_Weight>
183.16466

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1019
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -5.3914   -0.5742    0.0000 C   0  0  0
   -4.3376    0.0000    0.0000 C   0  0  3
   -3.0570   -0.8262    0.0000 C   0  0  0
   -1.7557    0.0000    0.0000 C   0  0  3
   -1.7557    1.3839    0.0000 C   0  0  3
   -0.4751    2.1275    0.0000 C   0  0  0
    0.7849    1.3839    0.0000 C   0  0  0
    2.1895    1.8383    0.0000 C   0  0  0
    3.0570    0.6403    0.0000 N   0  0  0
    4.5555    0.6338    0.0000 C   0  0  0
    5.3125    1.9297    0.0000 C   0  0  0
    6.5125    1.9243    0.0000 C   0  0  0
    2.1895   -0.5370    0.0000 C   0  0  0
    2.4993   -1.9623    0.0000 C   0  0  0
    0.8262   -3.0570    0.0000 C   0  0  0
   -0.4338   -2.3134    0.0000 C   0  0  0
   -0.4751   -0.8262    0.0000 C   0  0  0
    0.8056    0.0000    0.0000 C   0  0  0
   -3.0570    2.1275    0.0000 N   0  0  0
   -4.3376    1.3839    0.0000 C   0  0  0
   -3.0671    3.6284    0.0000 C   0  0  0
   -3.0752    4.8284    0.0000 N   0  0  0
  2  1  1
  2  3  1
  4  3  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  2
  9 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
  4 17  1
 17 18  2
  7 18  1
 13 18  1
  5 19  1
 19 20  1
  2 20  1
 19 21  1
 21 22  3
M  END
> <Name>
Molecule1019

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1028

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2829

> <KregionPAH_Count>
0

> <Molecular_Weight>
291.39014

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1021
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.9694   -4.8621    0.0000 N   0  0  0
   -0.4775   -3.7676    0.0000 C   0  0  0
   -1.1797   -2.7945    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 N   0  3  0
   -1.0432    3.3727    0.0000 O   0  0  0
    1.0350    3.3761    0.0000 O   0  5  0
    1.8954   -4.8324    0.0000 C   0  0  0
    1.4190   -6.2413    0.0000 O   0  0  0
    2.6325   -7.1230    0.0000 C   0  0  0
    3.8460   -6.2414    0.0000 C   0  0  0
    3.3825   -4.8148    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
  6 10  2
  8 11  1
 11 12  2
 11 13  1
  4 14  1
 14 15  1
 15 16  1
 16 17  2
 17 18  1
 14 18  2
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule1021

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1030

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
285

> <KregionPAH_Count>
0

> <Molecular_Weight>
248.19162

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1023
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    5.2000   -1.2000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
  5  7  1
  7  8  1
  7  9  1
  9 10  1
  9 11  1
 11 12  1
M  END
> <Name>
Molecule1023

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1032

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1371

> <KregionPAH_Count>
0

> <Molecular_Weight>
182.17175

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1025
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 Br  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  4  6  1
M  END
> <Name>
Molecule1025

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1034

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
19

> <KregionPAH_Count>
0

> <Molecular_Weight>
148.9859

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1026
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 S   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    5.1876   -6.0124    0.0000 C   0  0  0
    5.1824   -7.5124    0.0000 C   0  0  0
    3.8808   -8.2579    0.0000 C   0  0  0
    2.5844   -7.5034    0.0000 C   0  0  0
    2.5895   -6.0034    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  1 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
M  END
> <Name>
Molecule1026

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1035

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2349

> <KregionPAH_Count>
0

> <Molecular_Weight>
214.32596

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1030
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -2.5134   -2.7038    0.0000 O   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  2
 17 18  1
  9 18  1
 18 19  2
  2 19  1
  6 19  1
M  END
> <Name>
Molecule1030

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1039

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3262

> <KregionPAH_Count>
0

> <Molecular_Weight>
244.28728

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1031
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.0761   -5.0822    0.0000 Cl  0  0  0
   -0.0372   -4.4818    0.0000 C   0  0  0
   -0.0368   -2.9810    0.0000 C   0  0  0
    1.2626   -2.2300    0.0000 N   0  0  0
    2.5609   -2.9829    0.0000 C   0  0  0
    2.5589   -4.4838    0.0000 C   0  0  0
    3.5970   -5.0858    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 P   0  0  0
    2.3233   -0.1247    0.0000 O   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  4  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
  8 14  1
M  END
> <Name>
Molecule1031

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1040

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3326

> <KregionPAH_Count>
0

> <Molecular_Weight>
261.08596

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
2

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1033
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
M  END
> <Name>
Molecule1033

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1042

> <Kazius>
1

> <KaziusExpAmes>
1
1

> <KaziusIndex>
538
3124

> <KregionPAH_Count>
0

> <Molecular_Weight>
123.15246

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1034
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 S   0  0  0
    1.0531    2.0753    0.0000 O   0  0  0
   -1.0530    2.0754    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.5205   -6.1100    0.0000 O   0  0  0
   -2.0570   -7.5366    0.0000 C   0  0  0
   -0.5570   -7.5366    0.0000 C   0  0  0
   -0.0934   -6.1100    0.0000 C   0  0  0
   -2.9351   -8.7506    0.0000 N   0  3  0
   -2.4454   -9.8461    0.0000 O   0  0  0
   -4.1287   -8.6272    0.0000 O   0  5  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  4  6  2
  4  7  1
  7  8  1
  8  9  1
  2  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 12 16  2
 14 17  1
 17 18  2
 17 19  1
M  CHG  2  17   1  19  -1
M  END
> <Name>
Molecule1034

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1043

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2794

> <KregionPAH_Count>
0

> <Molecular_Weight>
287.29231

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1035
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.5978    2.7002    0.0000 N   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 N   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    2.6015    2.7002    0.0000 O   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
 14 15  1
 15 16  1
 15 17  2
 10 17  1
 17 18  1
 18 19  2
 18 20  1
  2 20  1
  7 20  2
M  END
> <Name>
Molecule1035

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1044

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2628

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.24019

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1037
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
M  END
> <Name>
Molecule1037

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1046

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3840

> <KregionPAH_Count>
0

> <Molecular_Weight>
84.11642

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1039
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  0
   -2.6109   -7.4996    0.0000 C   0  0  0
   -3.9117   -8.2482    0.0000 C   0  0  0
   -3.9170   -9.7482    0.0000 C   0  0  0
   -5.2186  -10.4937    0.0000 C   0  0  0
   -6.5150   -9.7392    0.0000 C   0  0  0
   -6.5099   -8.2392    0.0000 C   0  0  0
   -5.2082   -7.4937    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
M  END
> <Name>
Molecule1039

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1048

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1913

> <KregionPAH_Count>
0

> <Molecular_Weight>
253.2958

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1040
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
M  END
> <Name>
Molecule1040

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1049

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1337

> <KregionPAH_Count>
0

> <Molecular_Weight>
143.18516

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1044
  MOLSOFT 08121118112D

 38 45  0  0  0  0  0  0  0  0999 V2000
   -5.0370    0.9636    0.0000 C   0  0  0
   -3.9900    1.5500    0.0000 C   0  0  0
   -3.9600    3.1000    0.0000 C   0  0  0
   -2.6200    3.8800    0.0000 C   0  0  0
   -2.6161    5.0800    0.0000 O   0  0  0
   -1.3000    3.1000    0.0000 C   0  0  0
    0.0200    3.8800    0.0000 C   0  0  0
    0.0200    5.0800    0.0000 O   0  0  0
    1.3400    3.1000    0.0000 C   0  0  0
    2.6700    3.8800    0.0000 C   0  0  0
    2.6680    5.0800    0.0000 O   0  0  0
    4.0100    3.1000    0.0000 C   0  0  0
    4.0100    1.5500    0.0000 C   0  0  0
    5.0503    0.9518    0.0000 O   0  0  0
    2.6700    0.7700    0.0000 C   0  0  0
    2.6400   -0.7700    0.0000 C   0  0  0
    3.9700   -1.5500    0.0000 C   0  0  0
    5.0151   -0.9603    0.0000 O   0  0  0
    3.9500   -3.1000    0.0000 C   0  0  0
    2.6200   -3.8800    0.0000 C   0  0  0
    2.6200   -5.0800    0.0000 O   0  0  0
    1.2900   -3.1000    0.0000 C   0  0  0
    0.0000   -3.8800    0.0000 C   0  0  0
    0.0061   -5.0800    0.0000 O   0  0  0
   -1.3200   -3.1000    0.0000 C   0  0  0
   -2.6400   -3.8800    0.0000 C   0  0  0
   -2.6303   -5.0800    0.0000 O   0  0  0
   -4.0100   -3.1000    0.0000 C   0  0  0
   -4.0100   -1.5500    0.0000 C   0  0  0
   -5.0493   -0.9502    0.0000 C   0  0  0
   -2.6600   -0.7700    0.0000 C   0  0  0
   -2.6600    0.7700    0.0000 C   0  0  0
   -1.3200    1.5500    0.0000 C   0  0  0
    0.0000    0.7700    0.0000 C   0  0  0
    1.3400    1.5500    0.0000 C   0  0  0
    0.0000   -0.7700    0.0000 C   0  0  0
   -1.3400   -1.5500    0.0000 C   0  0  0
    1.2900   -1.5500    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
 16 17  1
 17 18  1
 17 19  2
 19 20  1
 20 21  1
 20 22  2
 22 23  1
 23 24  2
 23 25  1
 25 26  2
 26 27  1
 26 28  1
 28 29  2
 29 30  1
 29 31  1
 31 32  1
  2 32  1
 32 33  2
  6 33  1
 33 34  1
 34 35  2
  9 35  1
 15 35  1
 34 36  1
 36 37  1
 25 37  1
 31 37  2
 36 38  2
 16 38  1
 22 38  1
M  END
> <Name>
Molecule1044

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1053

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2103

> <KregionPAH_Count>
0

> <Molecular_Weight>
504.44323

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
8

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1045
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  5  7  1
M  END
> <Name>
Molecule1045

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1054

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2629

> <KregionPAH_Count>
0

> <Molecular_Weight>
101.19

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1047
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    1.3497    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  3
M  END
> <Name>
Molecule1047

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1056

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2560

> <KregionPAH_Count>
0

> <Molecular_Weight>
81.11578

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1050
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    4.9372   -1.3609    0.0000 O   0  0  0
    3.9040    0.4424    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 S   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  5  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 12 20  1
 20 21  2
  9 21  1
M  END
> <Name>
Molecule1050

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1059

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
165

> <KregionPAH_Count>
0

> <Molecular_Weight>
301.3602

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1051
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    5.2030   -1.5008    0.0000 C   0  0  0
    6.2431   -2.0994    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  4  3  1
  4  5  1
  4  6  1
  6  7  1
  7  8  1
  6  9  1
  9 10  1
M  END
> <Name>
Molecule1051

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1060

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1979

> <KregionPAH_Count>
0

> <Molecular_Weight>
146.22732

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1052
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.8920   -4.9577    0.0000 C   0  0  0
    3.8934   -3.7577    0.0000 N   0  0  0
    2.5949   -3.0050    0.0000 C   0  0  0
    1.5548   -3.6035    0.0000 O   0  0  0
    2.5966   -1.5042    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8990   -0.7582    0.0000 C   0  0  0
    3.9042    0.7419    0.0000 C   0  0  0
    5.2058    1.4875    0.0000 C   0  0  0
    6.5023    0.7331    0.0000 C   0  0  0
    6.4972   -0.7669    0.0000 C   0  0  0
    5.1956   -1.5125    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  5 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
M  END
> <Name>
Molecule1052

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1061

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3325

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.27376

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1053
  MOLSOFT 08121118112D

 10 12  0  0  0  0  0  0  0  0999 V2000
   -5.4597    1.1658    0.0000 C   0  0  0
   -4.1773    1.9429    0.0000 C   0  0  0
   -2.8950    1.2046    0.0000 C   0  0  3
   -1.5349    0.5440    0.0000 O   0  0  0
   -2.8950   -0.2914    0.0000 C   0  0  3
   -4.1773   -1.0298    0.0000 C   0  0  0
   -5.4597   -0.2914    0.0000 C   0  0  3
   -6.7589   -1.0426    0.0000 C   0  0  3
   -8.1798   -1.0007    0.0000 C   0  0  0
   -7.4264   -2.2977    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  5  4  1
  3  5  1
  5  6  1
  7  6  1
  7  1  1
  7  8  1
  8  9  1
  9 10  1
  8 10  1
M  END
> <Name>
Molecule1053

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1062

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2292

> <KregionPAH_Count>
0

> <Molecular_Weight>
140.17967

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
2

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1054
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
M  END
> <Name>
Molecule1054

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1063

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2722

> <KregionPAH_Count>
0

> <Molecular_Weight>
112.5569

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1055
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
  9 11  1
  6 12  1
 12 13  2
 12 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule1055

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1064

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
776

> <KregionPAH_Count>
0

> <Molecular_Weight>
272.25608

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1057
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  5  0
    2.6003   -1.4977    0.0000 N   0  3  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 S   0  0  0
   -1.3039   -3.7494    0.0000 S   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  0
   -2.6103   -7.1988    0.0000 Cl  0  0  0
   -3.6460   -5.3970    0.0000 Cl  0  0  0
   -0.2688   -5.8520    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 12 16  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1057

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1066

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
152

> <KregionPAH_Count>
0

> <Molecular_Weight>
316.61185

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
5

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1059
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  3
   -3.9492    0.8772    0.0000 O   0  0  0
   -4.9546    1.9903    0.0000 C   0  0  3
   -6.4441    1.8282    0.0000 C   0  0  0
   -6.9288    0.7305    0.0000 O   0  0  0
   -4.2067    3.2905    0.0000 C   0  0  3
   -4.6965    4.3860    0.0000 O   0  0  0
   -2.7390    2.9810    0.0000 C   0  0  3
   -1.8437    3.7801    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  2  8  1
  9  6  1
  9 10  1
 11 10  1
 11 12  1
 12 13  1
 11 14  1
 14 15  1
 14 16  1
  9 16  1
 16 17  1
M  END
> <Name>
Molecule1059

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1068

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4319

> <KregionPAH_Count>
0

> <Molecular_Weight>
243.21662

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1061
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -6.2488    8.0983    0.0000 C   0  0  0
   -5.2087    7.4998    0.0000 N   0  0  0
   -4.1706    8.1016    0.0000 C   0  0  0
   -5.2057    5.9989    0.0000 C   0  0  0
   -3.9048    5.2504    0.0000 C   0  0  0
   -3.9017    3.7496    0.0000 N   0  0  0
   -2.6009    3.0010    0.0000 C   0  0  0
   -1.5627    3.6028    0.0000 O   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 S   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  2
 14 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
 21 22  1
 22 23  1
  9 23  1
 13 23  2
M  END
> <Name>
Molecule1061

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1070

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
587

> <KregionPAH_Count>
0

> <Molecular_Weight>
326.41271

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1062
  MOLSOFT 08121118112D

 30 34  0  0  0  0  0  0  0  0999 V2000
   -3.9839   -6.3120    0.0000 C   0  0  0
   -5.0200   -5.7066    0.0000 C   0  0  0
   -5.0260   -6.9066    0.0000 C   0  0  0
   -6.0621   -6.3015    0.0000 O   0  0  0
   -5.0117   -4.2058    0.0000 C   0  0  0
   -3.7083   -3.4618    0.0000 C   0  0  0
   -3.7000   -1.9600    0.0000 C   0  0  0
   -4.9200   -1.2600    0.0000 C   0  0  0
   -4.9200    0.1300    0.0000 C   0  0  0
   -3.7000    0.8300    0.0000 C   0  0  0
   -3.7021    2.0300    0.0000 O   0  0  0
   -2.4700    0.1300    0.0000 C   0  0  0
   -1.2400    0.8300    0.0000 C   0  0  0
   -1.2421    2.0300    0.0000 O   0  0  0
    0.0000    0.1300    0.0000 C   0  0  0
    1.2100    0.8300    0.0000 C   0  0  0
    1.2058    2.0300    0.0000 O   0  0  0
    2.4400    0.1300    0.0000 C   0  0  0
    2.4400   -1.2600    0.0000 C   0  0  0
    3.5400   -1.8300    0.0000 O   0  0  0
    4.6600   -1.1100    0.0000 C   0  0  3
    5.7400   -1.8300    0.0000 O   0  0  0
    6.8400   -1.1100    0.0000 C   0  0  0
    6.8400    0.1300    0.0000 C   0  0  0
    4.6600    0.1300    0.0000 C   0  0  3
    3.6206   -0.4697    0.0000 O   0  0  0
    1.2100   -1.9600    0.0000 C   0  0  0
    0.0000   -1.2600    0.0000 C   0  0  0
   -1.2400   -1.9600    0.0000 O   0  0  0
   -2.4700   -1.2600    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  1
 13 14  2
 13 15  1
 15 16  2
 16 17  1
 16 18  1
 18 19  2
 19 20  1
 21 20  1
 21 22  1
 22 23  1
 23 24  2
 25 24  1
 25 18  1
 21 25  1
 25 26  1
 19 27  1
 27 28  2
 15 28  1
 28 29  1
 29 30  1
  7 30  1
 12 30  2
M  END
> <Name>
Molecule1062

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1071

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1169

> <KregionPAH_Count>
0

> <Molecular_Weight>
412.38939

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1063
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 Br  0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.0432   -3.5994    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  1
M  END
> <Name>
Molecule1063

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1072

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2772

> <KregionPAH_Count>
0

> <Molecular_Weight>
263.95712

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1064
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.9395   -1.3433    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
M  END
> <Name>
Molecule1064

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1073

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
191

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.14732

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1066
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    3.8056   -3.8679    0.0000 C   0  0  0
    3.3372   -5.2929    0.0000 C   0  0  0
    1.8372   -5.2877    0.0000 N   0  0  0
    1.3786   -3.8595    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  1  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  8 12  1
M  END
> <Name>
Molecule1066

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1075

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3172

> <KregionPAH_Count>
0

> <Molecular_Weight>
158.19979

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1068
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    5.4992   -2.5362    0.0000 C   0  0  0
    5.2526   -1.3618    0.0000 C   0  0  0
    6.2524   -0.2436    0.0000 C   0  0  0
    7.7433   -0.3919    0.0000 C   0  0  0
    8.6194    0.8266    0.0000 C   0  0  0
    9.8135    0.7078    0.0000 O   0  0  0
    5.4979    1.0528    0.0000 S   0  0  0
    4.0317    0.7359    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 N   0  3  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  3  7  1
  7  8  1
  8  9  2
  2  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 14 16  2
 16 17  1
 11 17  2
 17 18  1
M  CHG  1   9   1
M  END
> <Name>
Molecule1068

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1077

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4028

> <KregionPAH_Count>
0

> <Molecular_Weight>
265.35457

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1069
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
    0.0000    3.0008    0.0000 C   0  0  3
    1.2121    3.8625    0.0000 C   0  0  0
    0.7463    5.2884    0.0000 C   0  0  3
    1.4501    6.2603    0.0000 O   0  0  0
   -0.7537    5.2860    0.0000 C   0  0  3
   -1.6387    6.4949    0.0000 C   0  0  0
   -2.8318    6.3658    0.0000 O   0  0  0
   -1.2149    3.8587    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  5  4  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  1
 10 11  1
  9 12  1
  5 12  1
  4 13  1
 13 14  2
 13 15  1
 15 16  1
  2 16  1
 16 17  2
M  END
> <Name>
Molecule1069

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1078

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4098

> <KregionPAH_Count>
0

> <Molecular_Weight>
242.22856

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1070
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.7766    2.9348    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
   -2.1825    3.6364    0.0000 N   0  3  0
   -1.4519    4.5883    0.0000 O   0  0  0
   -3.3722    3.7936    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 13 18  1
 18 19  2
  2 19  1
 10 19  1
  3 20  1
 20 21  2
 20 22  1
M  CHG  2  20   1  22  -1
M  END
> <Name>
Molecule1070

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1079

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
765

> <KregionPAH_Count>
0

> <Molecular_Weight>
287.31202

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1072
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -3.9016   -3.4406    0.0000 C   0  0  0
   -3.8950   -2.2406    0.0000 N   0  0  0
   -4.9310   -1.6352    0.0000 C   0  0  0
   -2.5914   -1.4965    0.0000 C   0  0  3
   -2.5914    0.0000    0.0000 C   0  0  0
   -1.2957    0.7482    0.0000 C   0  0  0
   -1.2957    2.2447    0.0000 C   0  0  0
    0.0000    3.0112    0.0000 C   0  0  0
    1.2957    2.2447    0.0000 C   0  0  0
    1.2957    0.7482    0.0000 C   0  0  0
    2.5914    0.0000    0.0000 C   0  0  0
    2.5914   -1.4965    0.0000 C   0  0  0
    1.2957   -2.2629    0.0000 C   0  0  0
    0.0000   -1.4965    0.0000 C   0  0  0
   -1.2957   -2.2629    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  4  2  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
  4 15  1
 14 16  2
  6 16  1
 10 16  1
M  END
> <Name>
Molecule1072

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1081

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1649

> <KregionPAH_Count>
0

> <Molecular_Weight>
211.30218

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1074
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.6060   -6.0003    0.0000 C   0  0  0
   -2.6060   -7.5003    0.0000 C   0  0  0
   -1.3070   -8.2503    0.0000 C   0  0  0
   -0.0080   -7.5003    0.0000 C   0  0  0
   -0.0079   -6.0003    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
M  END
> <Name>
Molecule1074

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1084

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3880

> <KregionPAH_Count>
0

> <Molecular_Weight>
214.21669

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1076
  MOLSOFT 08121118112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.3393    0.1503    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
M  END
> <Name>
Molecule1076

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1086

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2028

> <KregionPAH_Count>
0

> <Molecular_Weight>
192.25424

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1077
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 N   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  7 12  1
 12 13  2
 13 14  1
  5 14  1
 14 15  2
  2 15  1
M  END
> <Name>
Molecule1077

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1087

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1976

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.23189

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1079
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 F   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
M  END
> <Name>
Molecule1079

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1089

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
793

> <KregionPAH_Count>
0

> <Molecular_Weight>
147.14904

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1081
  MOLSOFT 08121118112D

 24 28  0  0  0  0  0  0  0  0999 V2000
    3.5118    2.7005    0.0000 O   0  0  0
    2.9511    1.6395    0.0000 C   0  0  0
    3.8256    0.4372    0.0000 C   0  0  0
    3.0604   -0.8526    0.0000 C   0  0  0
    1.4865   -0.9181    0.0000 C   0  0  0
    0.7214   -2.2079    0.0000 C   0  0  0
    1.4428   -3.5195    0.0000 C   0  0  0
    0.7214   -4.8311    0.0000 C   0  0  0
   -0.7870   -4.7874    0.0000 C   0  0  0
   -1.5302   -3.4758    0.0000 C   0  0  0
   -0.7651   -2.2079    0.0000 C   0  0  0
   -1.5084   -0.8963    0.0000 C   0  0  0
   -2.9074   -0.8526    0.0000 C   0  0  0
   -3.8474    0.4372    0.0000 C   0  0  0
   -2.8418    1.7488    0.0000 C   0  0  0
   -1.5084    1.7051    0.0000 C   0  0  0
   -0.7433    2.9949    0.0000 C   0  0  0
    0.7651    2.9949    0.0000 C   0  0  0
    1.5084    1.6832    0.0000 C   0  0  0
    0.7433    0.3716    0.0000 C   0  0  0
   -0.7433    0.3935    0.0000 C   0  0  0
   -3.5565   -2.2077    0.0000 N   0  3  0
   -4.7528   -2.3016    0.0000 O   0  0  0
   -2.8773   -3.1970    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  2 19  1
 19 20  1
  5 20  1
 20 21  2
 12 21  1
 16 21  1
 13 22  1
 22 23  2
 22 24  1
M  CHG  2  22   1  24  -1
M  END
> <Name>
Molecule1081

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1091

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
87

> <KregionPAH_Count>
0

> <Molecular_Weight>
313.30623

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
5

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1082
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.4530   -2.0330    0.0000 O   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    3.7889    0.0269    0.0000 O   0  0  0
    1.7138    1.2033    0.0000 S   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 O   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0
    6.0699   -6.0824    0.0000 C   0  0  0
    7.5383   -6.3884    0.0000 C   0  0  0
    8.0077   -7.8131    0.0000 C   0  0  0
    7.0085   -8.9319    0.0000 C   0  0  0
    5.5400   -8.6260    0.0000 C   0  0  0
    5.0707   -7.2013    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  4 13  1
  8 13  1
  2 14  1
 14 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
M  END
> <Name>
Molecule1082

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1092

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3018

> <KregionPAH_Count>
0

> <Molecular_Weight>
299.34432

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1084
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 Cl  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6486   -1.3517    0.0000 Cl  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 Cl  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2928    2.6973    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  7 12  1
 12 13  2
  2 13  1
 13 14  1
M  END
> <Name>
Molecule1084

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1094

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1232

> <KregionPAH_Count>
0

> <Molecular_Weight>
265.95075

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1085
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -3.6251    2.6919    0.0000 C   0  0  0
   -3.6187    1.4919    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    3.7889    0.0269    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.0907   -2.3426    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  7  9  1
  9 10  2
 10 11  1
 10 12  1
  6 12  1
 12 13  1
M  END
> <Name>
Molecule1085

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1095

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1882

> <KregionPAH_Count>
0

> <Molecular_Weight>
177.20314

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1087
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    2.2047   -5.0521    0.0000 C   0  0  0
    1.9800   -3.5800    0.0000 N   0  0  0
    2.5400   -2.1300    0.0000 C   0  0  3
    1.0100   -2.3700    0.0000 C   0  0  3
    0.0900   -1.1500    0.0000 C   0  0  0
   -1.4500   -1.4000    0.0000 C   0  0  0
   -2.4300   -0.2100    0.0000 C   0  0  0
   -1.8700    1.2000    0.0000 C   0  0  0
   -0.3200    1.4400    0.0000 C   0  0  0
    0.5700    0.2700    0.0000 C   0  0  0
    2.1200    0.5100    0.0000 C   0  0  0
    2.6800    1.9200    0.0000 C   0  0  0
    4.2100    2.1600    0.0000 C   0  0  0
    5.1800    0.9500    0.0000 C   0  0  0
    4.6300   -0.4300    0.0000 C   0  0  0
    3.1000   -0.6700    0.0000 C   0  0  0
    1.0337   -5.9908    0.0000 C   0  0  0
    1.2579   -7.4740    0.0000 C   0  0  0
    0.0856   -8.4098    0.0000 C   0  0  0
   -1.3110   -7.8624    0.0000 C   0  0  0
   -1.5353   -6.3793    0.0000 C   0  0  0
   -0.3630   -5.4435    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  2  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  3 16  1
 11 16  1
  1 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
M  END
> <Name>
Molecule1087

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1097

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
234

> <KregionPAH_Count>
0

> <Molecular_Weight>
283.36638

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1088
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
    2.6873   -3.2041    0.0000 O   0  0  0
    2.4367   -2.0305    0.0000 C   0  0  0
    3.4400   -0.9078    0.0000 C   0  0  0
    4.9569   -0.9436    0.0000 C   0  0  0
    5.7333    0.3344    0.0000 C   0  0  0
    4.9928    1.6722    0.0000 C   0  0  0
    3.4758    1.6961    0.0000 C   0  0  0
    2.7114    0.3822    0.0000 C   0  0  0
    1.2542    0.0597    0.0000 C   0  0  0
    1.0750   -1.4214    0.0000 C   0  0  0
   -0.2747   -2.0305    0.0000 C   0  0  0
   -1.4930   -1.1228    0.0000 C   0  0  0
   -1.3258    0.3344    0.0000 C   0  0  0
   -2.5203    1.2542    0.0000 C   0  0  0
   -2.3530    2.7353    0.0000 C   0  0  0
   -0.9794    3.3444    0.0000 C   0  0  0
    0.2031    2.4367    0.0000 C   0  0  0
    0.0358    0.9436    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
  2 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  9 18  1
 13 18  1
M  END
> <Name>
Molecule1088

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1098

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1247

> <KregionPAH_Count>
0

> <Molecular_Weight>
230.2607

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1089
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.7393    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
M  END
> <Name>
Molecule1089

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1099

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3176

> <KregionPAH_Count>
0

> <Molecular_Weight>
156.30826

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1090
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 I   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  3
   -2.7390    2.9810    0.0000 C   0  0  0
   -4.2067    3.2905    0.0000 C   0  0  3
   -4.6965    4.3860    0.0000 O   0  0  0
   -4.9546    1.9903    0.0000 C   0  0  3
   -6.4441    1.8282    0.0000 C   0  0  0
   -6.9288    0.7305    0.0000 O   0  0  0
   -3.9492    0.8772    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  2  8  1
  8  9  1
 10  6  1
 10 11  1
 12 11  1
 12 13  1
 12 14  1
 14 15  1
 15 16  1
 14 17  1
 10 17  1
M  END
> <Name>
Molecule1090

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1100

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4300

> <KregionPAH_Count>
0

> <Molecular_Weight>
353.11374

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1092
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.9991    2.7132    0.0000 N   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.1852   -2.6281    0.0000 C   0  0  3
    3.6393   -2.9446    0.0000 O   0  0  0
    3.7662   -4.4393    0.0000 C   0  0  3
    5.0469   -5.2169    0.0000 C   0  0  0
    5.0212   -6.4166    0.0000 O   0  0  0
    2.3840   -5.0218    0.0000 C   0  0  0
    1.4028   -3.8873    0.0000 C   0  0  3
    0.2065   -3.9814    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
  6 10  1
 11 10  1
 11 12  1
 13 12  1
 13 14  1
 14 15  1
 13 16  1
 17 16  1
 11 17  1
 17 18  1
M  END
> <Name>
Molecule1092

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1102

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4141

> <KregionPAH_Count>
0

> <Molecular_Weight>
251.24192

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1094
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 Cl  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Cl  0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
M  END
> <Name>
Molecule1094

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1104

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
761

> <KregionPAH_Count>
0

> <Molecular_Weight>
128.98514

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1095
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  1
 10 11  1
M  END
> <Name>
Molecule1095

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1105

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3885

> <KregionPAH_Count>
0

> <Molecular_Weight>
162.1406

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1098
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
M  END
> <Name>
Molecule1098

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1108

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1483

> <KregionPAH_Count>
0

> <Molecular_Weight>
108.14112

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1100
  MOLSOFT 08121118112D

  5  5  0  0  0  0  0  0  0  0999 V2000
   -3.0804   -0.5737    0.0000 F   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  3  5  1
M  END
> <Name>
Molecule1100

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1110

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
246

> <KregionPAH_Count>
0

> <Molecular_Weight>
76.0696

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1101
  MOLSOFT 08121118112D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.6073    2.0051    0.0000 O   0  0  0
    2.6048    3.0051    0.0000 C   0  0  0
    3.6428    3.6073    0.0000 O   0  0  0
    1.3030    3.7519    0.0000 C   0  0  0
    1.3019    5.2519    0.0000 C   0  0  0
    0.0023    6.0009    0.0000 C   0  0  0
   -1.2962    5.2499    0.0000 C   0  0  0
   -1.2951    3.7499    0.0000 C   0  0  0
    0.0046    3.0009    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -4.9360    1.3500    0.0000 Br  0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -4.9360   -1.3500    0.0000 O   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 Br  0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    4.9360   -1.3500    0.0000 O   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 Br  0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 Br  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
 15 17  1
 17 18  2
 11 18  1
 18 19  1
 19 20  1
 20 21  2
 21 22  1
 21 23  1
 23 24  1
 23 25  2
 25 26  1
 25 27  1
 27 28  2
 10 28  1
 20 28  1
 17 29  1
M  END
> <Name>
Molecule1101

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1111

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4199

> <KregionPAH_Count>
0

> <Molecular_Weight>
647.89051

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1104
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 S   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  1
  9 11  2
  4 11  1
M  END
> <Name>
Molecule1104

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
15

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1114

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
170.2321

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1105
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -2.6854    4.3067    0.0000 O   0  5  0
   -1.4854    4.2995    0.0000 N   0  3  0
   -0.8795    5.3353    0.0000 O   0  0  0
   -0.7433    2.9949    0.0000 C   0  0  0
    0.7651    2.9949    0.0000 C   0  0  0
    1.5084    1.6832    0.0000 C   0  0  0
    2.9511    1.6395    0.0000 C   0  0  0
    3.8256    0.4372    0.0000 C   0  0  0
    3.0604   -0.8526    0.0000 C   0  0  0
    1.4865   -0.9181    0.0000 C   0  0  0
    0.7214   -2.2079    0.0000 C   0  0  0
    1.4428   -3.5195    0.0000 C   0  0  0
    0.7214   -4.8311    0.0000 C   0  0  0
   -0.7870   -4.7874    0.0000 C   0  0  0
   -1.5302   -3.4758    0.0000 C   0  0  0
   -0.7651   -2.2079    0.0000 C   0  0  0
   -1.5084   -0.8963    0.0000 C   0  0  0
   -2.9074   -0.8526    0.0000 C   0  0  0
   -3.8474    0.4372    0.0000 C   0  0  0
   -2.8418    1.7488    0.0000 C   0  0  0
   -1.5084    1.7051    0.0000 C   0  0  0
   -0.7433    0.3935    0.0000 C   0  0  0
    0.7433    0.3716    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 11 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  4 21  1
 21 22  1
 17 22  1
 22 23  2
  6 23  1
 10 23  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1105

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1115

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1279

> <KregionPAH_Count>
0

> <Molecular_Weight>
301.3386

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1108
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.1385   -3.3418    0.0000 Cl  0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    2.3548    0.7651    0.0000 Cl  0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 O   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  4  6  1
  6  7  2
  6  8  1
  8  9  1
  3  9  1
M  END
> <Name>
Molecule1108

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1118

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3685

> <KregionPAH_Count>
0

> <Molecular_Weight>
166.99006

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1109
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -2.3421   -3.1476    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.6060   -6.0003    0.0000 C   0  0  0
   -3.6453   -5.4003    0.0000 O   0  0  0
   -2.6060   -7.5003    0.0000 C   0  0  0
   -3.6453   -8.1003    0.0000 Cl  0  0  0
   -1.3070   -8.2503    0.0000 C   0  0  0
   -0.0080   -7.5003    0.0000 C   0  0  0
    1.0312   -8.1004    0.0000 Cl  0  0  0
   -0.0079   -6.0003    0.0000 C   0  0  0
    1.0313   -5.4004    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  2  9  1
  9 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  1
 16 18  2
 18 19  1
 19 20  1
 19 21  2
 13 21  1
 21 22  1
M  END
> <Name>
Molecule1109

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1119

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
880

> <KregionPAH_Count>
0

> <Molecular_Weight>
401.45664

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1110
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
M  END
> <Name>
Molecule1110

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1120

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3187

> <KregionPAH_Count>
0

> <Molecular_Weight>
122.12464

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1111
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -5.2209   -2.4390    0.0000 O   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  3
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
    0.8212   -1.8067    0.0000 C   0  0  0
    0.8030   -0.3650    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  0
    3.2968    3.7367    0.0000 O   0  0  0
    2.0440    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  0
   -1.7609    2.5308    0.0000 C   0  0  0
   -1.7692    3.7308    0.0000 F   0  0  0
   -2.7962    1.9240    0.0000 F   0  0  0
   -2.8042    3.1238    0.0000 F   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  3
   -2.9356   -3.7732    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 13 15  1
 10 15  1
 15 16  2
 16 17  1
 17 18  2
  5 18  1
  9 18  1
 17 19  1
 19 20  1
 19 21  1
 19 22  1
 23  6  1
  2 23  1
 23 24  1
M  END
> <Name>
Molecule1111

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1121

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3228

> <KregionPAH_Count>
0

> <Molecular_Weight>
334.28922

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1112
  MOLSOFT 08121118112D

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  3
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.7998    0.0000    0.0000 C   0  0  0
   22.0998    0.7500    0.0000 C   0  0  0
   22.0998    1.9500    0.0000 O   0  0  0
   23.3998    0.0000    0.0000 O   0  0  0
   24.4392    0.5997    0.0000 C   0  0  0
    7.8030   -1.5008    0.0000 O   0  0  0
    9.1038   -2.2494    0.0000 C   0  0  0
    9.1063   -3.4494    0.0000 O   0  0  0
   10.1420   -1.6476    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  2
 18 20  1
 20 21  1
  7 22  1
 22 23  1
 23 24  2
 23 25  1
M  END
> <Name>
Molecule1112

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1122

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2524

> <KregionPAH_Count>
0

> <Molecular_Weight>
354.52402

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1118
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8007    1.4864    0.0000 C   0  0  0
   -9.0971    0.7319    0.0000 C   0  0  0
   -9.0919   -0.7681    0.0000 C   0  0  0
   -7.7903   -1.5136    0.0000 C   0  0  0
   -6.4939   -0.7591    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1118

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1128

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2513

> <KregionPAH_Count>
0

> <Molecular_Weight>
253.25274

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1125
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -4.2918   -1.9628    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 N   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    2.9760   -1.9598    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.0464    3.5682    0.0000 N   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    4.2483    0.9031    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  2
  5 11  1
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 10 15  1
 15 16  1
  6 17  1
  2 17  2
M  END
> <Name>
Molecule1125

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1135

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2944

> <KregionPAH_Count>
0

> <Molecular_Weight>
227.26512

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1127
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -3.6410    3.5995    0.0000 C   0  0  0
   -2.6009    3.0010    0.0000 O   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0120   -3.0009    0.0000 N   0  0  0
    1.3173   -3.7417    0.0000 C   0  0  0
    1.3293   -5.2425    0.0000 C   0  0  0
    2.6346   -5.9832    0.0000 C   0  0  0
    2.6467   -7.4840    0.0000 N   0  0  0
    3.9520   -8.2248    0.0000 C   0  0  0
    3.9640   -9.7255    0.0000 C   0  0  0
    5.0077  -10.3178    0.0000 Cl  0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
  8 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 17 22  1
 22 23  2
 23 24  1
  3 24  1
  7 24  2
M  END
> <Name>
Molecule1127

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1137

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1940

> <KregionPAH_Count>
0

> <Molecular_Weight>
343.85048

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1128
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.7791    3.6578    0.0000 C   0  0  0
    3.8644    2.4608    0.0000 C   0  0  0
    2.6200    1.6200    0.0000 C   0  0  0
    1.5300    2.2500    0.0000 C   0  0  0
    0.0800    1.6900    0.0000 C   0  0  0
    0.1001    0.4902    0.0000 C   0  0  0
   -1.2700    2.1600    0.0000 C   0  0  3
   -2.3695    2.6407    0.0000 C   0  0  0
   -0.2587    2.8059    0.0000 O   0  0  0
   -2.5600    1.4700    0.0000 C   0  0  0
   -3.5943    2.0784    0.0000 O   0  0  0
   -2.5400    0.2400    0.0000 O   0  0  0
   -1.4200   -0.7900    0.0000 C   0  0  0
   -1.3900   -2.4900    0.0000 C   0  0  0
   -2.2900   -3.8500    0.0000 C   0  0  0
   -1.2400   -5.0900    0.0000 C   0  0  0
    0.3000   -4.4700    0.0000 N   0  0  0
    1.8500   -4.9000    0.0000 C   0  0  0
    2.7300   -3.4500    0.0000 C   0  0  0
    1.6800   -2.2700    0.0000 C   0  0  3
    1.5700   -0.8500    0.0000 O   0  0  0
    2.6500    0.0600    0.0000 C   0  0  0
    3.7429   -0.4355    0.0000 O   0  0  0
    0.1600   -2.8900    0.0000 C   0  0  3
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  7  5  1
  7  8  1
  7  9  1
  7 10  1
 10 11  2
 10 12  1
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 20 19  1
 20 21  1
 21 22  1
  3 22  1
 22 23  2
 20 24  1
 24 14  1
 24 17  1
M  END
> <Name>
Molecule1128

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1138

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4263

> <KregionPAH_Count>
0

> <Molecular_Weight>
333.37892

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1129
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -5.7645   -1.7275    0.0000 O   0  5  0
   -4.7184   -2.3153    0.0000 N   0  3  0
   -4.7047   -3.5152    0.0000 O   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 O   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    2.7896   -2.1497    0.0000 O   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  7 17  1
 12 17  1
  8 18  2
  4 18  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1129

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1139

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3367

> <KregionPAH_Count>
0

> <Molecular_Weight>
241.19897

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1130
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -0.3098   -3.5289    0.0000 C   0  0  0
    0.7255   -2.9221    0.0000 O   0  0  0
    0.7168   -1.4214    0.0000 C   0  0  0
    1.9924   -0.6682    0.0000 C   0  0  0
    3.3044   -1.4214    0.0000 O   0  0  0
    4.6043   -0.6682    0.0000 C   0  0  0
    5.6440   -1.2674    0.0000 O   0  0  0
    4.6043    0.8382    0.0000 C   0  0  0
    3.3044    1.5915    0.0000 C   0  0  0
    1.9924    0.8382    0.0000 C   0  0  0
    0.7168    1.5915    0.0000 C   0  0  0
   -0.5831    0.8382    0.0000 C   0  0  0
   -2.0045    1.2999    0.0000 C   0  0  0
   -2.8792    0.0850    0.0000 C   0  0  0
   -2.0045   -1.1298    0.0000 O   0  0  0
   -0.5831   -0.6682    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
  4 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  1
  3 16  1
 12 16  2
M  END
> <Name>
Molecule1130

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1140

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3487

> <KregionPAH_Count>
0

> <Molecular_Weight>
216.18951

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1131
  MOLSOFT 08121118112D

 20 19  0  0  0  0  0  0  0  0999 V2000
   12.9999   -1.2000    0.0000 N   0  0  0
   12.9999    0.0000    0.0000 C   0  0  3
   11.6999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
    9.0999    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    6.5030    2.2508    0.0000 C   0  0  0
    7.5431    2.8494    0.0000 S   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    1.9500    0.0000 O   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.3393    0.1503    0.0000 O   0  0  0
   14.2999    1.9500    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  8  7  1
  8  9  1
  9 10  1
  8 11  1
 11 12  2
 11 13  1
 13 14  1
 14 15  1
 15 16  2
 15 17  1
  2 18  1
 18 19  2
 18 20  1
M  END
> <Name>
Molecule1131

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1141

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4321

> <KregionPAH_Count>
0

> <Molecular_Weight>
307.32348

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1134
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 O   0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0
   -3.8933   -3.7570    0.0000 C   0  0  3
   -4.5642   -5.0103    0.0000 C   0  0  0
   -5.3141   -3.7112    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  3
    4.5642   -5.0103    0.0000 C   0  0  0
    5.3142   -3.7112    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
 10  9  1
 10 11  1
 11 12  1
 10 12  1
  7 13  2
  3 13  1
 14  1  1
 14 15  1
 15 16  1
 14 16  1
M  END
> <Name>
Molecule1134

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1144

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
485

> <KregionPAH_Count>
0

> <Molecular_Weight>
222.23716

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
2

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1136
  MOLSOFT 08121118112D

 11 13  0  0  0  0  0  0  0  0999 V2000
    1.4400    1.9200    0.0000 O   0  0  0
    1.4500    0.5600    0.0000 C   0  0  3
    1.4500   -0.8000    0.0000 C   0  0  0
    0.2500   -1.4900    0.0000 C   0  0  0
   -0.9200   -0.8000    0.0000 C   0  0  0
   -2.1100   -1.4900    0.0000 C   0  0  0
   -3.3000   -0.8000    0.0000 C   0  0  0
   -3.3000    0.5600    0.0000 C   0  0  0
   -2.1100    1.2400    0.0000 N   0  0  0
   -0.9200    0.5600    0.0000 C   0  0  0
    0.2500    1.2400    0.0000 C   0  0  3
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 11 10  1
 11  1  1
  2 11  1
M  END
> <Name>
Molecule1136

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1146

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3838

> <KregionPAH_Count>
0

> <Molecular_Weight>
145.15797

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1137
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.8969    0.4545    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    4.9395   -1.3433    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -0.0079   -6.0003    0.0000 C   0  0  0
   -0.0080   -7.5003    0.0000 C   0  0  0
   -1.3070   -8.2503    0.0000 C   0  0  0
   -2.6060   -7.5003    0.0000 C   0  0  0
   -2.6060   -6.0003    0.0000 C   0  0  0
   -3.9073   -5.2526    0.0000 C   0  0  0
   -4.9457   -5.8540    0.0000 O   0  0  0
   -3.9094   -4.0526    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 19 20  1
 20 21  2
 20 22  1
M  END
> <Name>
Molecule1137

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1147

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1780

> <KregionPAH_Count>
0

> <Molecular_Weight>
300.26288

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1138
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 P   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    2.5761    1.5169    0.0000 C   0  0  0
    2.5770    2.7169    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  4  8  1
  8  9  1
  9 10  1
M  END
> <Name>
Molecule1138

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1148

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
672

> <KregionPAH_Count>
0

> <Molecular_Weight>
166.15526

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1140
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.5395   -1.3388    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 O   0  0  0
    5.2003   -1.4932    0.0000 P   0  0  0
    5.2024   -2.6932    0.0000 O   0  0  0
    6.5256   -2.2578    0.0000 O   0  0  0
    6.5267   -3.4578    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6060   -2.9986    0.0000 C   0  0  0
    3.6472   -3.5953    0.0000 Br  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  3  7  1
  7  8  1
  8  9  2
  9 10  1
  8 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 11 17  1
 17 18  1
M  END
> <Name>
Molecule1140

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1150

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3591

> <KregionPAH_Count>
0

> <Molecular_Weight>
375.96776

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1141
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  6  8  1
  8  9  2
  2  9  1
  9 10  1
M  END
> <Name>
Molecule1141

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1151

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2411

> <KregionPAH_Count>
0

> <Molecular_Weight>
135.20622

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1142
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -2.5978    2.7002    0.0000 N   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -4.9360    1.3500    0.0000 Br  0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 Br  0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
 17 18  2
 17 19  1
  2 19  1
  8 19  2
M  END
> <Name>
Molecule1142

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1152

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
893

> <KregionPAH_Count>
0

> <Molecular_Weight>
381.01887

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1143
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
  -10.8803   -0.5596    0.0000 C   0  0  0
   -9.8420   -1.1611    0.0000 C   0  0  0
   -8.5406   -0.4135    0.0000 C   0  0  0
   -7.2420   -1.1658    0.0000 C   0  0  0
   -5.9406   -0.4182    0.0000 C   0  0  0
   -4.6420   -1.1706    0.0000 C   0  0  0
   -3.3407   -0.4229    0.0000 C   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  9  8  1
  9 10  1
 10 11  1
  9 11  1
M  END
> <Name>
Molecule1143

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1153

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1266

> <KregionPAH_Count>
0

> <Molecular_Weight>
156.2652

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1144
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.9414   -0.8890    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 S   0  0  0
    0.2457   -2.1212    0.0000 O   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  2
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  2  7  1
M  END
> <Name>
Molecule1144

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1154

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
365

> <KregionPAH_Count>
0

> <Molecular_Weight>
120.17011

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1145
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
   -1.2990   -5.2500    0.0000 C   0  0  3
   -2.3382   -5.8500    0.0000 O   0  0  0
    0.0000   -6.0000    0.0000 C   0  0  3
    0.0000   -7.2000    0.0000 O   0  0  0
    1.2991   -5.2500    0.0000 C   0  0  3
    2.5927   -4.5000    0.0000 O   0  0  0
    1.2991   -3.7500    0.0000 C   0  0  3
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 15 14  1
 15 16  1
 15 17  1
 17 18  1
 17 19  1
 19 20  1
 21 20  1
 19 21  1
 21 22  1
 14 22  1
 22 23  2
  3 23  1
 11 23  1
M  END
> <Name>
Molecule1145

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1155

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
675

> <KregionPAH_Count>
0

> <Molecular_Weight>
306.35511

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1149
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    5.9009   -2.6212    0.0000 C   0  0  0
    5.9025   -1.4212    0.0000 O   0  0  0
    4.6043   -0.6682    0.0000 C   0  0  0
    4.6043    0.8382    0.0000 C   0  0  0
    3.3044    1.5915    0.0000 C   0  0  0
    3.3133    3.0922    0.0000 O   0  0  0
    4.3558    3.6866    0.0000 C   0  0  0
    1.9924    0.8382    0.0000 C   0  0  0
    0.7168    1.5915    0.0000 N   0  0  0
   -0.5831    0.8382    0.0000 C   0  0  0
   -2.0045    1.2999    0.0000 O   0  0  0
   -2.8792    0.0850    0.0000 C   0  0  0
   -2.0045   -1.1298    0.0000 C   0  0  0
   -0.5831   -0.6682    0.0000 C   0  0  0
    0.7168   -1.4214    0.0000 C   0  0  0
    0.7316   -2.9221    0.0000 O   0  0  0
    1.7765   -3.5123    0.0000 C   0  0  0
    1.9924   -0.6682    0.0000 C   0  0  0
    3.3044   -1.4214    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  5  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 10 14  1
 14 15  2
 15 16  1
 16 17  1
 15 18  1
  8 18  1
 18 19  2
  3 19  1
M  END
> <Name>
Molecule1149

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1159

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3437

> <KregionPAH_Count>
0

> <Molecular_Weight>
259.25732

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1151
  MOLSOFT 08121118112D

 31 33  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -1.2777    5.9976    0.0000 C   0  0  0
   -1.2688    7.4976    0.0000 C   0  0  0
   -2.5634    8.2553    0.0000 C   0  0  0
   -3.8669    7.5130    0.0000 C   0  0  0
   -3.8757    6.0130    0.0000 C   0  0  0
   -5.1799    5.2703    0.0000 S   0  0  0
   -6.2160    5.8759    0.0000 O   0  0  0
   -5.1867    4.0704    0.0000 O   0  0  0
   -6.2224    4.6760    0.0000 O   0  0  0
   -2.5576    9.7561    0.0000 N   0  3  0
   -3.5941   10.3608    0.0000 O   0  0  0
   -1.5159   10.3517    0.0000 O   0  5  0
    3.8926   -1.4991    0.0000 S   0  0  0
    3.8934   -2.6991    0.0000 O   0  0  0
    4.9317   -0.8987    0.0000 O   0  0  0
    4.9322   -2.0986    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
  5 11  1
 11 12  2
  2 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
 20 21  1
 21 22  2
 21 23  2
 21 24  1
 18 25  1
 25 26  2
 25 27  1
  7 28  1
 28 29  2
 28 30  2
 28 31  1
M  CHG  2  25   1  27  -1
M  END
> <Name>
Molecule1151

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1161

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1855

> <KregionPAH_Count>
0

> <Molecular_Weight>
468.41787

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1152
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
M  END
> <Name>
Molecule1152

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1162

> <Kazius>
1

> <KaziusExpAmes>
1
1

> <KaziusIndex>
550
2042

> <KregionPAH_Count>
0

> <Molecular_Weight>
60.05526

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1153
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -5.7645   -1.7275    0.0000 O   0  5  0
   -4.7184   -2.3153    0.0000 N   0  3  0
   -4.7047   -3.5152    0.0000 O   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
    0.4500   -3.7982    0.0000 N   0  3  0
    1.4865   -4.4029    0.0000 O   0  0  0
   -0.5918   -4.3937    0.0000 O   0  5  0
    4.3482   -0.0817    0.0000 N   0  3  0
    5.3989    0.4980    0.0000 O   0  0  0
    4.3252   -1.2815    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
 15 16  1
  7 16  1
 16 17  2
  4 17  1
 15 18  1
 18 19  2
 18 20  1
 12 21  1
 21 22  2
 21 23  1
M  CHG  6   1  -1   2   1  18   1  20  -1  21   1  23  -1
M  END
> <Name>
Molecule1153

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1163

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2653

> <KregionPAH_Count>
0

> <Molecular_Weight>
313.22187

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
3

> <triazene_Count>
0

$$$$
Molecule1154
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.5291   -1.3672    0.0000 N   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
  7 13  1
  5 14  1
 14 15  2
  2 15  1
M  END
> <Name>
Molecule1154

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1164

> <Kazius>
1

> <KaziusExpAmes>
1
1

> <KaziusIndex>
3463
3927

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.26366

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1155
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
M  END
> <Name>
Molecule1155

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1165

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1024

> <KregionPAH_Count>
0

> <Molecular_Weight>
116.20463

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1156
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
   -5.5075    1.7075    0.0000 O   0  0  0
   -4.3418    1.9923    0.0000 C   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  3 16  1
 16 17  1
  6 17  1
 17 18  2
  9 18  1
 13 18  1
M  END
> <Name>
Molecule1156

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1166

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1771

> <KregionPAH_Count>
1

> <Molecular_Weight>
230.2607

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1157
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 S   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
M  END
> <Name>
Molecule1157

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1167

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2196

> <KregionPAH_Count>
0

> <Molecular_Weight>
116.18472

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1158
  MOLSOFT 08121118112D

 29 33  0  0  0  0  0  0  0  0999 V2000
   -3.9839   -6.3120    0.0000 C   0  0  0
   -5.0200   -5.7066    0.0000 C   0  0  0
   -5.0260   -6.9066    0.0000 C   0  0  0
   -6.0621   -6.3015    0.0000 O   0  0  0
   -5.0117   -4.2058    0.0000 C   0  0  0
   -3.7083   -3.4618    0.0000 C   0  0  0
   -3.7000   -1.9600    0.0000 C   0  0  0
   -4.9200   -1.2600    0.0000 C   0  0  0
   -4.9200    0.1300    0.0000 C   0  0  0
   -3.7000    0.8300    0.0000 C   0  0  0
   -3.7021    2.0300    0.0000 O   0  0  0
   -2.4700    0.1300    0.0000 C   0  0  0
   -1.2400    0.8300    0.0000 C   0  0  0
   -1.2421    2.0300    0.0000 O   0  0  0
    0.0000    0.1300    0.0000 C   0  0  0
    1.2100    0.8300    0.0000 C   0  0  0
    1.2058    2.0300    0.0000 O   0  0  0
    2.4400    0.1300    0.0000 C   0  0  0
    4.6600    0.1300    0.0000 C   0  0  3
    6.8400    0.1300    0.0000 C   0  0  0
    6.8400   -1.1100    0.0000 C   0  0  0
    5.7400   -1.8300    0.0000 O   0  0  0
    4.6600   -1.1100    0.0000 C   0  0  3
    3.5400   -1.8300    0.0000 O   0  0  0
    2.4400   -1.2600    0.0000 C   0  0  0
    1.2100   -1.9600    0.0000 C   0  0  0
    0.0000   -1.2600    0.0000 C   0  0  0
   -1.2400   -1.9600    0.0000 O   0  0  0
   -2.4700   -1.2600    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  1
 13 14  2
 13 15  1
 15 16  2
 16 17  1
 16 18  1
 19 18  1
 19 20  1
 20 21  2
 21 22  1
 23 22  1
 19 23  1
 23 24  1
 24 25  1
 18 25  2
 25 26  1
 26 27  2
 15 27  1
 27 28  1
 28 29  1
  7 29  1
 12 29  2
M  END
> <Name>
Molecule1158

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1168

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2328

> <KregionPAH_Count>
0

> <Molecular_Weight>
396.38999

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1159
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -5.2024    2.6932    0.0000 O   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8007    1.4864    0.0000 C   0  0  0
   -9.0971    0.7319    0.0000 C   0  0  0
   -9.0919   -0.7681    0.0000 C   0  0  0
   -7.7903   -1.5136    0.0000 C   0  0  0
   -6.4939   -0.7591    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
  7 18  1
 18 19  2
  4 19  1
M  END
> <Name>
Molecule1159

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1169

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1657

> <KregionPAH_Count>
0

> <Molecular_Weight>
251.32298

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1160
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -6.4893    4.9571    0.0000 C   0  0  0
   -6.4910    3.7571    0.0000 C   0  0  0
   -5.1928    3.0040    0.0000 O   0  0  0
   -5.1950    1.5032    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -4.9360   -1.3500    0.0000 O   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -2.5978    2.7002    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  2
 18 20  1
  9 20  1
 20 21  2
  5 21  1
 21 22  1
M  END
> <Name>
Molecule1160

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1170

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1946

> <KregionPAH_Count>
0

> <Molecular_Weight>
298.29006

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1161
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 P   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5903   -4.5339    0.0000 N   0  0  0
    1.2886   -5.2810    0.0000 C   0  0  0
    1.2848   -6.4810    0.0000 C   0  0  0
    0.2511   -4.6780    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 S   0  0  0
   -2.5956    2.7031    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  7  9  1
  4 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 14 17  1
 17 18  1
 17 19  2
 11 19  1
M  END
> <Name>
Molecule1161

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1171

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
870

> <KregionPAH_Count>
0

> <Molecular_Weight>
303.35744

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1163
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.1955    0.2934    0.0000 C   0  0  0
    3.9511   -0.8815    0.0000 N   0  0  0
    2.5987   -1.5004    0.0000 N   0  0  0
    2.7343   -2.9815    0.0000 C   0  0  0
    1.8365   -3.7777    0.0000 O   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  0
    4.9531   -1.9978    0.0000 C   0  0  0
    6.1467   -1.8743    0.0000 C   0  0  0
    4.8111   -4.6641    0.0000 N   0  0  0
    6.0045   -4.7897    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  2  7  1
  7  8  1
  6  9  1
  9 10  2
  3 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
M  END
> <Name>
Molecule1163

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1173

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
425

> <KregionPAH_Count>
0

> <Molecular_Weight>
217.22394

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1164
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 S   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 O   0  0  0
    2.5972    1.5031    0.0000 C   0  0  0
    3.6375    0.9049    0.0000 O   0  0  0
    2.5951    3.0039    0.0000 N   0  0  0
    3.8933    3.7570    0.0000 C   0  0  0
    3.8933    5.2571    0.0000 C   0  0  0
    5.1924    6.0071    0.0000 C   0  0  0
    6.4914    5.2571    0.0000 C   0  0  0
    6.4915    3.7571    0.0000 C   0  0  0
    5.1925    3.0071    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  2  7  1
  3  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
M  END
> <Name>
Molecule1164

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1174

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1326

> <KregionPAH_Count>
0

> <Molecular_Weight>
235.30211

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1165
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
M  END
> <Name>
Molecule1165

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1175

> <Kazius>
1

> <KaziusExpAmes>
1
1

> <KaziusIndex>
315
2682

> <KregionPAH_Count>
0

> <Molecular_Weight>
122.1677

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1167
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -4.9360   -1.3500    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  1
 13 15  2
  4 15  1
 15 16  1
 16 17  2
  2 17  1
 17 18  1
M  END
> <Name>
Molecule1167

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1177

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1953

> <KregionPAH_Count>
0

> <Molecular_Weight>
234.33551

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1168
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -5.1933    2.7032    0.0000 C   0  0  0
   -5.1950    1.5032    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.6009   -3.0010    0.0000 O   0  0  0
   -3.6410   -3.5995    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    2.6098    3.0009    0.0000 O   0  0  0
    3.6534    3.5933    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  5  8  2
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
 15 16  1
 16 17  1
 17 18  1
 16 19  2
 11 19  1
 19 20  1
 20 21  1
  8 21  1
 21 22  2
  3 22  1
M  END
> <Name>
Molecule1168

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1178

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3526

> <KregionPAH_Count>
0

> <Molecular_Weight>
302.27875

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1171
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -6.0246    0.0892    0.0000 O   0  5  0
   -5.2274   -0.8077    0.0000 N   0  3  0
   -5.6058   -1.9465    0.0000 O   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  4 17  1
 16 18  1
  6 18  2
 18 19  1
  9 19  1
 13 19  2
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1171

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1181

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
444

> <KregionPAH_Count>
1

> <Molecular_Weight>
249.26403

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1172
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    5.2000   -1.2000    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  2  8  1
  8  9  2
M  END
> <Name>
Molecule1172

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1182

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2364

> <KregionPAH_Count>
0

> <Molecular_Weight>
132.11792

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1173
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.9863   -7.1749    0.0000 C   0  0  0
    1.2830   -6.2026    0.0000 O   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    3.0890   -4.7091    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 N   0  3  0
   -1.0432    3.3727    0.0000 O   0  0  0
    1.0350    3.3761    0.0000 O   0  5  0
   -0.4775   -3.7676    0.0000 N   0  3  0
   -1.1797   -2.7945    0.0000 O   0  0  0
   -0.9694   -4.8621    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
  7 11  2
  9 12  1
 12 13  2
 12 14  1
  5 15  1
 15 16  2
 15 17  1
M  CHG  4  12   1  14  -1  15   1  17  -1
M  END
> <Name>
Molecule1173

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1183

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
227

> <KregionPAH_Count>
0

> <Molecular_Weight>
242.14244

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1176
  MOLSOFT 08121118112D

 27 31  0  0  0  0  0  0  0  0999 V2000
    5.3542   -7.9267    0.0000 C   0  0  0
    4.9776   -6.7873    0.0000 N   0  0  0
    3.5089   -6.4828    0.0000 C   0  0  0
    3.0382   -5.0586    0.0000 C   0  0  0
    4.0364   -3.9384    0.0000 N   0  0  0
    5.5050   -4.2433    0.0000 C   0  0  0
    5.9757   -5.6676    0.0000 C   0  0  0
    3.5610   -2.5149    0.0000 C   0  0  0
    4.5403   -1.4244    0.0000 C   0  0  0
    4.0729    0.0000    0.0000 C   0  0  0
    4.8653    0.9011    0.0000 O   0  0  0
    2.5595    0.2893    0.0000 C   0  0  0
    2.0921    1.7360    0.0000 N   0  0  0
    0.6232    2.0476    0.0000 C   0  0  0
    0.2391    3.1845    0.0000 C   0  0  0
   -0.3338    0.9348    0.0000 C   0  0  0
   -1.8473    0.9348    0.0000 C   0  0  0
   -2.8710    2.0476    0.0000 C   0  0  0
   -4.3400    1.7360    0.0000 C   0  0  0
   -4.8073    0.2671    0.0000 C   0  0  0
   -3.7613   -0.8235    0.0000 C   0  0  0
   -2.2924   -0.4674    0.0000 C   0  0  0
   -1.0683   -1.3576    0.0000 N   0  0  0
    0.0890   -0.4674    0.0000 C   0  0  0
    1.5802   -0.7790    0.0000 C   0  0  0
    2.0921   -2.2256    0.0000 C   0  0  0
    1.3075   -3.1336    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  2  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  2
 10 12  1
 12 13  1
 13 14  1
 14 15  1
 14 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
 22 23  1
 23 24  2
 16 24  1
 24 25  1
 12 25  2
 25 26  1
  8 26  1
 26 27  2
M  END
> <Name>
Molecule1176

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1186

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
99

> <KregionPAH_Count>
0

> <Molecular_Weight>
360.40909

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1177
  MOLSOFT 08121118112D

  7  8  0  0  0  0  0  0  0  0999 V2000
   -1.5349    0.5440    0.0000 O   0  0  0
   -2.8950    1.2046    0.0000 C   0  0  3
   -4.1773    1.9429    0.0000 C   0  0  0
   -5.4597    1.1658    0.0000 C   0  0  0
   -5.4597   -0.2914    0.0000 C   0  0  0
   -4.1773   -1.0298    0.0000 C   0  0  0
   -2.8950   -0.2914    0.0000 C   0  0  3
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  7  6  1
  7  1  1
  2  7  1
M  END
> <Name>
Molecule1177

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1187

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3521

> <KregionPAH_Count>
0

> <Molecular_Weight>
94.11124

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1180
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
   -1.9263    0.8890    0.0000 C   0  0  0
   -1.3605    2.3034    0.0000 C   0  0  0
   -1.9802    3.6640    0.0000 C   0  0  0
   -1.1180    4.9167    0.0000 C   0  0  0
    0.3637    4.7955    0.0000 C   0  0  0
    0.9968    3.3945    0.0000 C   0  0  0
    0.1347    2.1822    0.0000 C   0  0  0
    0.4715    0.7005    0.0000 C   0  0  0
    1.7646    0.0000    0.0000 C   0  0  0
    1.7646   -1.5491    0.0000 C   0  0  0
    0.4715   -2.3034    0.0000 C   0  0  0
    0.4715   -3.7987    0.0000 C   0  0  0
   -0.8082   -4.5530    0.0000 C   0  0  0
   -2.1014   -3.7987    0.0000 C   0  0  0
   -3.3945   -4.5530    0.0000 C   0  0  0
   -4.7012   -3.7987    0.0000 C   0  0  0
   -4.7012   -2.3034    0.0000 C   0  0  0
   -3.3945   -1.5356    0.0000 C   0  0  0
   -2.1014   -2.3034    0.0000 C   0  0  0
   -0.8082   -1.5356    0.0000 C   0  0  0
   -0.8082    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 19 20  1
 11 20  1
 20 21  2
  1 21  1
  8 21  1
M  END
> <Name>
Molecule1180

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1190

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
170

> <KregionPAH_Count>
1

> <Molecular_Weight>
266.33585

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1181
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
M  END
> <Name>
Molecule1181

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1191

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1805

> <KregionPAH_Count>
0

> <Molecular_Weight>
143.18516

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1182
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -3.9072    2.7019    0.0000 O   0  0  0
   -3.9091    1.5019    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  6 11  1
 11 12  2
  3 12  1
M  END
> <Name>
Molecule1182

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1192

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
755

> <KregionPAH_Count>
0

> <Molecular_Weight>
159.18456

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1184
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  2
  5 11  1
M  END
> <Name>
Molecule1184

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1194

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
421

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.14732

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1185
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
  6 12  1
M  END
> <Name>
Molecule1185

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1195

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
419

> <KregionPAH_Count>
0

> <Molecular_Weight>
165.18913

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1190
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Br  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Br  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Br  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Br  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Br  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Br  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  1
  5  7  2
  7  8  1
  7  9  1
  9 10  1
  9 11  2
  2 11  1
 11 12  1
M  END
> <Name>
Molecule1190

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1200

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3683

> <KregionPAH_Count>
0

> <Molecular_Weight>
551.4882

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1192
  MOLSOFT 08121118112D

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 N   0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0
   -2.3421    3.1476    0.0000 O   0  0  0
   -1.3070    5.2502    0.0000 N   0  0  0
   -2.6078    5.9988    0.0000 C   0  0  0
   -2.6103    7.1988    0.0000 C   0  0  0
   -3.6482    6.5968    0.0000 C   0  0  0
   -3.6460    5.3969    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  3
   -0.2688   -5.8520    0.0000 O   0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  0
   -2.6109   -7.4996    0.0000 N   0  0  0
   -3.9117   -8.2482    0.0000 C   0  0  0
   -3.9142   -9.4482    0.0000 C   0  0  0
   -4.9521   -8.8462    0.0000 C   0  0  0
   -4.9499   -7.6464    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  1
 11 13  1
 11 14  1
  6 15  2
 15 16  1
 16 17  2
  4 17  1
 17 18  1
 18 19  1
 20 19  1
 20 21  1
 20 22  1
 22 23  1
 23 24  1
 24 25  1
 24 26  1
 24 27  1
M  END
> <Name>
Molecule1192

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1202

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2889

> <KregionPAH_Count>
0

> <Molecular_Weight>
379.49371

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1194
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    7.4488   -4.1126    0.0000 C   0  0  0
    6.2556   -4.2405    0.0000 C   0  0  0
    5.5083   -5.5411    0.0000 N   0  0  0
    4.0404   -5.2322    0.0000 N   0  0  0
    3.8995   -3.7516    0.0000 C   0  0  0
    2.5997   -3.0012    0.0000 N   0  0  0
    2.5988   -1.5004    0.0000 S   0  0  0
    3.6378   -0.9001    0.0000 O   0  0  0
    3.6383   -2.0999    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    5.2496   -3.1278    0.0000 S   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  7  9  2
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
 10 16  1
  5 17  1
  2 17  1
M  END
> <Name>
Molecule1194

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
1

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1204

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3151

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.33129

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1195
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
M  END
> <Name>
Molecule1195

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1205

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
987

> <KregionPAH_Count>
0

> <Molecular_Weight>
145.15797

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1196
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -3.6176    7.6540    0.0000 C   0  0  0
   -2.5773    8.2522    0.0000 C   0  0  0
   -2.5796    7.0522    0.0000 C   0  0  0
   -1.2791    7.4991    0.0000 O   0  0  0
   -1.2813    5.9982    0.0000 C   0  0  0
    0.0151    5.2437    0.0000 C   0  0  0
    0.0099    3.7437    0.0000 C   0  0  0
   -1.2919    2.9980    0.0000 C   0  0  0
   -2.5882    3.7528    0.0000 C   0  0  0
   -2.5829    5.2528    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  3
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -2.5751    9.7530    0.0000 C   0  0  0
   -3.6131   10.3552    0.0000 O   0  0  0
   -1.5348   10.3512    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 11  8  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 11 20  1
 15 20  1
  2 21  1
 21 22  2
 21 23  1
M  END
> <Name>
Molecule1196

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1206

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1892

> <KregionPAH_Count>
0

> <Molecular_Weight>
310.38688

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1197
  MOLSOFT 08121118112D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 O   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.7998    0.0000    0.0000 C   0  0  3
   20.7998   -1.2000    0.0000 O   0  0  0
   22.0998    0.7500    0.0000 C   0  0  0
   23.1393    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 17 16  1
 17 18  1
 17 19  1
 19 20  1
M  END
> <Name>
Molecule1197

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1207

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2725

> <KregionPAH_Count>
0

> <Molecular_Weight>
278.38654

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1198
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
    0.3835    4.2546    0.0000 O   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -2.2146    3.5924    0.0000 O   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  2 16  1
 16 17  1
 12 17  1
 17 18  2
  5 18  1
  9 18  1
M  END
> <Name>
Molecule1198

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1208

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2774

> <KregionPAH_Count>
1

> <Molecular_Weight>
232.23352

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1199
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.9000    1.9500    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  2  7  1
  7  8  2
M  END
> <Name>
Molecule1199

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1209

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2473

> <KregionPAH_Count>
0

> <Molecular_Weight>
116.11851

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1200
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 O   0  0  0
   -2.5951   -3.0039    0.0000 P   0  0  0
   -1.5548   -3.6021    0.0000 O   0  0  0
   -3.8933   -3.7570    0.0000 O   0  0  0
   -3.8912   -5.2578    0.0000 C   0  0  0
   -5.1876   -6.0124    0.0000 C   0  0  0
   -5.1824   -7.5124    0.0000 C   0  0  0
   -3.8808   -8.2579    0.0000 C   0  0  0
   -2.5843   -7.5034    0.0000 C   0  0  0
   -2.5895   -6.0034    0.0000 C   0  0  0
   -1.2704   -2.2385    0.0000 O   0  0  0
    0.0301   -2.9877    0.0000 C   0  0  0
    1.3300   -2.2392    0.0000 C   0  0  0
    2.6282   -2.9906    0.0000 C   0  0  0
    2.6266   -4.4906    0.0000 C   0  0  0
    1.3267   -5.2392    0.0000 C   0  0  0
    0.0285   -4.4878    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
  8 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
  6 24  2
  2 24  1
M  END
> <Name>
Molecule1200

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1210

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
626

> <KregionPAH_Count>
0

> <Molecular_Weight>
340.30964

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1201
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    5.2835   -4.6750    0.0000 N   0  5  0
    6.1095   -5.5763    0.0000 N   0  3  0
    7.1425   -6.7035    0.0000 N   0  0  0
    6.6838   -8.1621    0.0000 C   0  0  0
    7.7169   -9.2892    0.0000 C   0  0  0
    7.2581  -10.7479    0.0000 C   0  0  0
    8.2890  -11.8759    0.0000 C   0  0  0
    7.8275  -13.3327    0.0000 C   0  0  0
    6.3352  -13.6614    0.0000 C   0  0  0
    5.3043  -12.5334    0.0000 C   0  0  0
    5.7657  -11.0766    0.0000 C   0  0  0
  1  2  2
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1201

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1211

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2054

> <KregionPAH_Count>
0

> <Molecular_Weight>
147.17715

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1202
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
   -6.5018    3.7420    0.0000 N   0  3  0
   -7.5392    3.1388    0.0000 O   0  0  0
   -6.5058    4.9420    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 11 14  1
 14 15  2
 14 16  1
M  CHG  2  14   1  16  -1
M  END
> <Name>
Molecule1202

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1212

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2166

> <KregionPAH_Count>
0

> <Molecular_Weight>
214.22

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1203
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -6.2488    8.0983    0.0000 C   0  0  0
   -5.2087    7.4998    0.0000 N   0  0  0
   -4.1706    8.1016    0.0000 C   0  0  0
   -5.2057    5.9989    0.0000 C   0  0  0
   -3.9048    5.2504    0.0000 C   0  0  0
   -3.9017    3.7496    0.0000 N   0  0  0
   -2.6009    3.0010    0.0000 C   0  0  0
   -1.5627    3.6028    0.0000 O   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
 20 21  1
 21 22  1
  9 22  1
 13 22  2
M  END
> <Name>
Molecule1203

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1213

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3777

> <KregionPAH_Count>
0

> <Molecular_Weight>
298.33641

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1205
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.2387   -0.8917    0.0000 O   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  7  9  2
  9 10  1
  9 11  1
 11 12  2
  5 12  1
 12 13  1
M  END
> <Name>
Molecule1205

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1215

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3225

> <KregionPAH_Count>
0

> <Molecular_Weight>
241.49898

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1206
  MOLSOFT 08121118112D

  3  3  0  0  0  0  0  0  0  0999 V2000
   -0.7500   -0.4330    0.0000 C   0  0  0
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  1
  2  3  1
  1  3  1
M  END
> <Name>
Molecule1206

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1216

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1387

> <KregionPAH_Count>
0

> <Molecular_Weight>
44.05256

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1207
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
  2 11  1
 11 12  2
M  END
> <Name>
Molecule1207

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1217

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2100

> <KregionPAH_Count>
0

> <Molecular_Weight>
184.62286

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1208
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 P   0  0  0
    2.6000   -1.2000    0.0000 S   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
    1.2761   -0.7669    0.0000 O   0  0  0
    1.2770   -1.9669    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  3  7  1
  7  8  1
M  END
> <Name>
Molecule1208

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1218

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2210

> <KregionPAH_Count>
0

> <Molecular_Weight>
156.14052

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1210
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.1470   -3.3397    0.0000 C   0  0  0
    1.6332   -2.2426    0.0000 C   0  0  0
    2.8264   -2.1154    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  3
   -1.6332   -2.2426    0.0000 C   0  0  0
   -1.1470   -3.3397    0.0000 O   0  0  0
   -3.1255   -2.0835    0.0000 N   0  0  0
   -4.0102   -3.2959    0.0000 C   0  0  0
   -5.5026   -3.1369    0.0000 C   0  0  0
   -6.2099   -4.1062    0.0000 O   0  0  0
   -5.9887   -2.0398    0.0000 O   0  0  0
   -3.7364   -0.7126    0.0000 N   0  0  0
   -4.9298   -0.5868    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  8  7  1
  8  4  1
  8  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  1
 13 14  2
 13 15  1
 11 16  1
 16 17  2
M  END
> <Name>
Molecule1210

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1220

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
642

> <KregionPAH_Count>
0

> <Molecular_Weight>
243.21662

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1217
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -2.2935    3.7700    0.0000 C   0  0  0
   -0.9971    3.0138    0.0000 N   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -2.2878    5.2708    0.0000 C   0  0  0
   -3.5824    6.0284    0.0000 C   0  0  0
   -3.5736    7.5284    0.0000 C   0  0  0
   -2.2702    8.2708    0.0000 C   0  0  0
   -0.9756    7.5132    0.0000 C   0  0  0
   -0.9844    6.0132    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  3 11  2
  7 11  1
  1 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
M  END
> <Name>
Molecule1217

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1227

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4042

> <KregionPAH_Count>
0

> <Molecular_Weight>
225.24923

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1219
  MOLSOFT 08121118112D

 36 39  0  0  0  0  0  0  0  0999 V2000
    0.8454  -13.0077    0.0000 C   0  0  0
    2.0451  -12.9839    0.0000 C   0  0  0
    2.7704  -11.6699    0.0000 N   0  0  0
    1.9930  -10.3871    0.0000 C   0  0  0
    2.7151   -9.0724    0.0000 C   0  0  0
    4.2149   -9.0404    0.0000 N   0  0  0
    4.9348   -7.7236    0.0000 C   0  0  0
    6.1345   -7.6960    0.0000 O   0  0  0
    4.1551   -6.4412    0.0000 N   0  0  0
    4.8750   -5.1243    0.0000 C   0  0  3
    4.0953   -3.8419    0.0000 C   0  0  0
    2.8956   -3.8695    0.0000 O   0  0  0
    4.8152   -2.5250    0.0000 N   0  0  0
    4.0387   -1.2480    0.0000 C   0  0  3
    4.4028    0.2427    0.0000 C   0  0  3
    5.1654    1.5080    0.0000 S   0  0  0
    4.1948    2.6347    0.0000 C   0  0  0
    3.3050    3.4400    0.0000 C   0  0  0
    5.3472    2.9693    0.0000 C   0  0  0
    2.8254    2.0454    0.0000 C   0  0  3
    2.9467    0.5893    0.0000 N   0  0  0
    2.5654   -0.9014    0.0000 C   0  0  0
    1.5390   -1.5231    0.0000 O   0  0  0
    1.5357    2.8086    0.0000 C   0  0  0
    0.4897    2.2203    0.0000 O   0  0  0
    1.5488    4.0085    0.0000 O   0  0  0
    6.3754   -5.0898    0.0000 C   0  0  0
    7.0972   -3.7748    0.0000 C   0  0  0
    8.5969   -3.7423    0.0000 C   0  0  0
    9.3748   -5.0249    0.0000 C   0  0  0
    8.6531   -6.3398    0.0000 C   0  0  0
    7.1534   -6.3723    0.0000 C   0  0  0
    4.9923  -10.3233    0.0000 C   0  0  0
    6.1920  -10.2978    0.0000 O   0  0  0
    4.2701  -11.6380    0.0000 C   0  0  0
    4.8921  -12.6642    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
 10  9  1
 10 11  1
 11 12  2
 11 13  1
 14 13  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 17 19  1
 20 17  1
 20 21  1
 15 21  1
 21 22  1
 14 22  1
 22 23  2
 20 24  1
 24 25  2
 24 26  1
 10 27  1
 27 28  2
 28 29  1
 29 30  2
 30 31  1
 31 32  2
 27 32  1
  6 33  1
 33 34  2
 33 35  1
  3 35  1
 35 36  2
M  END
> <Name>
Molecule1219

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1229

> <Kazius>
1

> <KaziusExpAmes>
0
0

> <KaziusIndex>
127
3909

> <KregionPAH_Count>
0

> <Molecular_Weight>
517.55477

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1220
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.5291   -1.3672    0.0000 Cl  0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -5.2049    2.6909    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 11 17  1
 17 18  1
  9 19  1
 19 20  2
  6 20  1
M  END
> <Name>
Molecule1220

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1230

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1352

> <KregionPAH_Count>
0

> <Molecular_Weight>
312.14804

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1221
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -4.7428   -1.1993    0.0000 N   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    4.7737   -1.2093    0.0000 N   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 10 12  2
 12 13  1
 13 14  2
  5 14  1
  8 14  1
  6 15  2
  2 15  1
M  END
> <Name>
Molecule1221

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1231

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
346

> <KregionPAH_Count>
0

> <Molecular_Weight>
196.24778

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1223
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 10 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
M  END
> <Name>
Molecule1223

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1233

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
251

> <KregionPAH_Count>
0

> <Molecular_Weight>
241.2851

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1226
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  3  9  1
M  END
> <Name>
Molecule1226

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
1

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1236

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4280

> <KregionPAH_Count>
0

> <Molecular_Weight>
123.15246

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1227
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
M  END
> <Name>
Molecule1227

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1237

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2253

> <KregionPAH_Count>
0

> <Molecular_Weight>
96.12712

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1228
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2928    2.6973    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
  2 11  1
 11 12  2
M  END
> <Name>
Molecule1228

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1238

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2452

> <KregionPAH_Count>
0

> <Molecular_Weight>
158.15344

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1230
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.6873   -4.3927    0.0000 S   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  0
    4.9531   -1.9978    0.0000 S   0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0
    2.7343   -2.9815    0.0000 S   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  2  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
M  END
> <Name>
Molecule1230

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1241

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3644

> <KregionPAH_Count>
0

> <Molecular_Weight>
210.33894

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1231
  MOLSOFT 08121118112D

  6  6  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
M  END
> <Name>
Molecule1231

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1242

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2169

> <KregionPAH_Count>
0

> <Molecular_Weight>
78.11184

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1233
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  1
  7  9  2
  2  9  1
  9 10  1
M  END
> <Name>
Molecule1233

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1244

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
895

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.44642

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1234
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.9040    0.4424    0.0000 C   0  0  0
    3.8999   -0.7576    0.0000 N   0  0  0
    5.1972   -1.5121    0.0000 N   0  0  0
    6.2387   -0.9161    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    5.1959   -3.0115    0.0000 N   0  0  0
    6.2333   -3.6148    0.0000 O   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    4.9292   -5.8600    0.0000 O   0  0  0
    2.8509   -5.8560    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  2  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
  8 11  1
 11 12  2
 11 13  1
  5 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
M  END
> <Name>
Molecule1234

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1245

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2079

> <KregionPAH_Count>
0

> <Molecular_Weight>
264.23738

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1236
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  0
   -2.6103   -7.1988    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  1
 12 13  2
M  END
> <Name>
Molecule1236

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1247

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1449

> <KregionPAH_Count>
0

> <Molecular_Weight>
177.19984

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1237
  MOLSOFT 08121118112D

 43 47  0  0  0  0  0  0  0  0999 V2000
   -7.8056    4.9531    0.0000 C   0  0  0
   -7.8065    3.7531    0.0000 O   0  0  0
   -6.5078    3.0010    0.0000 C   0  0  0
   -5.2092    3.7519    0.0000 C   0  0  0
   -3.9097    3.0028    0.0000 C   0  0  0
   -3.9086    1.5029    0.0000 C   0  0  0
   -5.2071    0.7519    0.0000 C   0  0  0
   -6.5067    1.5010    0.0000 C   0  0  0
   -7.5455    0.9002    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  3
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 O   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    3.8911    1.5017    0.0000 O   0  0  0
    3.8890    3.0026    0.0000 C   0  0  3
    2.5873    3.7482    0.0000 O   0  0  0
    2.5821    5.2482    0.0000 C   0  0  3
    1.2783    5.9914    0.0000 C   0  0  0
   -0.0178    5.2347    0.0000 O   0  0  0
   -1.3217    5.9779    0.0000 C   0  0  3
   -1.3270    7.4780    0.0000 O   0  0  0
   -2.6286    8.2235    0.0000 C   0  0  3
   -2.6328    9.4234    0.0000 C   0  0  0
   -3.9250    7.4689    0.0000 C   0  0  3
   -4.9663    8.0653    0.0000 O   0  0  0
   -3.9198    5.9689    0.0000 C   0  0  3
   -4.9569    5.3653    0.0000 O   0  0  0
   -2.6182    5.2235    0.0000 C   0  0  3
   -2.6140    4.0235    0.0000 O   0  0  0
    3.8786    6.0026    0.0000 C   0  0  3
    3.8744    7.2026    0.0000 O   0  0  0
    5.1802    5.2571    0.0000 C   0  0  3
    6.2174    5.8607    0.0000 O   0  0  0
    5.1854    3.7571    0.0000 C   0  0  3
    6.2267    3.1608    0.0000 O   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
 10  6  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  2
 18 19  1
 20 19  1
 20 21  1
 22 21  1
 22 23  1
 23 24  1
 25 24  1
 25 26  1
 27 26  1
 27 28  1
 27 29  1
 29 30  1
 29 31  1
 31 32  1
 31 33  1
 25 33  1
 33 34  1
 22 35  1
 35 36  1
 35 37  1
 37 38  1
 37 39  1
 20 39  1
 39 40  1
 18 41  1
 41 42  2
 14 42  1
 42 43  1
 10 43  1
M  END
> <Name>
Molecule1237

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1248

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4107

> <KregionPAH_Count>
0

> <Molecular_Weight>
610.56056

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1238
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  2
  3  2  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  3  8  1
M  END
> <Name>
Molecule1238

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1249

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3280

> <KregionPAH_Count>
0

> <Molecular_Weight>
108.18088

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1240
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0037    2.7002    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 N   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -4.9360    1.3500    0.0000 O   0  0  0
   -3.8968   -0.7501    0.0000 N   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    4.9360   -1.3500    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  2
  8 10  1
  3 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 14 16  2
 16 17  1
 16 18  1
 18 19  2
  2 19  1
 12 19  1
M  END
> <Name>
Molecule1240

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1251

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1389

> <KregionPAH_Count>
0

> <Molecular_Weight>
256.25997

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1241
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6117   -0.9864    0.0000 N   0  0  0
    3.1255   -2.0835    0.0000 C   0  0  0
    3.8329   -3.0529    0.0000 O   0  0  0
    1.6332   -2.2426    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  3
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  1
  5 10  1
 10 11  2
M  END
> <Name>
Molecule1241

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1252

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1784

> <KregionPAH_Count>
0

> <Molecular_Weight>
158.1552

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1244
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
    2.0523   -3.3655    0.0000 Cl  0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
 11 12  1
 12 13  2
  4 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  2 19  1
 14 19  1
M  END
> <Name>
Molecule1244

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1255

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2713

> <KregionPAH_Count>
0

> <Molecular_Weight>
262.73294

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1245
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  2
M  END
> <Name>
Molecule1245

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1256

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1039

> <KregionPAH_Count>
0

> <Molecular_Weight>
86.13229

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1246
  MOLSOFT 08121118112D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 P   0  0  0
    3.9000    1.9500    0.0000 S   0  0  0
    2.5761    1.5169    0.0000 O   0  0  0
    2.5773    3.0177    0.0000 C   0  0  0
    1.5389    3.6192    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 S   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 S   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 C   0  0  0
    9.0999    1.9500    0.0000 C   0  0  0
   10.1391    1.3502    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  4  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 12 14  1
 12 15  1
M  END
> <Name>
Molecule1246

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1257

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1500

> <KregionPAH_Count>
0

> <Molecular_Weight>
288.4306

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1247
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 S   0  0  0
   -2.5996    2.7004    0.0000 O   0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0
   -3.6383    2.0999    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  5  9  1
  9 10  2
  9 11  2
  9 12  1
M  END
> <Name>
Molecule1247

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1258

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3405

> <KregionPAH_Count>
0

> <Molecular_Weight>
186.2282

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1248
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -5.2024    2.6932    0.0000 O   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8007    1.4864    0.0000 C   0  0  0
   -9.0971    0.7319    0.0000 C   0  0  0
   -9.0919   -0.7681    0.0000 C   0  0  0
   -7.7903   -1.5136    0.0000 C   0  0  0
   -6.4939   -0.7591    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
  8 19  1
 19 20  2
  5 20  1
M  END
> <Name>
Molecule1248

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1259

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
348

> <KregionPAH_Count>
0

> <Molecular_Weight>
265.3065

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1249
  MOLSOFT 08121118112D

 21 20  0  0  0  0  0  0  0  0999 V2000
    5.4611    2.8514    0.0000 O   0  0  0
    6.5000    2.2507    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.1985   -1.5008    0.0000 O   0  0  0
    3.8985   -2.2508    0.0000 C   0  0  0
    2.8597   -1.6502    0.0000 O   0  0  0
    3.8971   -3.7516    0.0000 C   0  0  0
    2.8577   -4.3513    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   10.3999   -1.2000    0.0000 O   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.7393    0.1503    0.0000 C   0  0  0
    5.1732    1.5119    0.0000 C   0  0  0
    3.8747    0.7593    0.0000 O   0  0  0
    2.5732    1.5066    0.0000 C   0  0  0
    2.5708    2.7066    0.0000 O   0  0  0
    1.2748    0.7539    0.0000 C   0  0  0
    0.2341    1.3515    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  3 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  2
  3 16  1
 16 17  1
 17 18  1
 18 19  2
 18 20  1
 20 21  2
M  END
> <Name>
Molecule1249

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1260

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1557

> <KregionPAH_Count>
0

> <Molecular_Weight>
298.28852

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1250
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
M  END
> <Name>
Molecule1250

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1261

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2325

> <KregionPAH_Count>
0

> <Molecular_Weight>
110.11064

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1252
  MOLSOFT 08121118112D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -3.8644   -4.9407    0.0000 C   0  0  0
   -4.9081   -4.3485    0.0000 C   0  0  0
   -5.9426   -4.9566    0.0000 O   0  0  0
   -4.9189   -2.8477    0.0000 O   0  0  0
   -3.6300   -2.0900    0.0000 C   0  0  3
   -2.0400   -2.7400    0.0000 C   0  0  0
   -1.0100   -1.3600    0.0000 C   0  0  0
    0.4400   -1.1500    0.0000 C   0  0  0
    1.3700   -2.3400    0.0000 C   0  0  0
    2.8500   -2.1400    0.0000 C   0  0  0
    3.4200   -0.7500    0.0000 C   0  0  0
    4.9100   -0.5400    0.0000 C   0  0  0
    5.4900    0.8300    0.0000 C   0  0  0
    4.5400    2.0000    0.0000 C   0  0  0
    3.0600    1.8000    0.0000 C   0  0  0
    2.5000    0.4100    0.0000 C   0  0  0
    1.0100    0.2000    0.0000 C   0  0  0
    0.0800    1.3900    0.0000 C   0  0  0
   -1.3700    1.1800    0.0000 C   0  0  0
   -2.2900    2.3700    0.0000 C   0  0  0
   -3.7800    2.1600    0.0000 C   0  0  0
   -4.3400    0.7600    0.0000 C   0  0  0
   -5.5270    0.5841    0.0000 C   0  0  0
   -3.4200   -0.3900    0.0000 C   0  0  0
   -1.9300   -0.1800    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
  8 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 22 24  1
  5 24  1
 24 25  2
  7 25  1
 19 25  1
M  END
> <Name>
Molecule1252

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1263

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2576

> <KregionPAH_Count>
0

> <Molecular_Weight>
326.38781

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1254
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  5  0
    2.6003   -1.4977    0.0000 N   0  3  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  8 10  1
 10 11  1
 10 12  2
  4 12  1
 12 13  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1254

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1265

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2957

> <KregionPAH_Count>
0

> <Molecular_Weight>
260.88964

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1255
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  3
    4.5642   -5.0103    0.0000 C   0  0  0
    5.3142   -3.7112    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
  6 14  1
 14 15  2
  3 15  1
 16  1  1
 16 17  1
 17 18  1
 16 18  1
M  END
> <Name>
Molecule1255

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1266

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1429

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.29704

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1260
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    1.0556    3.5932    0.0000 Cl  0  0  0
    0.0120    3.0009    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 Cl  0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  4  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  3 17  1
 12 17  1
M  END
> <Name>
Molecule1260

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1271

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3783

> <KregionPAH_Count>
0

> <Molecular_Weight>
261.1459

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1263
  MOLSOFT 08121118112D

 32 34  0  0  0  0  0  0  0  0999 V2000
   -0.4450   -8.2817    0.0000 C   0  0  0
    1.0136   -8.2817    0.0000 C   0  0  0
    1.7799   -7.0209    0.0000 C   0  0  0
    1.0136   -5.6612    0.0000 C   0  0  3
    2.4721   -5.2904    0.0000 O   0  0  0
    3.7824   -4.5488    0.0000 C   0  0  0
    4.8454   -3.5105    0.0000 C   0  0  0
    5.5623   -2.2002    0.0000 O   0  0  0
    5.9826   -0.7416    0.0000 C   0  0  0
    5.9826    0.7416    0.0000 C   0  0  0
    5.5623    2.2002    0.0000 O   0  0  0
    4.8454    3.5105    0.0000 C   0  0  0
    3.7824    4.5735    0.0000 C   0  0  0
    2.4721    5.3151    0.0000 O   0  0  0
    1.0136    5.6612    0.0000 C   0  0  3
    1.7799    6.9962    0.0000 C   0  0  0
    1.0136    8.2817    0.0000 C   0  0  0
   -0.4450    8.2817    0.0000 C   0  0  0
   -1.2114    6.9962    0.0000 C   0  0  0
   -0.4450    5.6612    0.0000 C   0  0  3
   -1.9036    5.3151    0.0000 O   0  0  0
   -3.2138    4.5735    0.0000 C   0  0  0
   -4.2768    3.5105    0.0000 C   0  0  0
   -4.9937    2.2002    0.0000 O   0  0  0
   -5.4140    0.7416    0.0000 C   0  0  0
   -5.4140   -0.7416    0.0000 C   0  0  0
   -4.9937   -2.2002    0.0000 O   0  0  0
   -4.2768   -3.5105    0.0000 C   0  0  0
   -3.2138   -4.5488    0.0000 C   0  0  0
   -1.9036   -5.2904    0.0000 O   0  0  0
   -0.4450   -5.6612    0.0000 C   0  0  3
   -1.2114   -7.0209    0.0000 C   0  0  0
  1  2  1
  2  3  1
  4  3  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 15 14  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 20 19  1
 15 20  1
 20 21  1
 21 22  1
 22 23  1
 23 24  1
 24 25  1
 25 26  1
 26 27  1
 27 28  1
 28 29  1
 29 30  1
 31 30  1
  4 31  1
 31 32  1
  1 32  1
M  END
> <Name>
Molecule1263

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1274

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
666

> <KregionPAH_Count>
0

> <Molecular_Weight>
460.60135

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1264
  MOLSOFT 08121118112D

 24 23  0  0  0  0  0  0  0  0999 V2000
    5.4611    2.8514    0.0000 C   0  0  0
    6.5000    2.2507    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.1985   -1.5008    0.0000 O   0  0  0
    3.8985   -2.2508    0.0000 C   0  0  0
    2.8597   -1.6502    0.0000 O   0  0  0
    3.8971   -3.7516    0.0000 C   0  0  0
    2.8577   -4.3513    0.0000 C   0  0  0
    4.9360   -4.3523    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   10.3999   -1.2000    0.0000 O   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.7393    0.1503    0.0000 C   0  0  0
   11.6999    1.9500    0.0000 C   0  0  0
    5.1732    1.5119    0.0000 C   0  0  0
    3.8747    0.7593    0.0000 O   0  0  0
    2.5732    1.5066    0.0000 C   0  0  0
    2.5708    2.7066    0.0000 O   0  0  0
    1.2748    0.7539    0.0000 C   0  0  0
    0.2341    1.3515    0.0000 C   0  0  0
    1.2772   -0.4460    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  8 10  1
  3 11  1
 11 12  1
 12 13  1
 13 14  2
 13 15  1
 15 16  2
 15 17  1
  3 18  1
 18 19  1
 19 20  1
 20 21  2
 20 22  1
 22 23  2
 22 24  1
M  END
> <Name>
Molecule1264

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1275

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2876

> <KregionPAH_Count>
0

> <Molecular_Weight>
338.39543

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1266
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -9.0967    3.7462    0.0000 N   0  0  0
  -10.1370    3.1480    0.0000 C   0  0  0
   -9.0947    5.2471    0.0000 C   0  0  0
  -10.1327    5.8492    0.0000 O   0  0  0
   -8.0544    5.8453    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 14 17  1
 17 18  1
 17 19  1
 19 20  2
 19 21  1
M  END
> <Name>
Molecule1266

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
1

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1277

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3038

> <KregionPAH_Count>
0

> <Molecular_Weight>
282.34031

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1267
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.6729   -8.5142    0.0000 C   0  0  0
    2.1626   -7.4186    0.0000 C   0  0  0
    1.2830   -6.2026    0.0000 N   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    3.0890   -4.7091    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 N   0  3  0
   -1.0432    3.3727    0.0000 O   0  0  0
    1.0350    3.3761    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
  8 12  2
 10 13  1
 13 14  2
 13 15  1
M  CHG  2  13   1  15  -1
M  END
> <Name>
Molecule1267

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1278

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3645

> <KregionPAH_Count>
0

> <Molecular_Weight>
210.18669

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1268
  MOLSOFT 08121118112D

 20 20  0  0  0  0  0  0  0  0999 V2000
    7.5395   -1.3388    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    6.4969    0.4591    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  0
   -2.6103   -7.1988    0.0000 C   0  0  0
   -3.6460   -5.3970    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
 14 16  1
 16 17  1
 17 18  1
 18 19  1
 18 20  1
M  END
> <Name>
Molecule1268

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1279

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3316

> <KregionPAH_Count>
0

> <Molecular_Weight>
278.34348

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1269
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -4.9984    2.7775    0.0000 C   0  0  0
   -4.9998    1.5775    0.0000 O   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    2.4694   -2.5190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    4.7737    1.4291    0.0000 N   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    2.4694    2.7388    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  1
 14 16  2
  8 16  1
 16 17  1
  6 17  1
 17 18  2
  3 18  1
M  END
> <Name>
Molecule1269

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1280

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1335

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.30033

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1270
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -6.4995    4.9432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 16 18  2
 12 18  1
M  END
> <Name>
Molecule1270

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1281

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3127

> <KregionPAH_Count>
0

> <Molecular_Weight>
239.31558

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1271
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.2024   -2.6932    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    6.2387   -0.8917    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3064   -4.9494    0.0000 O   0  0  0
   -2.3421   -3.1476    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.0432    3.5993    0.0000 O   0  0  0
    1.0351    3.6026    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
 12 13  1
 13 14  2
 13 15  1
  8 16  1
 16 17  2
 16 18  1
M  END
> <Name>
Molecule1271

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1282

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2780

> <KregionPAH_Count>
0

> <Molecular_Weight>
250.24726

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1274
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 N   0  3  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  6  8  1
  8  9  2
  8 10  1
M  CHG  1   2   1
M  END
> <Name>
Molecule1274

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1285

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4273

> <KregionPAH_Count>
0

> <Molecular_Weight>
138.14392

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1275
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  5  0
    2.6003   -1.4977    0.0000 N   0  3  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -3.0008    0.0000 C   0  0  0
   -1.2978   -3.7529    0.0000 C   0  0  0
   -1.2955   -5.2529    0.0000 C   0  0  0
    0.0048   -6.0009    0.0000 C   0  0  0
    1.3026   -5.2488    0.0000 C   0  0  0
    1.3002   -3.7488    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1275

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1286

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1993

> <KregionPAH_Count>
0

> <Molecular_Weight>
199.20536

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1276
  MOLSOFT 08121118112D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.9240    5.3499    0.0000 C   0  0  0
    2.7550    5.0786    0.0000 C   0  0  0
    1.9359    5.9555    0.0000 O   0  0  0
    2.3184    3.6427    0.0000 O   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    0.8030   -0.3650    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -5.2209   -2.4390    0.0000 O   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3
   -0.4380    0.3285    0.0000 C   0  0  3
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    2.0413    2.9885    0.0000 C   0  0  0
    4.5995    3.2535    0.0000 C   0  0  0
    5.6356    3.8590    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  8  7  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 14 16  1
 16 17  1
 18 17  1
 18 12  1
 18 19  1
  9 19  1
 19 20  1
 20 21  1
 22 21  1
  5 22  1
  8 22  1
 22 23  1
  5 24  1
 24 25  3
M  END
> <Name>
Molecule1276

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1287

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4100

> <KregionPAH_Count>
0

> <Molecular_Weight>
340.45592

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1277
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -3.3560    1.3452    0.0000 N   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 N   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
   -0.9991   -2.7132    0.0000 O   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    3.7889    0.0269    0.0000 O   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.1749    2.6315    0.0000 C   0  0  3
    1.3751    3.8801    0.0000 C   0  0  0
    2.3406    5.0280    0.0000 C   0  0  3
    2.0517    6.1927    0.0000 O   0  0  0
    3.7308    4.4644    0.0000 C   0  0  3
    5.0039    5.2543    0.0000 C   0  0  0
    6.0620    4.6881    0.0000 O   0  0  0
    3.6243    2.9682    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 11 10  1
 11 12  1
 13 12  1
 13 14  1
 13 15  1
 15 16  1
 16 17  1
 15 18  1
 11 18  1
 10 19  1
  6 19  1
 19 20  2
  2 20  1
M  END
> <Name>
Molecule1277

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1288

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
752

> <KregionPAH_Count>
0

> <Molecular_Weight>
283.24072

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1279
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -5.2024    2.6932    0.0000 O   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8007    1.4864    0.0000 C   0  0  0
   -9.0971    0.7319    0.0000 C   0  0  0
   -9.0919   -0.7681    0.0000 C   0  0  0
   -7.7903   -1.5136    0.0000 C   0  0  0
   -6.4939   -0.7591    0.0000 C   0  0  0
  -10.3875   -1.5257    0.0000 N   0  3  0
  -10.3817   -2.7257    0.0000 O   0  0  0
  -11.4299   -0.9311    0.0000 O   0  5  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 15 18  1
 18 19  2
 18 20  1
  7 21  1
 21 22  2
  4 22  1
M  CHG  4   1  -1   2   1  18   1  20  -1
M  END
> <Name>
Molecule1279

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1290

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2750

> <KregionPAH_Count>
0

> <Molecular_Weight>
298.2503

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule1280
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 Cl  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Cl  0  0  0
    3.9000    1.9500    0.0000 Cl  0  0  0
    4.9391    1.3502    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  6  8  1
  6  9  1
M  END
> <Name>
Molecule1280

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1291

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1264

> <KregionPAH_Count>
0

> <Molecular_Weight>
230.30444

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
9

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1282
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  6  9  1
  9 10  2
  3 10  1
M  END
> <Name>
Molecule1282

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1293

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1340

> <KregionPAH_Count>
0

> <Molecular_Weight>
138.1638

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1283
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    1.5741   -4.6167    0.0000 O   0  0  0
    2.4102   -3.7558    0.0000 C   0  0  0
    3.8161   -4.0973    0.0000 C   0  0  0
    4.8605   -3.0529    0.0000 C   0  0  0
    4.4588   -1.6068    0.0000 C   0  0  0
    5.5434   -0.4619    0.0000 C   0  0  0
    5.1015    0.9440    0.0000 C   0  0  0
    6.1861    2.0486    0.0000 C   0  0  0
    7.6322    1.6871    0.0000 C   0  0  0
    8.6766    2.7918    0.0000 C   0  0  0
    8.2749    4.1977    0.0000 C   0  0  0
    6.8288    4.5592    0.0000 C   0  0  0
    5.7442    3.4947    0.0000 C   0  0  0
    4.3383    3.8563    0.0000 C   0  0  0
    3.9366    5.3024    0.0000 C   0  0  0
    2.4905    5.7041    0.0000 C   0  0  0
    1.4059    4.5994    0.0000 C   0  0  0
    1.8478    3.1332    0.0000 C   0  0  0
    3.2939    2.7516    0.0000 C   0  0  0
    3.6956    1.3256    0.0000 C   0  0  0
    2.6512    0.2410    0.0000 C   0  0  0
    3.0529   -1.2453    0.0000 C   0  0  0
    2.0085   -2.2897    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 19 20  1
  7 20  1
 20 21  2
 21 22  1
  5 22  1
 22 23  2
  2 23  1
M  END
> <Name>
Molecule1283

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1294

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2741

> <KregionPAH_Count>
0

> <Molecular_Weight>
294.34596

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1284
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Br  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8007    1.4864    0.0000 C   0  0  0
   -9.0971    0.7319    0.0000 C   0  0  0
   -9.0919   -0.7681    0.0000 C   0  0  0
   -7.7903   -1.5136    0.0000 C   0  0  0
   -6.4939   -0.7591    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
M  END
> <Name>
Molecule1284

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1295

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
938

> <KregionPAH_Count>
0

> <Molecular_Weight>
287.15124

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1285
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 S   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1285

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1296

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3792

> <KregionPAH_Count>
0

> <Molecular_Weight>
155.1744

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1286
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -9.0983    3.7436    0.0000 C   0  0  0
  -10.1375    4.3435    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 11 14  1
 14 15  3
  5 16  1
 16 17  2
  2 17  1
M  END
> <Name>
Molecule1286

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1297

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1293

> <KregionPAH_Count>
0

> <Molecular_Weight>
220.26918

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1289
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 Br  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  4  6  1
M  END
> <Name>
Molecule1289

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1300

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
449

> <KregionPAH_Count>
0

> <Molecular_Weight>
150.95871

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1290
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    4.1650    0.0225    0.0000 C   0  0  0
    3.1442    0.6533    0.0000 N   0  0  0
    3.1442    2.1642    0.0000 C   0  0  0
    1.8375    2.9400    0.0000 C   0  0  3
    1.8375    4.1400    0.0000 O   0  0  0
    0.5308    2.1642    0.0000 C   0  0  0
   -0.7554    2.9400    0.0000 C   0  0  0
   -2.0621    2.1642    0.0000 C   0  0  0
   -3.5117    2.6133    0.0000 O   0  0  0
   -4.3079    1.4700    0.0000 C   0  0  0
   -3.5117    0.2042    0.0000 O   0  0  0
   -2.0621    0.6533    0.0000 C   0  0  0
   -0.7554    0.0000    0.0000 C   0  0  0
   -0.7554   -1.5721    0.0000 C   0  0  0
   -2.0621   -2.3275    0.0000 C   0  0  0
   -2.0621   -3.8179    0.0000 C   0  0  0
   -0.7554   -4.5938    0.0000 C   0  0  0
    0.5308   -3.8179    0.0000 C   0  0  0
    0.5308   -2.3275    0.0000 C   0  0  0
    1.8375   -1.5721    0.0000 C   0  0  0
    1.8375    0.0000    0.0000 C   0  0  3
    0.5308    0.6533    0.0000 C   0  0  0
  1  2  1
  2  3  1
  4  3  1
  4  5  1
  4  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
  8 12  2
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 19 20  1
 21 20  1
 21  2  1
 21 22  1
  6 22  1
 13 22  2
M  END
> <Name>
Molecule1290

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1301

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1854

> <KregionPAH_Count>
0

> <Molecular_Weight>
295.33247

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1292
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.2253   -8.1139    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 P   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5903   -4.5339    0.0000 O   0  0  0
    1.2886   -5.2810    0.0000 C   0  0  0
    1.2838   -6.7818    0.0000 C   0  0  0
   -0.0178   -7.5289    0.0000 C   0  0  0
   -0.0216   -8.7289    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
  6 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
M  END
> <Name>
Molecule1292

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1303

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3730

> <KregionPAH_Count>
0

> <Molecular_Weight>
286.30378

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1294
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
M  END
> <Name>
Molecule1294

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1305

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3207

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.23584

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1296
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.3560    1.3452    0.0000 N   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 N   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
   -0.9991   -2.7132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
  6 10  1
 10 11  2
  2 11  1
M  END
> <Name>
Molecule1296

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1307

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1120

> <KregionPAH_Count>
0

> <Molecular_Weight>
150.14133

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1297
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  5  0
    2.6003   -1.4977    0.0000 N   0  3  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -3.0008    0.0000 C   0  0  0
    0.0000   -4.2008    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  3
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1297

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1308

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2558

> <KregionPAH_Count>
0

> <Molecular_Weight>
148.11886

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1298
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -8.8378    3.5932    0.0000 O   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -6.4965    5.2441    0.0000 C   0  0  0
   -5.4564    5.8426    0.0000 O   0  0  0
   -7.5347    5.8458    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  2
 12 18  1
 17 19  1
 19 20  2
 19 21  1
M  END
> <Name>
Molecule1298

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1309

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1049

> <KregionPAH_Count>
0

> <Molecular_Weight>
286.23959

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1299
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    5.2024   -2.6932    0.0000 O   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    6.2387   -0.8917    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule1299

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1310

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
328

> <KregionPAH_Count>
0

> <Molecular_Weight>
193.15618

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1301
  MOLSOFT 08121118112D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -7.3692    2.7948    0.0000 C   0  0  0
   -6.3350    2.1860    0.0000 C   0  0  0
   -5.0285    2.9246    0.0000 O   0  0  0
   -3.7352    2.1632    0.0000 C   0  0  0
   -3.7457    0.9633    0.0000 O   0  0  0
   -2.4286    2.9018    0.0000 O   0  0  0
   -1.1353    2.1404    0.0000 C   0  0  3
    0.1706    2.8762    0.0000 C   0  0  3
    0.1706    4.4361    0.0000 C   0  0  0
    1.4868    5.1674    0.0000 C   0  0  3
    0.7556    4.0949    0.0000 C   0  0  0
    2.2668    3.1930    0.0000 C   0  0  0
    1.4868    2.1449    0.0000 N   0  0  0
    2.7787    2.8762    0.0000 C   0  0  0
    2.7787    4.4361    0.0000 C   0  0  3
    4.0810    5.1905    0.0000 C   0  0  0
    5.1216    4.5928    0.0000 C   0  0  0
   -1.1514    0.6396    0.0000 C   0  0  0
   -2.4694   -0.1019    0.0000 C   0  0  0
   -2.4780   -1.5991    0.0000 C   0  0  0
   -1.1677   -2.3553    0.0000 N   0  0  0
    0.1330   -1.6142    0.0000 C   0  0  0
    1.4251   -2.3703    0.0000 C   0  0  0
    2.7258   -1.6291    0.0000 C   0  0  0
    2.7345   -0.1319    0.0000 C   0  0  0
    4.0370    0.6138    0.0000 O   0  0  0
    4.0422    1.8137    0.0000 C   0  0  0
    1.4424    0.6242    0.0000 C   0  0  0
    0.1416   -0.1169    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  7  6  1
  7  8  1
  8  9  1
 10  9  1
 10 11  1
 11 12  1
 12 13  1
  8 13  1
 13 14  1
 15 14  1
 10 15  1
 15 16  1
 16 17  2
  7 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 26 27  1
 25 28  1
 28 29  2
 18 29  1
 22 29  1
M  END
> <Name>
Molecule1301

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1312

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
844

> <KregionPAH_Count>
0

> <Molecular_Weight>
396.47942

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1302
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
   10.8877   -4.0079    0.0000 C   0  0  0
    9.6938   -4.1290    0.0000 C   0  0  0
    8.8153   -2.9121    0.0000 O   0  0  0
    7.3221   -3.0635    0.0000 P   0  0  0
    6.8304   -4.1581    0.0000 O   0  0  0
    8.2155   -4.3055    0.0000 O   0  0  0
    7.5994   -5.6741    0.0000 C   0  0  0
    8.3001   -6.6483    0.0000 C   0  0  0
    6.4437   -1.8466    0.0000 O   0  0  0
    4.9531   -1.9978    0.0000 C   0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0
    2.7343   -2.9815    0.0000 O   0  0  0
    4.2010   -3.2956    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  4  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 10 14  2
 12 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
M  END
> <Name>
Molecule1302

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1313

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2964

> <KregionPAH_Count>
0

> <Molecular_Weight>
297.2436

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1304
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
M  END
> <Name>
Molecule1304

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1315

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3424

> <KregionPAH_Count>
0

> <Molecular_Weight>
104.5349

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1306
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
M  END
> <Name>
Molecule1306

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1317

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1199

> <KregionPAH_Count>
0

> <Molecular_Weight>
158.15189

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1307
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.1385   -3.3418    0.0000 Cl  0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    2.8218   -2.1229    0.0000 Cl  0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    2.3548    0.7651    0.0000 Cl  0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 O   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  7  9  1
  9 10  1
  4 10  1
M  END
> <Name>
Molecule1307

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1318

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3854

> <KregionPAH_Count>
0

> <Molecular_Weight>
201.43512

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
5

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1308
  MOLSOFT 08121118112D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 O   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   11.6999    1.9500    0.0000 O   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.0393    0.5997    0.0000 C   0  0  0
   12.9999   -1.2000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  2
 14 16  1
M  END
> <Name>
Molecule1308

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1319

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2619

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.26892

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1309
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.5395   -1.3388    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 P   0  0  0
    3.8969    0.4545    0.0000 O   0  0  0
    5.2216    0.0237    0.0000 O   0  0  0
    5.2178    1.5245    0.0000 C   0  0  0
    6.2551    2.1278    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 12 14  2
 14 15  1
 14 16  1
 16 17  2
 10 17  1
 17 18  1
M  END
> <Name>
Molecule1309

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1320

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2501

> <KregionPAH_Count>
0

> <Molecular_Weight>
334.5207

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1310
  MOLSOFT 08121118112D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    4.9372   -1.3609    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.7876   -1.5212    0.0000 N   0  3  0
   -7.7802   -3.0220    0.0000 C   0  0  0
   -8.8161   -3.6277    0.0000 C   0  0  0
   -9.0927   -0.7802    0.0000 C   0  0  0
  -10.1280   -1.3871    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -2.6030    2.9985    0.0000 C   0  0  0
   -3.9023    3.7481    0.0000 C   0  0  0
   -3.9029    5.2481    0.0000 C   0  0  0
   -2.6041    5.9986    0.0000 C   0  0  0
   -1.3048    5.2491    0.0000 C   0  0  0
   -1.3042    3.7491    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  9 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  1
 17 20  1
 20 21  1
 16 22  1
 22 23  2
 13 23  1
 12 24  1
 24 25  2
 25 26  1
 26 27  2
 27 28  1
 28 29  2
 24 29  1
M  CHG  1  17   1
M  END
> <Name>
Molecule1310

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1321

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4308

> <KregionPAH_Count>
0

> <Molecular_Weight>
385.56432

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1311
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
M  END
> <Name>
Molecule1311

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1322

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2804

> <KregionPAH_Count>
0

> <Molecular_Weight>
103.16611

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1313
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.5291   -1.3672    0.0000 N   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -2.6030    2.9985    0.0000 C   0  0  0
   -3.9023    3.7481    0.0000 C   0  0  0
   -3.9029    5.2481    0.0000 C   0  0  0
   -2.6041    5.9986    0.0000 C   0  0  0
   -2.6046    7.1986    0.0000 N   0  0  0
   -1.3048    5.2491    0.0000 C   0  0  0
   -1.3042    3.7491    0.0000 C   0  0  0
  1  2  2  3
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  2  7  1
  5  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
  9 15  1
  8 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 19 21  1
 21 22  2
 16 22  1
M  END
> <Name>
Molecule1313

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1324

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4017

> <KregionPAH_Count>
0

> <Molecular_Weight>
287.35838

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1314
  MOLSOFT 08121118112D

  9 10  0  0  0  0  0  0  0  0999 V2000
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  4  8  1
  8  9  2
  1  9  1
M  END
> <Name>
Molecule1314

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1325

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1501

> <KregionPAH_Count>
0

> <Molecular_Weight>
119.124

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1315
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -5.9662    3.1317    0.0000 C   0  0  0
   -4.9300    3.7369    0.0000 C   0  0  0
   -4.9364    4.9369    0.0000 O   0  0  0
   -3.6267    2.9927    0.0000 C   0  0  0
   -3.6187    1.4919    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  1
  9 13  1
 13 14  2
  6 14  1
M  END
> <Name>
Molecule1315

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1326

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2865

> <KregionPAH_Count>
0

> <Molecular_Weight>
190.1953

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1316
  MOLSOFT 08121118112D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -0.1779   -3.7398    0.0000 C   0  0  0
    1.0157   -3.6164    0.0000 N   0  0  0
    1.8954   -4.8324    0.0000 N   0  0  0
    1.4057   -5.9280    0.0000 O   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    2.8218   -2.1229    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 N   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
   -1.4553   -2.0031    0.0000 C   0  0  0
    2.6375    0.8603    0.0000 N   0  0  0
    3.5307    0.0589    0.0000 C   0  0  0
    2.9474    2.3287    0.0000 C   0  0  0
    2.0542    3.1301    0.0000 O   0  0  0
    4.3738    2.7955    0.0000 O   0  0  0
    4.6837    4.2640    0.0000 C   0  0  0
    5.8242    4.6372    0.0000 C   0  0  0
    3.7905    5.0653    0.0000 C   0  0  0
    4.9309    5.4382    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  2  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  7 11  1
 11 12  1
  8 13  1
 13 14  1
 13 15  1
 15 16  2
 15 17  1
 17 18  1
 18 19  1
 18 20  1
 18 21  1
M  END
> <Name>
Molecule1316

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1327

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2543

> <KregionPAH_Count>
0

> <Molecular_Weight>
297.31035

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1317
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
    2.8126    4.5928    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  2
  8 17  1
 17 18  1
  5 18  1
 18 19  2
  2 19  1
M  END
> <Name>
Molecule1317

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1328

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1732

> <KregionPAH_Count>
1

> <Molecular_Weight>
242.31445

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1318
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 F   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8007    1.4864    0.0000 C   0  0  0
   -9.0971    0.7319    0.0000 C   0  0  0
   -9.0919   -0.7681    0.0000 C   0  0  0
   -7.7903   -1.5136    0.0000 C   0  0  0
   -6.4939   -0.7591    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
M  END
> <Name>
Molecule1318

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1329

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
871

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.24564

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1320
  MOLSOFT 08121118112D

 30 33  0  0  0  0  0  0  0  0999 V2000
    5.8191   -1.7548    0.0000 C   0  0  0
    5.8254   -0.5548    0.0000 C   0  0  0
    4.5671    0.2243    0.0000 C   0  0  3
    4.5439    1.4241    0.0000 O   0  0  0
    4.5671   -1.2660    0.0000 C   0  0  0
    3.2691   -2.0191    0.0000 C   0  0  3
    3.2691   -3.2191    0.0000 O   0  0  0
    1.9711   -1.2660    0.0000 C   0  0  0
    0.6891   -2.0191    0.0000 C   0  0  0
    0.6923   -3.2191    0.0000 O   0  0  0
   -0.6089   -1.2660    0.0000 C   0  0  0
   -1.9070   -2.0191    0.0000 C   0  0  0
   -1.9070   -3.2191    0.0000 O   0  0  0
   -3.2050   -1.2660    0.0000 C   0  0  0
   -4.5030   -2.0191    0.0000 C   0  0  0
   -4.5030   -3.2191    0.0000 O   0  0  0
   -5.8010   -1.2660    0.0000 C   0  0  0
   -5.8010    0.2243    0.0000 C   0  0  0
   -4.5030    0.9935    0.0000 C   0  0  0
   -3.2050    0.2243    0.0000 C   0  0  0
   -1.9070    0.9935    0.0000 C   0  0  0
   -1.9070    2.1935    0.0000 O   0  0  0
   -0.6089    0.2243    0.0000 C   0  0  0
    0.6891    0.9935    0.0000 C   0  0  0
    1.9711    0.2243    0.0000 C   0  0  0
    3.2691    0.9935    0.0000 C   0  0  3
    3.2660    2.4940    0.0000 C   0  0  0
    4.3042    3.0958    0.0000 O   0  0  0
    1.9652    3.2426    0.0000 O   0  0  0
    1.9627    4.4426    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  6  5  1
  6  7  1
  6  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  2
 18 19  1
 19 20  2
 14 20  1
 20 21  1
 21 22  2
 21 23  1
 11 23  2
 23 24  1
 24 25  2
  8 25  1
 26 25  1
  3 26  1
 26 27  1
 27 28  2
 27 29  1
 29 30  1
M  END
> <Name>
Molecule1320

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1331

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
664

> <KregionPAH_Count>
0

> <Molecular_Weight>
412.38939

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1323
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
M  END
> <Name>
Molecule1323

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1334

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2023

> <KregionPAH_Count>
0

> <Molecular_Weight>
58.07913

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1325
  MOLSOFT 08121118112D

 24 28  0  0  0  0  0  0  0  0999 V2000
    7.3555    0.6740    0.0000 O   0  0  0
    6.1600    0.5700    0.0000 C   0  0  3
    5.2600    1.8400    0.0000 C   0  0  0
    3.7100    1.6900    0.0000 C   0  0  0
    3.0600    0.2800    0.0000 C   0  0  0
    3.9700   -0.9400    0.0000 C   0  0  0
    3.3300   -2.3500    0.0000 C   0  0  0
    1.7800   -2.5000    0.0000 C   0  0  0
    0.8800   -1.2400    0.0000 C   0  0  0
   -0.6300   -1.3900    0.0000 C   0  0  0
   -1.5200   -0.1300    0.0000 C   0  0  0
   -0.8800    1.2400    0.0000 C   0  0  0
   -1.7800    2.5000    0.0000 C   0  0  0
   -3.3300    2.3500    0.0000 C   0  0  0
   -3.9700    0.9400    0.0000 C   0  0  0
   -5.5100    0.8000    0.0000 C   0  0  0
   -6.1600   -0.5700    0.0000 C   0  0  0
   -5.2600   -1.8400    0.0000 C   0  0  0
   -3.7100   -1.6900    0.0000 C   0  0  0
   -3.0600   -0.2800    0.0000 C   0  0  0
    0.6300    1.3900    0.0000 C   0  0  0
    1.5200    0.1300    0.0000 C   0  0  0
    5.5100   -0.8000    0.0000 C   0  0  3
    6.1967   -1.7841    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 11 20  1
 15 20  1
 12 21  1
 21 22  2
  5 22  1
  9 22  1
 23  6  1
  2 23  1
 23 24  1
M  END
> <Name>
Molecule1325

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1336

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1251

> <KregionPAH_Count>
1

> <Molecular_Weight>
312.36124

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1327
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 O   0  0  0
   -1.3064   -4.9494    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  1
M  END
> <Name>
Molecule1327

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
1

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1338

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3453

> <KregionPAH_Count>
0

> <Molecular_Weight>
165.18914

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1328
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  8 10  1
 10 11  2
 10 12  1
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule1328

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1339

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
217

> <KregionPAH_Count>
0

> <Molecular_Weight>
167.16196

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1329
  MOLSOFT 08121118112D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -7.5474    3.6002    0.0000 C   0  0  0
   -6.5078    3.0010    0.0000 N   0  0  0
   -5.2092    3.7519    0.0000 C   0  0  0
   -3.9097    3.0028    0.0000 C   0  0  0
   -3.9086    1.5029    0.0000 N   0  0  0
   -5.2071    0.7519    0.0000 C   0  0  0
   -6.5067    1.5010    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6486   -1.3517    0.0000 F   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 O   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    1.2995    2.9981    0.0000 C   0  0  0
    2.6003    3.7467    0.0000 C   0  0  0
    2.6028    4.9467    0.0000 F   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2928    2.6973    0.0000 F   0  0  0
    3.8942   -1.4964    0.0000 C   0  0  0
    4.9326   -0.8949    0.0000 O   0  0  0
    3.8963   -2.6964    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  2  7  1
  5  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 13 15  1
 15 16  2
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 17 21  1
 12 21  1
 21 22  2
  8 22  1
 22 23  1
 15 24  1
 24 25  2
 24 26  1
M  END
> <Name>
Molecule1329

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1340

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2579

> <KregionPAH_Count>
0

> <Molecular_Weight>
369.33832

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1331
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -2.5030   -2.5190    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    5.0356    1.5781    0.0000 N   0  0  0
    5.0337    2.7781    0.0000 O   0  0  0
    2.4732    1.5389    0.0000 N   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  2  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  1
 12 15  2
 15 16  1
  6 16  1
  9 16  2
M  END
> <Name>
Molecule1331

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1342

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
265

> <KregionPAH_Count>
0

> <Molecular_Weight>
214.2233

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1332
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0031    3.0008    0.0000 O   0  0  0
    1.0432    3.5994    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 O   0  0  0
   -1.0432   -3.5994    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  5  8  2
  8  9  1
  9 10  2
  8 11  1
 11 12  2
  3 12  1
 12 13  1
 13 14  1
M  END
> <Name>
Molecule1332

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1343

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2991

> <KregionPAH_Count>
0

> <Molecular_Weight>
196.19988

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1333
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    3.3606   -2.8684    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 O   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 S   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -0.9971    3.0138    0.0000 O   0  0  0
   -2.2935    3.7700    0.0000 C   0  0  0
   -2.2878    5.2708    0.0000 C   0  0  3
   -3.0306    6.4828    0.0000 C   0  0  0
   -1.5306    6.4739    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  1
 10  9  1
 10 11  1
 11 12  1
 10 12  1
  7 13  1
 13 14  2
 14 15  1
 15 16  2
  3 16  1
  6 16  1
M  END
> <Name>
Molecule1333

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1344

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2087

> <KregionPAH_Count>
0

> <Molecular_Weight>
237.27494

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1336
  MOLSOFT 08121118112D

  6  6  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 S   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  2  6  2
M  END
> <Name>
Molecule1336

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1347

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3657

> <KregionPAH_Count>
0

> <Molecular_Weight>
98.16614

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1337
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394   -0.5997    0.0000 N   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  3
M  END
> <Name>
Molecule1337

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1348

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2859

> <KregionPAH_Count>
0

> <Molecular_Weight>
70.09314

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1338
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
   11.4386   -0.8827    0.0000 C   0  0  0
   10.4003   -1.4841    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 N   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 F   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
 14 16  1
 16 17  1
 10 17  1
 17 18  2
M  END
> <Name>
Molecule1338

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1349

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
831

> <KregionPAH_Count>
0

> <Molecular_Weight>
257.26144

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1339
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -2.7750   -6.0990    0.0000 C   0  0  0
   -2.7786   -4.8990    0.0000 O   0  0  0
   -1.4816   -4.1440    0.0000 C   0  0  0
   -0.4404   -4.7405    0.0000 O   0  0  0
   -1.4860   -2.6434    0.0000 C   0  0  0
   -2.7999   -1.8770    0.0000 C   0  0  0
   -2.7999   -0.3598    0.0000 C   0  0  0
   -3.8948    0.6257    0.0000 O   0  0  0
   -3.2691    1.9709    0.0000 C   0  0  0
   -1.7832    1.7988    0.0000 O   0  0  0
   -1.4860    0.3910    0.0000 C   0  0  0
   -0.1877   -0.3598    0.0000 C   0  0  0
   -0.1877   -1.8770    0.0000 C   0  0  0
    1.0949   -2.6434    0.0000 C   0  0  0
    2.4088   -1.8770    0.0000 C   0  0  0
    2.4088   -0.3598    0.0000 C   0  0  0
    3.7071    0.3910    0.0000 C   0  0  0
    5.0106   -0.3530    0.0000 O   0  0  0
    6.0472    0.2515    0.0000 C   0  0  0
    3.7071    1.8770    0.0000 C   0  0  0
    2.3775    2.6434    0.0000 C   0  0  0
    1.0949    1.8770    0.0000 C   0  0  0
    1.0949    0.3910    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
  7 11  2
 11 12  1
 12 13  2
  5 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  1
 17 20  1
 20 21  2
 21 22  1
 22 23  2
 12 23  1
 16 23  1
M  END
> <Name>
Molecule1339

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1350

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
889

> <KregionPAH_Count>
0

> <Molecular_Weight>
310.30075

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1340
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.9395   -1.3433    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -4.9395    1.3433    0.0000 O   0  0  0
   -3.8969   -0.4545    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
  4 10  1
 10 11  2
  8 12  1
 12 13  1
 13 14  2
 13 15  1
M  END
> <Name>
Molecule1340

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1351

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1019

> <KregionPAH_Count>
0

> <Molecular_Weight>
209.19864

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1342
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
M  END
> <Name>
Molecule1342

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1353

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2240

> <KregionPAH_Count>
0

> <Molecular_Weight>
150.1778

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1343
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  6  8  1
  8  9  1
  8 10  2
  2 10  1
 10 11  1
M  END
> <Name>
Molecule1343

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1354

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3069

> <KregionPAH_Count>
0

> <Molecular_Weight>
150.22086

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1344
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0
   -3.6331   -3.6061    0.0000 C   0  0  0
   -1.5548   -3.6021    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 11 13  1
  9 14  2
  4 14  1
M  END
> <Name>
Molecule1344

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1355

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4212

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.23759

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1345
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Cl  0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
M  END
> <Name>
Molecule1345

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1356

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2135

> <KregionPAH_Count>
0

> <Molecular_Weight>
94.54008

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1346
  MOLSOFT 08121118112D

 17 20  0  0  0  0  0  0  0  0999 V2000
   -4.0376    2.5780    0.0000 N   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  0
   -3.6811    0.3133    0.0000 C   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  0
    1.1095   -0.5221    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
  5 15  1
 15 16  2
  2 16  1
 14 17  2
  6 17  1
 10 17  1
M  END
> <Name>
Molecule1346

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1357

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
475

> <KregionPAH_Count>
0

> <Molecular_Weight>
217.26524

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1347
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  3  0
    4.9394    0.1503    0.0000 O   0  0  0
    3.9000    1.9500    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
M  CHG  2   4   1   6  -1
M  END
> <Name>
Molecule1347

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1358

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3115

> <KregionPAH_Count>
0

> <Molecular_Weight>
91.06599

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1349
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 10 12  1
M  END
> <Name>
Molecule1349

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1360

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1684

> <KregionPAH_Count>
0

> <Molecular_Weight>
166.13084

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1350
  MOLSOFT 08121118112D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -3.5849    8.1344    0.0000 C   0  0  0
   -2.5508    7.5255    0.0000 N   0  0  0
   -1.5067    8.1169    0.0000 C   0  0  0
   -2.5627    6.0247    0.0000 C   0  0  0
   -1.2694    5.2632    0.0000 C   0  0  0
   -1.2813    3.7624    0.0000 C   0  0  0
    0.0120    3.0009    0.0000 N   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 F   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.6098    3.0009    0.0000 N   0  3  0
    3.6534    3.5933    0.0000 O   0  0  0
    1.5752    3.6089    0.0000 O   0  5  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  2
 20 21  1
 21 22  2
  8 22  1
 16 22  1
 21 23  1
 23 24  2
 23 25  1
M  CHG  2  23   1  25  -1
M  END
> <Name>
Molecule1350

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1361

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
471

> <KregionPAH_Count>
0

> <Molecular_Weight>
342.36746

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1351
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -0.1363    3.9856    0.0000 O   0  5  0
    0.9472    3.4697    0.0000 N   0  3  0
    1.9355    4.1504    0.0000 O   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 16 17  1
 12 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  4 21  1
 21 22  1
  7 22  1
 22 23  2
 10 23  1
 18 23  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1351

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1362

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3170

> <KregionPAH_Count>
1

> <Molecular_Weight>
299.32272

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1353
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    5.2030   -1.5008    0.0000 C   0  0  0
    6.2431   -2.0994    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
    9.0999    1.9500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.4393    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  5  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  2
M  END
> <Name>
Molecule1353

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1364

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3501

> <KregionPAH_Count>
0

> <Molecular_Weight>
184.2753

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1355
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -3.9579   -3.4569    0.0000 C   0  0  0
   -4.9980   -2.8585    0.0000 C   0  0  0
   -6.0362   -3.4604    0.0000 O   0  0  0
   -4.9998   -1.3577    0.0000 N   0  0  0
   -6.0400   -0.7593    0.0000 O   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  9 17  1
 12 17  1
 10 18  2
  6 18  1
M  END
> <Name>
Molecule1355

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1366

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
774

> <KregionPAH_Count>
0

> <Molecular_Weight>
239.26922

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1356
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0
   -3.8915   -3.7585    0.0000 C   0  0  0
   -3.8863   -5.2585    0.0000 C   0  0  0
   -2.5847   -6.0040    0.0000 C   0  0  0
   -1.2883   -5.2495    0.0000 C   0  0  0
   -1.2935   -3.7495    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
  6 14  2
  2 14  1
M  END
> <Name>
Molecule1356

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1367

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
398

> <KregionPAH_Count>
0

> <Molecular_Weight>
185.22184

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1357
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    2.5969   -1.5008    0.0000 C   0  0  0
    1.5568   -2.0994    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 S   0  0  0
    5.2000    0.0000    0.0000 S   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 C   0  0  0
    7.7999   -1.2000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
M  END
> <Name>
Molecule1357

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1368

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
819

> <KregionPAH_Count>
0

> <Molecular_Weight>
223.78646

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1358
  MOLSOFT 08121118112D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -2.1321   -5.3933    0.0000 O   0  0  0
   -1.3206   -4.5093    0.0000 C   0  0  0
    0.1436   -4.8351    0.0000 C   0  0  0
    0.5034   -5.9799    0.0000 Br  0  0  0
    1.1579   -3.7301    0.0000 C   0  0  0
    0.7080   -2.2991    0.0000 C   0  0  0
   -0.7562   -1.9732    0.0000 C   0  0  0
   -1.7705   -3.0783    0.0000 C   0  0  0
   -2.9418   -2.8176    0.0000 Br  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  3
    2.5889    0.0182    0.0000 O   0  0  0
    1.7138    1.2033    0.0000 S   0  0  0
    0.8955    2.0810    0.0000 O   0  0  0
    2.8908    1.4370    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    3.1750   -1.4834    0.0000 C   0  0  0
    3.6670   -2.9004    0.0000 C   0  0  0
    5.1402   -3.1828    0.0000 C   0  0  0
    5.5339   -4.3164    0.0000 Br  0  0  0
    6.1214   -2.0481    0.0000 C   0  0  0
    7.2999   -2.2740    0.0000 O   0  0  0
    5.6293   -0.6311    0.0000 C   0  0  0
    6.4142    0.2766    0.0000 Br  0  0  0
    4.1561   -0.3488    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
 10  6  1
 10 11  1
 11 12  1
 12 13  2
 12 14  2
 12 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 10 20  1
 15 20  1
 10 21  1
 21 22  2
 22 23  1
 23 24  1
 23 25  2
 25 26  1
 25 27  1
 27 28  1
 27 29  2
 21 29  1
M  END
> <Name>
Molecule1358

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1369

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2615

> <KregionPAH_Count>
0

> <Molecular_Weight>
669.9607

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1361
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -0.4673   -1.7027    0.0000 C   0  0  0
    0.2230   -0.7211    0.0000 O   0  0  0
    1.7200   -0.8600    0.0000 C   0  0  3
    3.2000   -1.3400    0.0000 C   0  0  3
    4.5400   -2.1100    0.0000 N   0  0  0
    3.2300   -2.8600    0.0000 C   0  0  3
    1.7500   -3.3000    0.0000 C   0  0  0
    0.8200   -2.1500    0.0000 N   0  0  0
   -0.6100   -1.6800    0.0000 C   0  0  0
   -0.6100   -0.1500    0.0000 C   0  0  0
    0.8200    0.3500    0.0000 C   0  0  3
    1.2574    1.7827    0.0000 C   0  0  0
    0.2341    2.8806    0.0000 O   0  0  0
    0.6724    4.3160    0.0000 C   0  0  0
   -0.1458    5.1939    0.0000 O   0  0  0
    1.8416    4.5860    0.0000 N   0  0  0
   -1.9300    0.6400    0.0000 C   0  0  0
   -1.9268    1.8400    0.0000 O   0  0  0
   -3.3000   -0.1700    0.0000 C   0  0  0
   -3.2900   -1.7200    0.0000 C   0  0  0
   -4.3196   -2.3364    0.0000 C   0  0  0
   -1.9300   -2.4600    0.0000 C   0  0  0
   -1.9088   -3.6598    0.0000 O   0  0  0
   -4.3442    0.4212    0.0000 N   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  6  5  1
  4  6  1
  6  7  1
  7  8  1
  3  8  1
  8  9  1
  9 10  2
 11 10  1
  3 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 14 16  1
 10 17  1
 17 18  2
 17 19  1
 19 20  2
 20 21  1
 20 22  1
  9 22  1
 22 23  2
 19 24  1
M  END
> <Name>
Molecule1361

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1373

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4091

> <KregionPAH_Count>
0

> <Molecular_Weight>
334.32722

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1362
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 O   0  0  0
    9.0999    1.9500    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
M  END
> <Name>
Molecule1362

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1374

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
418

> <KregionPAH_Count>
0

> <Molecular_Weight>
144.21143

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1363
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -5.0705    0.3857    0.0000 C   0  0  0
   -3.8948    0.6257    0.0000 N   0  0  0
   -3.2691    1.9709    0.0000 C   0  0  0
   -1.7832    1.7988    0.0000 C   0  0  0
   -1.4860    0.3910    0.0000 C   0  0  0
   -2.7999   -0.3598    0.0000 C   0  0  0
   -2.7999   -1.8770    0.0000 C   0  0  0
   -1.4860   -2.6434    0.0000 C   0  0  0
   -0.1877   -1.8770    0.0000 C   0  0  0
    1.0949   -2.6434    0.0000 C   0  0  0
    2.4088   -1.8770    0.0000 C   0  0  0
    2.4088   -0.3598    0.0000 C   0  0  0
    3.7071    0.3910    0.0000 C   0  0  0
    3.7071    1.8770    0.0000 C   0  0  0
    2.3775    2.6434    0.0000 C   0  0  0
    2.3681    3.8434    0.0000 O   0  0  0
    1.0949    1.8770    0.0000 C   0  0  0
    1.0949    0.3910    0.0000 C   0  0  0
   -0.1877   -0.3598    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  2  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 15 17  2
 17 18  1
 12 18  1
 18 19  2
  5 19  1
  9 19  1
M  END
> <Name>
Molecule1363

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1375

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2626

> <KregionPAH_Count>
1

> <Molecular_Weight>
247.29122

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1364
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -0.7079   -6.1905    0.0000 C   0  0  0
    0.3129   -5.5595    0.0000 C   0  0  0
    1.3695   -6.1284    0.0000 O   0  0  0
    0.2673   -4.0594    0.0000 O   0  0  0
   -1.0542   -3.3479    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
   -1.0744    2.3697    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  7 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
  6 16  1
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 15 24  1
 19 24  1
M  END
> <Name>
Molecule1364

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1376

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1958

> <KregionPAH_Count>
0

> <Molecular_Weight>
314.37711

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1367
  MOLSOFT 08121118112D

 39 43  0  0  0  0  0  0  0  0999 V2000
    0.6012  -18.0281    0.0000 N   0  0  0
    0.2197  -16.8903    0.0000 C   0  0  0
    1.2129  -15.7663    0.0000 N   0  0  0
    0.7360  -14.3441    0.0000 C   0  0  0
    1.5303  -13.4446    0.0000 O   0  0  0
   -0.7294  -14.0478    0.0000 N   0  0  0
   -1.7273  -15.1701    0.0000 C   0  0  0
   -1.2504  -16.5922    0.0000 C   0  0  0
   -1.3122  -12.6649    0.0000 C   0  0  3
   -0.5363  -11.3811    0.0000 O   0  0  0
   -1.5225  -10.2678    0.0000 C   0  0  3
   -1.1781   -8.8070    0.0000 C   0  0  0
    0.2589   -8.3740    0.0000 O   0  0  0
    0.6032   -6.9132    0.0000 P   0  0  0
   -0.2709   -6.0910    0.0000 O   0  0  0
   -0.5459   -7.2589    0.0000 O   0  0  0
    2.0402   -6.4801    0.0000 O   0  0  0
    2.3840   -5.0218    0.0000 C   0  0  3
    3.7662   -4.4393    0.0000 C   0  0  3
    5.0501   -5.2115    0.0000 C   0  0  0
    6.1003   -4.6309    0.0000 O   0  0  0
    3.6393   -2.9446    0.0000 O   0  0  0
    2.1852   -2.6281    0.0000 C   0  0  3
    1.4028   -3.8873    0.0000 C   0  0  3
    0.2065   -3.9814    0.0000 O   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -0.9991    2.7132    0.0000 N   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
   -2.8998  -10.8291    0.0000 C   0  0  3
   -3.9231  -10.2023    0.0000 O   0  0  0
   -2.7729  -12.3237    0.0000 C   0  0  3
   -3.6806  -13.1086    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  2  8  1
  9  6  1
  9 10  1
 11 10  1
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 14 16  1
 14 17  1
 18 17  1
 18 19  1
 19 20  1
 20 21  1
 19 22  1
 23 22  1
 23 24  1
 18 24  1
 24 25  1
 23 26  1
 26 27  1
 27 28  2
 28 29  1
 29 30  1
 30 31  1
 30 32  2
 32 33  1
 33 34  2
 34 35  1
 26 35  1
 29 35  2
 11 36  1
 36 37  1
 36 38  1
  9 38  1
 38 39  1
M  END
> <Name>
Molecule1367

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1379

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
186

> <KregionPAH_Count>
0

> <Molecular_Weight>
572.42256

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1368
  MOLSOFT 08121118112D

 20 24  0  0  0  0  0  0  0  0999 V2000
   -5.3500   -0.4500    0.0000 C   0  0  0
   -4.7600   -2.0200    0.0000 C   0  0  0
   -3.1100   -2.3100    0.0000 C   0  0  0
   -2.0200   -1.0200    0.0000 C   0  0  0
   -2.6100    0.5500    0.0000 C   0  0  0
   -4.2800    0.8100    0.0000 C   0  0  0
   -1.2400    1.4800    0.0000 C   0  0  0
   -0.9900    2.9400    0.0000 C   0  0  0
    0.3600    3.4500    0.0000 C   0  0  0
    1.4900    2.5000    0.0000 C   0  0  0
    1.2500    1.0500    0.0000 C   0  0  0
    2.3700    0.1300    0.0000 C   0  0  0
    3.7600    0.6200    0.0000 C   0  0  0
    4.8800   -0.2800    0.0000 C   0  0  0
    4.6300   -1.7400    0.0000 C   0  0  0
    3.2500   -2.2500    0.0000 C   0  0  0
    2.1200   -1.3000    0.0000 C   0  0  0
    0.7400   -1.8100    0.0000 C   0  0  0
   -0.3600   -0.8700    0.0000 C   0  0  0
   -0.1300    0.5600    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 12 17  1
 17 18  2
 18 19  1
  4 19  1
 19 20  2
  7 20  1
 11 20  1
M  END
> <Name>
Molecule1368

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1380

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1822

> <KregionPAH_Count>
0

> <Molecular_Weight>
252.30928

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1369
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.6003   -1.4978    0.0000 O   0  0  0
   -3.8990   -0.7455    0.0000 C   0  0  0
   -5.2003   -1.4932    0.0000 C   0  0  3
   -5.2024   -2.6932    0.0000 O   0  0  0
   -6.4990   -0.7410    0.0000 C   0  0  0
   -7.8003   -1.4887    0.0000 N   0  0  0
   -9.0990   -0.7365    0.0000 C   0  0  0
  -10.1394   -1.3343    0.0000 C   0  0  0
  -10.1371   -0.1345    0.0000 C   0  0  0
   -9.0969    0.4635    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  9  8  1
  9 10  1
  9 11  1
 11 12  1
 12 13  1
 13 14  1
 13 15  1
 13 16  1
  6 17  2
  2 17  1
 17 18  1
M  END
> <Name>
Molecule1369

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1381

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4291

> <KregionPAH_Count>
0

> <Molecular_Weight>
251.36449

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1372
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.6387    0.8962    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  1
 10 12  1
M  END
> <Name>
Molecule1372

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1384

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1309

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.24743

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1374
  MOLSOFT 08121118112D

 30 32  0  0  0  0  0  0  0  0999 V2000
   -5.1933    2.7032    0.0000 C   0  0  0
   -5.1950    1.5032    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    4.9360   -1.3500    0.0000 Cl  0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0058    3.0010    0.0000 N   0  0  0
   -1.2905    3.7573    0.0000 C   0  0  3
   -2.3323    3.1617    0.0000 C   0  0  0
   -1.2846    5.2581    0.0000 C   0  0  0
   -2.5809    6.0145    0.0000 C   0  0  0
   -2.5750    7.5153    0.0000 C   0  0  0
   -3.8713    8.2716    0.0000 N   0  0  0
   -3.8655    9.7724    0.0000 C   0  0  0
   -5.1618   10.5288    0.0000 C   0  0  0
   -5.1571   11.7287    0.0000 Cl  0  0  0
   -5.1758    7.5294    0.0000 C   0  0  0
   -6.4713    8.2872    0.0000 C   0  0  0
   -7.5143    7.6937    0.0000 Cl  0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 10 12  2
 12 13  1
 13 14  2
  8 14  1
 14 15  1
 15 16  1
 17 16  1
 17 18  1
 17 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  1
 23 24  1
 24 25  1
 22 26  1
 26 27  1
 27 28  1
 15 29  2
  6 29  1
 29 30  1
  3 30  2
M  END
> <Name>
Molecule1374

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1386

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4013

> <KregionPAH_Count>
0

> <Molecular_Weight>
468.84691

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
2

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1375
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 N   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 N   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 S   0  0  0
   -2.6394    0.8543    0.0000 N   0  3  0
   -3.5300    0.0501    0.0000 O   0  0  0
   -2.8910    2.0276    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  2  6  1
  5  7  1
  7  8  2
  7  9  1
M  CHG  2   7   1   9  -1
M  END
> <Name>
Molecule1375

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1387

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4041

> <KregionPAH_Count>
0

> <Molecular_Weight>
145.13982

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1376
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    4.7058    1.3058    0.0000 O   0  5  0
    3.6912    1.9466    0.0000 N   0  3  0
    3.7392    3.1456    0.0000 O   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 11 16  2
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  2
  4 21  1
 20 22  1
  6 22  2
 22 23  1
  9 23  1
 17 23  2
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1376

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1388

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
697

> <KregionPAH_Count>
0

> <Molecular_Weight>
305.37036

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1377
  MOLSOFT 08121118112D

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.7998    0.0000    0.0000 C   0  0  0
   22.0998    0.7500    0.0000 C   0  0  0
   23.1393    0.1503    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
M  END
> <Name>
Molecule1377

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1389

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2222

> <KregionPAH_Count>
0

> <Molecular_Weight>
269.50896

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1378
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
   -2.5988   -1.5004    0.0000 S   0  0  0
   -3.6384   -0.9011    0.0000 O   0  0  0
   -2.5984   -2.7004    0.0000 O   0  0  0
   -3.6377   -2.1009    0.0000 O   0  0  0
   -0.0031    3.0008    0.0000 N   0  3  0
   -1.0432    3.5993    0.0000 O   0  0  0
    1.0351    3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  6  9  1
  9 10  2
  9 11  2
  9 12  1
  4 13  1
 13 14  2
 13 15  1
M  CHG  2  13   1  15  -1
M  END
> <Name>
Molecule1378

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1390

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3561

> <KregionPAH_Count>
0

> <Molecular_Weight>
234.18664

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1380
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -5.2024    2.6932    0.0000 O   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8007    1.4864    0.0000 C   0  0  0
   -7.8049    2.6864    0.0000 O   0  0  0
   -9.0971    0.7319    0.0000 C   0  0  0
   -9.0919   -0.7681    0.0000 C   0  0  0
  -10.1291   -1.3717    0.0000 O   0  0  0
   -7.7903   -1.5136    0.0000 C   0  0  0
   -6.4939   -0.7591    0.0000 C   0  0  0
   -5.4526   -1.3556    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 10 17  1
 17 18  1
  5 19  1
 19 20  2
  2 20  1
M  END
> <Name>
Molecule1380

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1392

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3609

> <KregionPAH_Count>
0

> <Molecular_Weight>
274.26865

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1381
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
M  END
> <Name>
Molecule1381

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1393

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3027

> <KregionPAH_Count>
0

> <Molecular_Weight>
114.18546

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1382
  MOLSOFT 08121118112D

 46 53  0  0  0  0  0  0  0  0999 V2000
   -2.3230    5.4315    0.0000 C   0  0  0
   -1.2789    6.0229    0.0000 O   0  0  0
    0.0151    5.2626    0.0000 C   0  0  0
    0.0007    3.7627    0.0000 C   0  0  0
    1.2919    3.0006    0.0000 C   0  0  0
    2.5986    3.7376    0.0000 C   0  0  0
    2.6131    5.2375    0.0000 C   0  0  0
    3.9215    5.9727    0.0000 O   0  0  0
    4.9541    5.3612    0.0000 C   0  0  0
    1.3213    6.0000    0.0000 C   0  0  0
    1.3329    7.2000    0.0000 O   0  0  0
    1.2953    1.4998    0.0000 C   0  0  3
    2.6043    0.7226    0.0000 C   0  0  3
    2.6043   -0.7090    0.0000 C   0  0  3
    4.0359   -1.2135    0.0000 C   0  0  0
    4.9222    0.0000    0.0000 O   0  0  0
    4.0359    1.2135    0.0000 C   0  0  0
    4.3961    2.3582    0.0000 O   0  0  0
    1.2953   -1.4862    0.0000 C   0  0  3
    1.2857   -2.9865    0.0000 O   0  0  0
   -0.0183   -3.7293    0.0000 C   0  0  3
   -1.3250   -2.9693    0.0000 O   0  0  0
   -2.6281   -3.7064    0.0000 C   0  0  3
   -3.9178   -2.9463    0.0000 C   0  0  0
   -5.2208   -3.6834    0.0000 O   0  0  0
   -5.2341   -5.1806    0.0000 C   0  0  3
   -3.9444   -5.9408    0.0000 O   0  0  0
   -2.6414   -5.2037    0.0000 C   0  0  3
   -1.3516   -5.9638    0.0000 C   0  0  3
   -1.3659   -7.1637    0.0000 O   0  0  0
   -0.0304   -5.2268    0.0000 C   0  0  3
    1.0020   -5.8387    0.0000 O   0  0  0
   -6.5404   -5.9194    0.0000 C   0  0  0
   -6.6938   -7.3987    0.0000 C   0  0  0
   -8.1642   -7.6952    0.0000 C   0  0  0
   -8.9006   -6.3884    0.0000 C   0  0  0
   -7.8853   -5.2842    0.0000 S   0  0  0
    0.0000   -0.7090    0.0000 C   0  0  0
   -1.2953   -1.4862    0.0000 C   0  0  0
   -2.6043   -0.7090    0.0000 C   0  0  0
   -4.0359   -1.2135    0.0000 O   0  0  0
   -4.9222    0.0000    0.0000 C   0  0  0
   -4.0359    1.2135    0.0000 O   0  0  0
   -2.6043    0.7226    0.0000 C   0  0  0
   -1.2953    1.4998    0.0000 C   0  0  0
    0.0000    0.7226    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  7 10  2
  3 10  1
 10 11  1
 12  5  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 13 17  1
 17 18  2
 14 19  1
 19 20  1
 21 20  1
 21 22  1
 23 22  1
 23 24  1
 24 25  1
 26 25  1
 26 27  1
 28 27  1
 23 28  1
 28 29  1
 29 30  1
 29 31  1
 21 31  1
 31 32  1
 26 33  1
 33 34  2
 34 35  1
 35 36  2
 36 37  1
 33 37  1
 19 38  1
 38 39  2
 39 40  1
 40 41  1
 41 42  1
 42 43  1
 43 44  1
 40 44  2
 44 45  1
 45 46  2
 12 46  1
 38 46  1
M  END
> <Name>
Molecule1382

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1394

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4230

> <KregionPAH_Count>
0

> <Molecular_Weight>
656.65368

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1383
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 Cl  0  0  0
    1.3000   -0.4500    0.0000 Cl  0  0  0
    2.3394    0.1503    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
M  END
> <Name>
Molecule1383

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1395

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2924

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.2737

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1384
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -3.9072    2.7019    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  3
   -2.6111   -0.7486    0.0000 N   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    3.6321    1.3486    0.0000 Cl  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0
    3.8926   -1.4991    0.0000 S   0  0  0
    3.8934   -2.6991    0.0000 O   0  0  0
    4.9317   -0.8987    0.0000 O   0  0  0
    4.9322   -2.0986    0.0000 N   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
  7 13  1
 13 14  1
  3 14  1
  9 15  1
 15 16  2
 15 17  2
 15 18  1
M  END
> <Name>
Molecule1384

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1396

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1224

> <KregionPAH_Count>
0

> <Molecular_Weight>
289.73857

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1387
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987   -1.5004    0.0000 C   0  0  0
   -2.5964   -3.0004    0.0000 C   0  0  0
   -3.8943   -3.7525    0.0000 C   0  0  0
   -5.1945   -3.0046    0.0000 C   0  0  0
   -5.1969   -1.5046    0.0000 C   0  0  0
   -3.8990   -0.7525    0.0000 C   0  0  0
   -3.9046    0.7483    0.0000 N   0  3  0
   -4.9456    1.3451    0.0000 O   0  0  0
   -2.8674    1.3518    0.0000 O   0  5  0
   -6.4946   -3.7544    0.0000 N   0  3  0
   -7.5340   -3.1545    0.0000 O   0  0  0
   -6.4948   -4.9544    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  2
 16 18  1
 13 19  1
 19 20  2
 19 21  1
M  CHG  6   1  -1   2   1  16   1  18  -1  19   1  21  -1
M  END
> <Name>
Molecule1387

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1399

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1311

> <KregionPAH_Count>
0

> <Molecular_Weight>
289.20047

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
3

> <triazene_Count>
0

$$$$
Molecule1390
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -6.5018    3.7420    0.0000 N   0  0  0
   -7.7993    2.9876    0.0000 C   0  0  0
   -8.8407    3.5838    0.0000 O   0  0  0
   -7.7953    1.7876    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  8 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 16 17  2
 16 18  1
 14 19  1
 19 20  2
 11 20  1
M  END
> <Name>
Molecule1390

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
2

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1402

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2806

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.31044

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1391
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
  8 16  1
 16 17  2
  5 17  1
M  END
> <Name>
Molecule1391

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1403

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3303

> <KregionPAH_Count>
0

> <Molecular_Weight>
227.25852

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1392
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -6.0400    0.9791    0.0000 O   0  5  0
   -4.9998    1.5775    0.0000 N   0  3  0
   -4.9984    2.7775    0.0000 O   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
    5.0356    1.5781    0.0000 N   0  3  0
    5.0337    2.7781    0.0000 O   0  0  0
    6.0760    0.9801    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
  7 15  1
 15 16  2
  4 16  1
 12 17  1
 17 18  2
 17 19  1
M  CHG  4   1  -1   2   1  17   1  19  -1
M  END
> <Name>
Molecule1392

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1404

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1443

> <KregionPAH_Count>
0

> <Molecular_Weight>
257.20167

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule1393
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -3.9072    2.7019    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6486   -1.3517    0.0000 O   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 O   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2928    2.6973    0.0000 O   0  0  0
    3.8926   -1.4990    0.0000 C   0  0  0
    5.1929   -0.7510    0.0000 C   0  0  0
    6.4908   -1.5029    0.0000 C   0  0  0
    6.4885   -3.0029    0.0000 C   0  0  0
    7.5268   -3.6045    0.0000 O   0  0  0
    5.1883   -3.7510    0.0000 C   0  0  0
    3.8904   -2.9990    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  4  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 11 13  1
  7 13  1
 13 14  2
  3 14  1
 14 15  1
  9 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 19 21  1
 21 22  2
 16 22  1
M  END
> <Name>
Molecule1393

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1405

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3343

> <KregionPAH_Count>
0

> <Molecular_Weight>
300.26288

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1397
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
M  END
> <Name>
Molecule1397

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1409

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3434

> <KregionPAH_Count>
0

> <Molecular_Weight>
124.13722

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1399
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    6.3711   -2.8886    0.0000 C   0  0  0
    6.0065   -1.7453    0.0000 O   0  0  0
    4.5403   -1.4244    0.0000 C   0  0  0
    3.5610   -2.5149    0.0000 C   0  0  0
    2.0921   -2.2256    0.0000 C   0  0  0
    1.3075   -3.1336    0.0000 O   0  0  0
    1.5802   -0.7790    0.0000 C   0  0  0
    2.5595    0.2893    0.0000 C   0  0  0
    2.0921    1.7360    0.0000 N   0  0  0
    0.6232    2.0476    0.0000 C   0  0  0
    0.2391    3.1845    0.0000 C   0  0  0
   -0.3338    0.9348    0.0000 C   0  0  0
   -1.8473    0.9348    0.0000 C   0  0  0
   -2.8710    2.0476    0.0000 C   0  0  0
   -4.3400    1.7360    0.0000 C   0  0  0
   -4.8073    0.2671    0.0000 C   0  0  0
   -3.7613   -0.8235    0.0000 C   0  0  0
   -2.2924   -0.4674    0.0000 C   0  0  0
   -1.0683   -1.3576    0.0000 N   0  0  0
    0.0890   -0.4674    0.0000 C   0  0  0
    4.0729    0.0000    0.0000 C   0  0  0
    4.8653    0.9011    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 10 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 13 18  2
 18 19  1
 19 20  2
  7 20  1
 12 20  1
  8 21  1
  3 21  1
 21 22  2
M  END
> <Name>
Molecule1399

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1411

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
157

> <KregionPAH_Count>
0

> <Molecular_Weight>
296.32054

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1402
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
M  END
> <Name>
Molecule1402

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1414

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1823

> <KregionPAH_Count>
0

> <Molecular_Weight>
76.5248

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1405
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 10 12  1
M  CHG  4   1  -1   2   1  10   1  12  -1
M  END
> <Name>
Molecule1405

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1417

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2174

> <KregionPAH_Count>
0

> <Molecular_Weight>
168.10696

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule1407
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
M  END
> <Name>
Molecule1407

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1419

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3596

> <KregionPAH_Count>
0

> <Molecular_Weight>
121.13658

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1408
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 C   0  0  0
    5.2030   -1.5008    0.0000 C   0  0  0
    6.5039   -2.2494    0.0000 C   0  0  0
    6.5070   -3.7502    0.0000 C   0  0  0
    7.5470   -4.3487    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  5 10  1
 10 11  1
 11 12  1
 12 13  1
M  END
> <Name>
Molecule1408

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1420

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2339

> <KregionPAH_Count>
0

> <Molecular_Weight>
185.34948

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1409
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -5.2243   -2.3291    0.0000 O   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
 15 16  1
 16 17  2
  8 17  1
 17 18  1
  5 18  1
 18 19  2
  2 19  1
M  END
> <Name>
Molecule1409

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1421

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
703

> <KregionPAH_Count>
0

> <Molecular_Weight>
244.28727

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1411
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -6.2488    8.0983    0.0000 C   0  0  0
   -5.2087    7.4998    0.0000 N   0  0  0
   -4.1706    8.1016    0.0000 C   0  0  0
   -5.2057    5.9989    0.0000 C   0  0  0
   -3.9048    5.2504    0.0000 C   0  0  0
   -3.9017    3.7496    0.0000 N   0  0  0
   -2.6009    3.0010    0.0000 C   0  0  0
   -1.5627    3.6028    0.0000 O   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
 20 21  1
 21 22  2
  9 22  1
 13 22  1
M  END
> <Name>
Molecule1411

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1423

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
51

> <KregionPAH_Count>
0

> <Molecular_Weight>
294.35102

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1414
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2030   -1.5008    0.0000 C   0  0  0
    6.2431   -2.0994    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  5  8  1
  8  9  2
M  END
> <Name>
Molecule1414

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1426

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
502

> <KregionPAH_Count>
0

> <Molecular_Weight>
126.19616

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1415
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
M  END
> <Name>
Molecule1415

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1427

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
578

> <KregionPAH_Count>
0

> <Molecular_Weight>
109.12918

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1417
  MOLSOFT 08121118112D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -3.9014    3.7484    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -1.3042    3.7556    0.0000 N   0  3  0
   -1.3079    4.9556    0.0000 O   0  0  0
   -0.2630    3.1591    0.0000 O   0  5  0
   -6.4987    3.7473    0.0000 N   0  3  0
   -6.4989    4.9473    0.0000 O   0  0  0
   -7.5380    3.1475    0.0000 O   0  5  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
 14 16  1
 11 17  1
 17 18  2
 17 19  1
  7 20  1
 20 21  2
  4 21  1
 20 22  1
 22 23  2
 22 24  1
M  CHG  8   1  -1   2   1  14   1  16  -1  17   1  19  -1  22   1  24  -1
M  END
> <Name>
Molecule1417

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1429

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3279

> <KregionPAH_Count>
0

> <Molecular_Weight>
334.19804

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
4

> <triazene_Count>
0

$$$$
Molecule1418
  MOLSOFT 08121118112D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.2333   -3.6148    0.0000 C   0  0  0
    5.1959   -3.0115    0.0000 C   0  0  0
    6.2371   -2.4150    0.0000 C   0  0  0
    5.2001   -1.8115    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -2.5955   -2.7031    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    5.1895   -7.5109    0.0000 C   0  0  0
    6.4885   -8.2610    0.0000 C   0  0  0
    7.7875   -7.5110    0.0000 C   0  0  0
    7.7876   -6.0110    0.0000 C   0  0  0
    6.4885   -5.2610    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  1
 15 16  1
 14 17  2
  9 17  1
  5 18  1
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 19 24  1
M  END
> <Name>
Molecule1418

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1430

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3366

> <KregionPAH_Count>
0

> <Molecular_Weight>
327.4174

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1422
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -8.8376    5.8640    0.0000 N   0  0  0
   -7.7996    5.2617    0.0000 C   0  0  0
   -7.8029    3.7617    0.0000 C   0  0  0
   -6.5055    3.0088    0.0000 C   0  0  0
   -5.2049    3.7560    0.0000 C   0  0  0
   -5.2016    5.2560    0.0000 C   0  0  0
   -6.4990    6.0088    0.0000 C   0  0  0
   -3.9067    3.0027    0.0000 S   0  0  0
   -2.8664    3.6008    0.0000 O   0  0  0
   -2.8685    2.4010    0.0000 O   0  0  0
   -3.9091    1.5019    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 Cl  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  8 10  2
  8 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 16 18  1
 18 19  2
 19 20  1
 20 21  2
 15 21  1
 21 22  1
 12 22  2
M  END
> <Name>
Molecule1422

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
1

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1434

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
581

> <KregionPAH_Count>
0

> <Molecular_Weight>
334.78073

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1423
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.0446    3.6095    0.0000 O   0  5  0
   -0.9971    3.0138    0.0000 N   0  3  0
   -2.0337    3.6184    0.0000 O   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  2
  4 12  1
  8 12  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1423

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1435

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
352

> <KregionPAH_Count>
0

> <Molecular_Weight>
163.1335

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1424
  MOLSOFT 08121118112D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -5.1933    2.7032    0.0000 C   0  0  0
   -5.1950    1.5032    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    4.9360   -1.3500    0.0000 Cl  0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0058    3.0010    0.0000 N   0  0  0
   -1.2905    3.7573    0.0000 C   0  0  0
   -1.2846    5.2581    0.0000 C   0  0  0
   -2.5809    6.0145    0.0000 C   0  0  0
   -2.5750    7.5153    0.0000 N   0  0  0
   -3.8713    8.2716    0.0000 C   0  0  0
   -3.8655    9.7724    0.0000 C   0  0  0
   -4.9019   10.3772    0.0000 Cl  0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 10 12  2
 12 13  1
 13 14  2
  8 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  1
 15 24  2
  6 24  1
 24 25  1
  3 25  2
M  END
> <Name>
Molecule1424

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1436

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2953

> <KregionPAH_Count>
0

> <Molecular_Weight>
379.28359

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1426
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
M  END
> <Name>
Molecule1426

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1438

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3897

> <KregionPAH_Count>
0

> <Molecular_Weight>
87.16341

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1427
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.0330   -4.0684    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 O   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.0825    2.3453    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  4 13  1
  8 13  1
M  END
> <Name>
Molecule1427

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1439

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2752

> <KregionPAH_Count>
0

> <Molecular_Weight>
174.1959

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1429
  MOLSOFT 08121118112D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.0534    7.2069    0.0000 C   0  0  0
    0.0404    6.0070    0.0000 O   0  0  0
    1.3315    5.2417    0.0000 C   0  0  0
    2.6375    5.9794    0.0000 C   0  0  0
    3.9294    5.2172    0.0000 C   0  0  0
    5.2377    5.9527    0.0000 N   0  0  0
    6.5292    5.1883    0.0000 S   0  0  0
    7.5753    5.7763    0.0000 O   0  0  0
    6.5159    3.9883    0.0000 O   0  0  0
    7.5616    4.5766    0.0000 C   0  0  0
    3.9153    3.7173    0.0000 C   0  0  0
    2.6093    2.9796    0.0000 C   0  0  0
    1.3173    3.7417    0.0000 C   0  0  0
    0.0120    3.0009    0.0000 N   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  2
  7 10  1
  5 11  2
 11 12  1
 12 13  2
  3 13  1
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 16 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 15 28  1
 23 28  1
M  END
> <Name>
Molecule1429

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
1

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1441

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3391

> <KregionPAH_Count>
0

> <Molecular_Weight>
393.45885

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1430
  MOLSOFT 08121118112D

 26 26  0  0  0  0  0  0  0  0999 V2000
   11.4386   -0.8827    0.0000 C   0  0  0
   10.4003   -1.4841    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -2.3421   -3.1476    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 O   0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  3
   -3.6460   -5.3970    0.0000 C   0  0  0
   -2.6109   -7.4996    0.0000 C   0  0  0
   -3.9117   -8.2482    0.0000 N   0  0  0
   -3.9148   -9.7490    0.0000 C   0  0  0
   -4.9549  -10.3475    0.0000 C   0  0  0
   -5.2117   -7.4982    0.0000 C   0  0  0
   -6.2511   -8.0978    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
 15 16  1
 16 17  2
 16 18  1
 19 18  1
 19 20  1
 19 21  1
 21 22  1
 22 23  1
 23 24  1
 22 25  1
 25 26  1
M  END
> <Name>
Molecule1430

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1442

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1068

> <KregionPAH_Count>
0

> <Molecular_Weight>
364.52213

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1431
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
   13.7783   -7.2378    0.0000 O   0  0  0
   12.7992   -6.6725    0.0000 C   0  0  0
   11.5754   -7.3791    0.0000 C   0  0  0
   10.3516   -6.6726    0.0000 C   0  0  0
   10.3516   -5.2595    0.0000 C   0  0  0
    9.1270   -4.5525    0.0000 N   0  3  0
    8.1480   -3.9873    0.0000 N   0  5  0
   11.5754   -4.5529    0.0000 C   0  0  0
   12.7992   -5.2594    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  2
  5  8  1
  8  9  2
  2  9  1
M  CHG  2   6   1   7  -1
M  END
> <Name>
Molecule1431

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1443

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
625

> <KregionPAH_Count>
0

> <Molecular_Weight>
120.10875

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
1

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1433
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
   -6.9811   -1.0160    0.0000 C   0  0  0
   -5.9406   -0.4182    0.0000 C   0  0  0
   -4.6420   -1.1706    0.0000 C   0  0  0
   -3.3407   -0.4229    0.0000 O   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  7  8  1
  6  8  1
M  END
> <Name>
Molecule1433

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1445

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2105

> <KregionPAH_Count>
0

> <Molecular_Weight>
114.1424

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1434
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.2535   -9.7611    0.0000 C   0  0  0
    1.5502   -8.7888    0.0000 C   0  0  0
    2.1626   -7.4186    0.0000 C   0  0  3
    3.3562   -7.2953    0.0000 C   0  0  0
    1.2830   -6.2026    0.0000 O   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    3.0890   -4.7091    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 N   0  3  0
   -1.0432    3.3727    0.0000 O   0  0  0
    1.0350    3.3761    0.0000 O   0  5  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 10 14  2
 12 15  1
 15 16  2
 15 17  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule1434

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1446

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3404

> <KregionPAH_Count>
0

> <Molecular_Weight>
239.22462

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1436
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
M  END
> <Name>
Molecule1436

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1448

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1835

> <KregionPAH_Count>
0

> <Molecular_Weight>
132.15767

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1439
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
M  END
> <Name>
Molecule1439

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1451

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2321

> <KregionPAH_Count>
0

> <Molecular_Weight>
106.165

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1440
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.3877   -3.5218    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    3.3606   -2.8684    0.0000 O   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.1812    2.6271    0.0000 C   0  0  0
    3.6500    2.9355    0.0000 C   0  0  0
    4.6488    1.8163    0.0000 C   0  0  0
    6.1174    2.1217    0.0000 C   0  0  0
    6.5873    3.5462    0.0000 C   0  0  0
    7.7622    3.7904    0.0000 Cl  0  0  0
    5.5886    4.6654    0.0000 C   0  0  0
    4.1200    4.3600    0.0000 C   0  0  0
    3.3211    5.2554    0.0000 Cl  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
 14 15  1
  6 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  4 21  1
 16 21  1
M  END
> <Name>
Molecule1440

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1452

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3710

> <KregionPAH_Count>
0

> <Molecular_Weight>
321.1581

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1441
  MOLSOFT 08121118112D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6384   -0.9011    0.0000 C   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    2.5984   -2.7004    0.0000 C   0  0  0
    3.6377   -2.1009    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0
   -1.3092    5.2494    0.0000 C   0  0  0
   -2.6108    5.9949    0.0000 C   0  0  0
   -3.9073    5.2404    0.0000 C   0  0  0
   -4.9486    5.8368    0.0000 O   0  0  0
   -3.9021    3.7404    0.0000 C   0  0  0
   -2.6005    2.9949    0.0000 C   0  0  0
   -5.1992    2.9855    0.0000 C   0  0  0
   -6.2409    3.5812    0.0000 C   0  0  0
   -5.1947    1.7855    0.0000 C   0  0  0
   -6.2361    2.3814    0.0000 C   0  0  0
   -2.6160    7.4957    0.0000 C   0  0  0
   -1.5793    8.1000    0.0000 C   0  0  0
   -3.6575    8.0918    0.0000 C   0  0  0
   -2.6208    8.6957    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
   -2.5988   -1.5004    0.0000 C   0  0  0
   -3.6384   -0.9011    0.0000 C   0  0  0
   -2.5984   -2.7004    0.0000 C   0  0  0
   -3.6377   -2.1009    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
  9 15  1
 14 16  1
 16 17  1
 16 18  1
 16 19  1
 11 20  1
 20 21  1
 20 22  1
 20 23  1
  7 24  2
 24 25  1
 25 26  2
  5 26  1
 26 27  1
 25 28  1
 28 29  1
 28 30  1
 28 31  1
M  END
> <Name>
Molecule1441

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1453

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2908

> <KregionPAH_Count>
0

> <Molecular_Weight>
424.65845

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1442
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  4  6  1
M  END
> <Name>
Molecule1442

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1454

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2736

> <KregionPAH_Count>
0

> <Molecular_Weight>
84.11642

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1443
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -3.8969   -0.4545    0.0000 O   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  3
   -6.4969   -0.4591    0.0000 C   0  0  0
   -7.5395    1.3388    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 12 11  1
 12 13  1
 12 14  1
  7 15  1
 15 16  2
  4 16  1
M  END
> <Name>
Molecule1443

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1455

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
679

> <KregionPAH_Count>
0

> <Molecular_Weight>
223.26828

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1444
  MOLSOFT 08121118112D

 27 30  0  0  0  0  0  0  0  0999 V2000
   16.5197   -6.5260    0.0000 O   0  0  0
   15.9466   -5.5374    0.0000 C   0  0  0
   16.5165   -4.5470    0.0000 O   0  0  0
   14.5173   -5.5405    0.0000 C   0  0  0
   13.8032   -6.7776    0.0000 C   0  0  0
   12.3749   -6.7777    0.0000 C   0  0  0
   11.6604   -5.5407    0.0000 C   0  0  0
   10.2312   -5.5380    0.0000 N   0  0  0
    9.5183   -4.2994    0.0000 C   0  0  0
    8.0900   -4.2859    0.0000 C   0  0  0
    7.3644   -5.5163    0.0000 C   0  0  0
    5.9361   -5.5029    0.0000 C   0  0  0
    5.2333   -4.2590    0.0000 C   0  0  0
    5.9590   -3.0286    0.0000 C   0  0  0
    7.3873   -3.0421    0.0000 C   0  0  0
    8.1128   -1.8117    0.0000 N   0  0  0
    9.5259   -1.8338    0.0000 C   0  0  0
   10.2666   -0.5949    0.0000 C   0  0  0
   11.6950   -0.6083    0.0000 C   0  0  0
   12.3978   -1.8521    0.0000 C   0  0  0
   11.6721   -3.0825    0.0000 C   0  0  0
   10.2287   -3.0776    0.0000 C   0  0  0
   12.3747   -4.3037    0.0000 C   0  0  0
   13.8030   -4.3035    0.0000 C   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 10 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
  9 22  1
 17 22  1
  7 23  1
 23 24  2
  4 24  1
 19 26  1
 25 26  2
 25 27  2
M  CHG  2  25   1  27  -1
M  END
> <Name>
Molecule1444

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1456

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
600

> <KregionPAH_Count>
0

> <Molecular_Weight>
355.34952

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1446
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.4070   -7.8892    0.0000 O   0  5  0
    6.1107   -6.9172    0.0000 N   0  3  0
    7.3043   -7.0409    0.0000 O   0  0  0
    5.4984   -5.5497    0.0000 C   0  0  0
    4.0312   -5.2378    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    5.2447   -3.1359    0.0000 C   0  0  0
    6.2484   -4.2507    0.0000 S   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  4  8  1
  6  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1446

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1458

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3261

> <KregionPAH_Count>
0

> <Molecular_Weight>
248.25782

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1447
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 C   0  0  0
    9.0999    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  1
 10 11  1
 10 12  1
M  END
> <Name>
Molecule1447

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1459

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
539

> <KregionPAH_Count>
0

> <Molecular_Weight>
172.26459

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1448
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 Cl  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
M  END
> <Name>
Molecule1448

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1460

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2115

> <KregionPAH_Count>
0

> <Molecular_Weight>
127.57154

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1451
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    5.2024   -2.6932    0.0000 O   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    6.2387   -0.8917    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  2
 10 11  1
 10 12  1
 12 13  2
  6 13  1
 13 14  1
M  END
> <Name>
Molecule1451

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1463

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
778

> <KregionPAH_Count>
0

> <Molecular_Weight>
255.4825

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1452
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  5  0
    1.3000    0.7500    0.0000 N   0  3  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Cl  0  0  0
    3.6391   -0.6002    0.0000 Cl  0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  4  6  1
  4  7  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1452

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1464

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2882

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.3752

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1455
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.8218   -2.1229    0.0000 O   0  5  0
    1.6281   -2.2462    0.0000 N   0  3  0
    1.1385   -3.3418    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 C   0  0  0
   -1.0432    3.3727    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  6  9  2
  9 10  1
  4 10  2
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1455

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1467

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3827

> <KregionPAH_Count>
0

> <Molecular_Weight>
141.08161

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1456
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  7  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule1456

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1468

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1175

> <KregionPAH_Count>
0

> <Molecular_Weight>
153.13538

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1459
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 S   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  3  9  1
M  END
> <Name>
Molecule1459

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1471

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2375

> <KregionPAH_Count>
0

> <Molecular_Weight>
158.64847

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1460
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  7 10  1
 10 11  2
  4 11  1
M  END
> <Name>
Molecule1460

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1472

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2361

> <KregionPAH_Count>
0

> <Molecular_Weight>
151.16256

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1461
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  8 10  1
 10 11  1
 10 12  2
  4 12  1
M  END
> <Name>
Molecule1461

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1473

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3946

> <KregionPAH_Count>
0

> <Molecular_Weight>
170.11953

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1462
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
    1.2148   -7.1771    0.0000 C   0  0  0
    1.0337   -5.9908    0.0000 C   0  0  0
    2.2047   -5.0521    0.0000 C   0  0  0
    1.9800   -3.5800    0.0000 N   0  0  0
    2.5400   -2.1300    0.0000 C   0  0  3
    1.0100   -2.3700    0.0000 C   0  0  3
    0.0900   -1.1500    0.0000 C   0  0  0
   -1.4500   -1.4000    0.0000 C   0  0  0
   -2.4300   -0.2100    0.0000 C   0  0  0
   -1.8700    1.2000    0.0000 C   0  0  0
   -0.3200    1.4400    0.0000 C   0  0  0
    0.5700    0.2700    0.0000 C   0  0  0
    2.1200    0.5100    0.0000 C   0  0  0
    2.6800    1.9200    0.0000 C   0  0  0
    4.2100    2.1600    0.0000 C   0  0  0
    5.1800    0.9500    0.0000 C   0  0  0
    4.6300   -0.4300    0.0000 C   0  0  0
    3.1000   -0.6700    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  4  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  5 18  1
 13 18  1
M  END
> <Name>
Molecule1462

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1474

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2122

> <KregionPAH_Count>
0

> <Molecular_Weight>
233.3077

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1465
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  5  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule1465

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1477

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1775

> <KregionPAH_Count>
0

> <Molecular_Weight>
153.13868

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1466
  MOLSOFT 08121118112D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -0.0066    3.2432    0.0000 O   0  0  0
   -1.0607    2.6698    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -1.0542   -3.3479    0.0000 C   0  0  0
    0.2673   -4.0594    0.0000 O   0  0  0
    0.3129   -5.5595    0.0000 S   0  0  0
    1.3695   -6.1284    0.0000 O   0  0  0
   -0.7079   -6.1905    0.0000 O   0  0  0
    0.3487   -6.7590    0.0000 O   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  4  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 13 15  2
 13 16  1
 10 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 20 25  1
 25 26  2
  3 26  1
 17 26  1
M  END
> <Name>
Molecule1466

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1478

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1561

> <KregionPAH_Count>
0

> <Molecular_Weight>
368.40304

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1467
  MOLSOFT 08121118112D

 47 52  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -3.8758    6.0130    0.0000 C   0  0  0
   -3.8669    7.5130    0.0000 C   0  0  0
   -2.5634    8.2553    0.0000 C   0  0  0
   -1.2688    7.4976    0.0000 C   0  0  0
   -1.2777    5.9976    0.0000 C   0  0  0
   -2.5545    9.7560    0.0000 C   0  0  0
   -3.8479   10.5158    0.0000 C   0  0  0
   -3.8366   12.0158    0.0000 C   0  0  0
   -2.5320   12.7560    0.0000 C   0  0  0
   -1.2386   11.9963    0.0000 C   0  0  0
   -1.2499   10.4963    0.0000 C   0  0  0
   -2.5176   14.2568    0.0000 N   0  0  0
   -1.2112   14.9956    0.0000 N   0  0  0
   -1.1969   16.4963    0.0000 C   0  0  0
   -2.4880   17.2551    0.0000 C   0  0  0
   -2.4659   18.7679    0.0000 C   0  0  0
   -1.1630   19.5051    0.0000 C   0  0  0
   -1.1502   21.0021    0.0000 C   0  0  0
    0.1528   21.7393    0.0000 C   0  0  0
    1.4429   20.9795    0.0000 C   0  0  0
    1.4302   19.4825    0.0000 C   0  0  0
    0.1272   18.7453    0.0000 C   0  0  0
    0.1144   17.2483    0.0000 C   0  0  0
    1.1502   16.6423    0.0000 N   0  0  0
   -3.7547   19.5371    0.0000 S   0  0  0
   -4.8029   18.9529    0.0000 O   0  0  0
   -3.7368   20.7369    0.0000 O   0  0  0
   -4.7848   20.1526    0.0000 O   0  0  0
    3.8926   -1.4991    0.0000 S   0  0  0
    3.8934   -2.6991    0.0000 O   0  0  0
    4.9317   -0.8987    0.0000 O   0  0  0
    4.9322   -2.0986    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
  5 11  1
 11 12  2
  2 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
 18 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 21 26  1
 24 27  1
 27 28  2
 28 29  1
 29 30  2
 30 31  1
 31 32  2
 32 33  1
 33 34  2
 34 35  1
 35 36  2
 36 37  1
 32 37  1
 37 38  2
 29 38  1
 38 39  1
 31 40  1
 40 41  2
 40 42  2
 40 43  1
  7 44  1
 44 45  2
 44 46  2
 44 47  1
M  END
> <Name>
Molecule1467

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1479

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1575

> <KregionPAH_Count>
0

> <Molecular_Weight>
668.69896

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
2

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1468
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -2.5978    2.7002    0.0000 O   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    2.6015    2.7002    0.0000 O   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 13 15  2
  9 15  1
 15 16  1
 16 17  2
 16 18  1
  2 18  1
  6 18  2
M  END
> <Name>
Molecule1468

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1480

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2495

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.21092

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1472
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.9616   -2.2794    0.0000 C   0  0  0
    6.3513   -1.2462    0.0000 O   0  0  0
    4.8506   -1.2602    0.0000 C   0  0  0
    4.2606   -2.3052    0.0000 O   0  0  0
    4.0872    0.0320    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
   -3.6187   -1.4919    0.0000 C   0  0  0
   -4.9162   -0.7376    0.0000 N   0  0  0
   -5.9576   -1.3338    0.0000 O   0  0  0
   -3.6267   -2.9927    0.0000 C   0  0  0
   -4.9282   -3.7385    0.0000 C   0  0  0
   -4.9331   -5.2385    0.0000 C   0  0  0
   -3.6365   -5.9928    0.0000 C   0  0  0
   -3.6404   -7.1928    0.0000 F   0  0  0
   -2.3350   -5.2470    0.0000 C   0  0  0
   -2.3301   -3.7470    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
  6 14  2
 11 15  1
 15 16  2
 16 17  1
 15 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 21 23  1
 23 24  2
 18 24  1
M  END
> <Name>
Molecule1472

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1484

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
467

> <KregionPAH_Count>
0

> <Molecular_Weight>
328.29782

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1474
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
   -6.2768    1.4542    0.0000 F   0  0  0
   -5.2400    0.8500    0.0000 C   0  0  0
   -5.2400   -0.9600    0.0000 C   0  0  0
   -4.0100   -1.6600    0.0000 C   0  0  0
   -2.8200   -0.9500    0.0000 C   0  0  0
   -1.6200   -1.6600    0.0000 C   0  0  0
   -0.4200   -0.9500    0.0000 C   0  0  0
   -0.4400    0.8600    0.0000 C   0  0  0
   -1.6400    1.5400    0.0000 C   0  0  0
   -2.8200    0.8500    0.0000 C   0  0  0
   -4.0400    1.5300    0.0000 C   0  0  0
    0.9300    1.1400    0.0000 C   0  0  0
    1.6300    2.3600    0.0000 C   0  0  0
    3.0300    2.3300    0.0000 C   0  0  0
    3.7200    1.1200    0.0000 C   0  0  0
    3.0200    0.0000    0.0000 C   0  0  0
    3.7100   -1.2800    0.0000 C   0  0  0
    2.9900   -2.4800    0.0000 C   0  0  0
    1.6100   -2.4500    0.0000 C   0  0  0
    0.9200   -1.2600    0.0000 C   0  0  0
    1.6200    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
  8 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
  7 20  1
 20 21  2
 12 21  1
 16 21  1
M  END
> <Name>
Molecule1474

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1486

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
842

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.29974

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1475
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.5000   -0.4500    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    5.4608    0.1498    0.0000 C   0  0  0
    5.2000    1.5000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    2.6000    1.5000    0.0000 C   0  0  0
    2.6000    2.7000    0.0000 C   0  0  0
    1.5608    2.1002    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 N   0  0  0
    7.7999    1.5000    0.0000 C   0  0  0
    8.8394    2.0997    0.0000 N   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  1
  6  9  1
  9 10  3
  2 11  1
 11 12  3
M  END
> <Name>
Molecule1475

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1487

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
274

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.20768

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1477
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  3  0
    1.3000    1.9500    0.0000 C   0  0  0
    0.2609    1.3502    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  2
  6  8  1
M  CHG  1   2   1
M  END
> <Name>
Molecule1477

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1489

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4021

> <KregionPAH_Count>
0

> <Molecular_Weight>
118.15427

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1478
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
M  END
> <Name>
Molecule1478

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1490

> <Kazius>
1

> <KaziusExpAmes>
1
0

> <KaziusIndex>
914
3390

> <KregionPAH_Count>
0

> <Molecular_Weight>
105.13563

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1479
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    4.9360   -1.3500    0.0000 O   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  1
 10 12  2
 12 13  1
 13 14  2
  8 14  1
 14 15  1
 15 16  2
 15 17  1
  5 17  1
 17 18  2
  2 18  1
M  END
> <Name>
Molecule1479

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1491

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
658

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.21091

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1480
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
    0.0031    3.0008    0.0000 N   0  3  0
    1.0432    3.5994    0.0000 O   0  0  0
   -1.0351    3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
  8  9  1
  4 10  1
 10 11  2
 10 12  1
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule1480

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1492

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
443

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.58374

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1481
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 P   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    1.2761   -0.7669    0.0000 O   0  0  0
    1.2770   -1.9669    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 Cl  0  0  0
    6.2391   -0.6002    0.0000 Cl  0  0  0
    5.2000   -1.2000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  7  3  1
  7  8  1
  7  9  1
  9 10  1
  9 11  1
  9 12  1
M  END
> <Name>
Molecule1481

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1493

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3074

> <KregionPAH_Count>
0

> <Molecular_Weight>
257.43668

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1482
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.8218   -2.1229    0.0000 O   0  5  0
    1.6281   -2.2462    0.0000 N   0  3  0
    1.1385   -3.3418    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 C   0  0  0
   -1.3040    3.5228    0.0000 N   0  0  0
   -1.3071    5.0236    0.0000 N   0  0  0
   -0.0936    5.8834    0.0000 C   0  0  0
   -0.5571    7.3100    0.0000 C   0  0  0
   -2.0571    7.3100    0.0000 O   0  0  0
   -2.5206    5.8834    0.0000 C   0  0  0
   -3.6597    5.5057    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
  9 13  1
 13 14  2
  6 15  2
 15 16  1
  4 16  2
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1482

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1494

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1522

> <KregionPAH_Count>
0

> <Molecular_Weight>
225.15828

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1485
  MOLSOFT 08121118112D

 21 21  0  0  0  0  0  0  0  0999 V2000
    7.7798  -11.7187    0.0000 C   0  0  0
    7.7815  -10.5187    0.0000 C   0  0  0
    6.4833   -9.7656    0.0000 C   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  3
    3.8847   -8.2572    0.0000 C   0  0  0
    2.8473   -7.6539    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.6387    0.8962    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  5  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  1
 17 20  1
 20 21  2
 14 21  1
M  END
> <Name>
Molecule1485

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1497

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
146

> <KregionPAH_Count>
0

> <Molecular_Weight>
290.39724

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1489
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
M  END
> <Name>
Molecule1489

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1501

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4126

> <KregionPAH_Count>
0

> <Molecular_Weight>
136.15122

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1491
  MOLSOFT 08121118112D

 20 20  0  0  0  0  0  0  0  0999 V2000
    8.8387   -0.8872    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 O   0  0  0
    5.2003   -1.4932    0.0000 P   0  0  0
    5.2024   -2.6932    0.0000 O   0  0  0
    6.5256   -2.2578    0.0000 O   0  0  0
    6.5270   -3.7586    0.0000 C   0  0  0
    7.5664   -4.3583    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6060   -2.9986    0.0000 C   0  0  0
    3.6472   -3.5953    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 10 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 16 18  1
 18 19  2
 13 19  1
 19 20  1
M  END
> <Name>
Molecule1491

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1503

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2270

> <KregionPAH_Count>
0

> <Molecular_Weight>
359.56992

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1494
  MOLSOFT 08121118112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 O   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8003    1.4887    0.0000 C   0  0  0
   -9.0990    0.7364    0.0000 O   0  0  0
  -10.4003    1.4841    0.0000 C   0  0  0
  -10.4024    2.6841    0.0000 O   0  0  0
  -11.6990    0.7318    0.0000 C   0  0  0
  -13.0007    1.4773    0.0000 C   0  0  0
  -14.2971    0.7228    0.0000 C   0  0  0
  -14.2919   -0.7772    0.0000 C   0  0  0
  -15.3290   -1.3808    0.0000 N   0  0  0
  -12.9903   -1.5227    0.0000 C   0  0  0
  -11.6938   -0.7682    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 15 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 20 22  1
 22 23  2
 17 23  1
M  END
> <Name>
Molecule1494

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1507

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3958

> <KregionPAH_Count>
0

> <Molecular_Weight>
314.33582

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1495
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.2535   -9.7611    0.0000 C   0  0  0
    1.5502   -8.7888    0.0000 C   0  0  0
    0.3565   -8.9122    0.0000 C   0  0  0
    2.1626   -7.4186    0.0000 C   0  0  0
    1.2830   -6.2026    0.0000 O   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    3.0890   -4.7091    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 N   0  3  0
   -1.0432    3.3727    0.0000 O   0  0  0
    1.0350    3.3761    0.0000 O   0  5  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 10 14  2
 12 15  1
 15 16  2
 15 17  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule1495

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1508

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2309

> <KregionPAH_Count>
0

> <Molecular_Weight>
239.22462

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1496
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  2  8  2
M  END
> <Name>
Molecule1496

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1509

> <Kazius>
1

> <KaziusExpAmes>
1
1

> <KaziusIndex>
2283
4085

> <KregionPAH_Count>
0

> <Molecular_Weight>
113.07481

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1497
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.0432   -3.5994    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
M  END
> <Name>
Molecule1497

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1510

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
453

> <KregionPAH_Count>
0

> <Molecular_Weight>
130.1864

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1498
  MOLSOFT 08121118112D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -5.2018    2.7678    0.0000 O   0  0  0
   -4.1599    2.1724    0.0000 C   0  0  0
   -4.1599    0.6471    0.0000 C   0  0  0
   -2.8657    0.0000    0.0000 C   0  0  0
   -1.5253    0.6471    0.0000 C   0  0  0
   -1.5253    2.1724    0.0000 C   0  0  0
   -0.2311    2.9351    0.0000 O   0  0  0
    1.0400    2.1724    0.0000 C   0  0  0
    2.3804    2.9351    0.0000 C   0  0  0
    3.6746    2.1724    0.0000 C   0  0  0
    4.7165    2.7678    0.0000 O   0  0  0
    3.6746    0.6471    0.0000 C   0  0  0
    2.3804    0.0000    0.0000 C   0  0  0
    1.0400    0.6471    0.0000 C   0  0  0
   -0.2311    0.0000    0.0000 C   0  0  3
    1.1324   -0.6471    0.0000 O   0  0  0
    1.0169   -2.1493    0.0000 C   0  0  0
    1.9397   -2.9164    0.0000 O   0  0  0
   -0.3698   -2.5191    0.0000 C   0  0  0
   -1.0400   -3.8826    0.0000 C   0  0  0
   -2.5422   -3.9750    0.0000 C   0  0  0
   -3.3742   -2.7502    0.0000 C   0  0  0
   -2.7040   -1.3866    0.0000 C   0  0  0
   -1.2018   -1.2711    0.0000 C   0  0  0
   -2.8657    2.9351    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 10 12  2
 12 13  1
 13 14  2
  8 14  1
 15 14  1
 15  5  1
 15 16  1
 16 17  1
 17 18  2
 17 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 15 24  1
 19 24  1
  6 25  2
  2 25  1
M  END
> <Name>
Molecule1498

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1511

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4269

> <KregionPAH_Count>
0

> <Molecular_Weight>
332.30628

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1499
  MOLSOFT 08121118112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
    9.0999    1.9500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.4393    0.5997    0.0000 C   0  0  0
   10.3999   -1.2000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 12 14  1
M  END
> <Name>
Molecule1499

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1512

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
23

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.21576

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1500
  MOLSOFT 08121118112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.3393    0.1503    0.0000 O   0  0  0
   14.2999    1.9500    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
M  END
> <Name>
Molecule1500

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1513

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3595

> <KregionPAH_Count>
0

> <Molecular_Weight>
200.31776

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1501
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -3.0008    0.0000 C   0  0  0
   -1.2978   -3.7529    0.0000 C   0  0  0
   -1.2955   -5.2529    0.0000 C   0  0  0
    0.0048   -6.0009    0.0000 C   0  0  0
    0.0067   -7.2009    0.0000 N   0  0  0
    1.3026   -5.2488    0.0000 C   0  0  0
    1.3002   -3.7488    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
M  END
> <Name>
Molecule1501

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1514

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2666

> <KregionPAH_Count>
0

> <Molecular_Weight>
183.24902

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1503
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    5.9984   -4.7960    0.0000 C   0  0  0
    4.8054   -4.6666    0.0000 N   0  0  0
    3.9195   -5.8781    0.0000 C   0  0  0
    4.5250   -7.2514    0.0000 S   0  0  0
    3.8167   -8.2201    0.0000 O   0  0  0
    5.0095   -8.3492    0.0000 O   0  0  0
    5.7180   -7.3808    0.0000 O   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  0
    4.9531   -1.9978    0.0000 C   0  0  0
    6.1467   -1.8742    0.0000 C   0  0  0
    3.9511   -0.8815    0.0000 N   0  0  0
    4.1955    0.2934    0.0000 C   0  0  0
    2.5987   -1.5004    0.0000 N   0  0  0
    2.7343   -2.9815    0.0000 C   0  0  0
    1.8365   -3.7777    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  2
  4  7  1
  2  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  1
 11 13  1
 13 14  1
  8 14  1
 14 15  2
 13 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
M  END
> <Name>
Molecule1503

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1516

> <Kazius>
1

> <KaziusExpAmes>
1
1

> <KaziusIndex>
282
2553

> <KregionPAH_Count>
0

> <Molecular_Weight>
311.35678

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1505
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
   -2.0412   -2.3781    0.0000 Cl  0  0  0
   -2.0404   -1.1781    0.0000 C   0  0  0
   -3.0795   -0.5777    0.0000 Cl  0  0  0
   -3.0799   -1.7776    0.0000 Cl  0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  5  2  1
  5  6  1
  6  7  1
  5  7  1
M  END
> <Name>
Molecule1505

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1518

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1737

> <KregionPAH_Count>
0

> <Molecular_Weight>
161.41432

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1508
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 C   0  0  0
   -2.5956    2.7031    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -2.5955   -2.7031    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  5  8  1
  8  9  1
  9 10  1
  8 11  2
  2 11  1
 11 12  1
M  END
> <Name>
Molecule1508

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1521

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4286

> <KregionPAH_Count>
0

> <Molecular_Weight>
169.17784

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1511
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 Cl  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
  4 10  1
 10 11  1
M  END
> <Name>
Molecule1511

> <AcidHalide_Count>
1

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1524

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3211

> <KregionPAH_Count>
0

> <Molecular_Weight>
209.45712

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1512
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6486   -1.3517    0.0000 O   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  2 13  1
  8 13  1
M  END
> <Name>
Molecule1512

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1525

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2610

> <KregionPAH_Count>
0

> <Molecular_Weight>
173.16808

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1515
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.2444   -5.8462    0.0000 C   0  0  0
    1.2859   -5.2502    0.0000 C   0  0  0
    1.2811   -6.4502    0.0000 C   0  0  0
    2.3226   -5.8545    0.0000 C   0  0  0
    1.2925   -3.7494    0.0000 C   0  0  0
    0.2558   -3.1451    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  3
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    4.0312   -5.2378    0.0000 C   0  0  0
    5.4984   -5.5497    0.0000 C   0  0  0
    6.2484   -4.2507    0.0000 N   0  0  0
    5.2447   -3.1359    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  7  5  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
  9 15  1
  7 16  1
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 16 20  1
M  END
> <Name>
Molecule1515

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1528

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1209

> <KregionPAH_Count>
0

> <Molecular_Weight>
292.76068

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1516
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.9991    2.7132    0.0000 N   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.1852   -2.6281    0.0000 C   0  0  3
    3.6393   -2.9446    0.0000 O   0  0  0
    3.7662   -4.4393    0.0000 C   0  0  3
    5.0501   -5.2115    0.0000 C   0  0  0
    6.1003   -4.6309    0.0000 O   0  0  0
    2.3840   -5.0218    0.0000 C   0  0  3
    2.1111   -6.1904    0.0000 O   0  0  0
    1.4028   -3.8873    0.0000 C   0  0  3
    0.2065   -3.9814    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
  6 10  1
 11 10  1
 11 12  1
 13 12  1
 13 14  1
 14 15  1
 13 16  1
 16 17  1
 16 18  1
 11 18  1
 18 19  1
M  END
> <Name>
Molecule1516

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1529

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4119

> <KregionPAH_Count>
0

> <Molecular_Weight>
267.24132

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1518
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    9.5358   -0.7380    0.0000 O   0  5  0
    9.0458   -1.8334    0.0000 N   0  3  0
    9.7497   -2.8052    0.0000 O   0  0  0
    7.5554   -1.9869    0.0000 C   0  0  0
    6.5517   -0.8722    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    5.3382   -2.9741    0.0000 C   0  0  0
    6.8054   -3.2859    0.0000 S   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    3.8969    0.4545    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  4  8  1
  6  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  2
 18 20  1
M  CHG  4   1  -1   2   1  18   1  20  -1
M  END
> <Name>
Molecule1518

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1531

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1206

> <KregionPAH_Count>
0

> <Molecular_Weight>
293.25538

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule1519
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
M  END
> <Name>
Molecule1519

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1532

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2275

> <KregionPAH_Count>
0

> <Molecular_Weight>
70.08983

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1520
  MOLSOFT 08121118112D

 19 23  0  0  0  0  0  0  0  0999 V2000
    2.5926    0.0000    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -1.2991    5.2500    0.0000 C   0  0  0
   -2.5981    6.0000    0.0000 C   0  0  0
   -3.8972    5.2500    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  1  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
 12 13  2
  4 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  2 19  1
 14 19  1
M  END
> <Name>
Molecule1520

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1533

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2269

> <KregionPAH_Count>
0

> <Molecular_Weight>
242.2714

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1521
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -5.2049    2.6909    0.0000 Cl  0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.5291   -1.3672    0.0000 Cl  0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -2.8526   -1.3510    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
  9 16  1
 16 17  1
  7 18  1
 18 19  2
  4 19  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1521

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1534

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
628

> <KregionPAH_Count>
0

> <Molecular_Weight>
318.53994

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1522
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.9395   -1.3433    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  3
    2.6024   -2.6977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
M  END
> <Name>
Molecule1522

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1535

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3585

> <KregionPAH_Count>
0

> <Molecular_Weight>
150.21756

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1523
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3092   -5.2494    0.0000 C   0  0  0
   -2.6108   -5.9949    0.0000 C   0  0  0
   -3.9072   -5.2404    0.0000 C   0  0  0
   -3.9020   -3.7404    0.0000 C   0  0  0
   -2.6004   -2.9949    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  3
    6.6212   -1.4476    0.0000 C   0  0  0
    5.8711   -2.7466    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 16  1  1
 16 17  1
 17 18  1
 16 18  1
M  END
> <Name>
Molecule1523

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1536

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1255

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.29704

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1524
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.0556    3.5932    0.0000 C   0  0  0
    0.0120    3.0009    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  3  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  4  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  3 16  1
 11 16  1
M  CHG  1   3   1
M  END
> <Name>
Molecule1524

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1537

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4172

> <KregionPAH_Count>
0

> <Molecular_Weight>
209.26642

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1526
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.0037    2.7002    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  3  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 N   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
  2 16  1
 10 16  1
M  CHG  1   2   1
M  END
> <Name>
Molecule1526

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1539

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2760

> <KregionPAH_Count>
0

> <Molecular_Weight>
209.26642

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1527
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -0.2489    3.5938    0.0000 O   0  5  0
   -1.2907    2.9981    0.0000 N   0  3  0
   -2.3272    3.6028    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2995   -2.9981    0.0000 N   0  3  0
    2.3396   -3.5967    0.0000 O   0  0  0
    0.2613   -3.5999    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  4 13  1
  8 13  1
  9 14  1
 14 15  2
 14 16  1
M  CHG  4   1  -1   2   1  14   1  16  -1
M  END
> <Name>
Molecule1527

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1540

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3135

> <KregionPAH_Count>
0

> <Molecular_Weight>
218.16564

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule1529
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 Cl  0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 O   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 Cl  0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    4.9360   -1.3500    0.0000 Cl  0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -4.9360   -1.3500    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  2
 10 11  1
 10 12  1
 12 13  2
  6 13  1
 13 14  1
 14 15  1
  4 15  2
 15 16  1
 16 17  2
  2 17  1
 17 18  1
M  END
> <Name>
Molecule1529

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1542

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3575

> <KregionPAH_Count>
0

> <Molecular_Weight>
321.97096

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1532
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
  9 11  1
 11 12  2
 11 13  1
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule1532

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1545

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
107

> <KregionPAH_Count>
0

> <Molecular_Weight>
201.56396

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1533
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0031   -3.0008    0.0000 N   0  0  0
    1.3039   -3.7494    0.0000 C   0  0  0
    1.4469   -5.2297    0.0000 N   0  0  0
    2.9152   -5.5365    0.0000 C   0  0  0
    3.6607   -4.2349    0.0000 C   0  0  0
    2.6532   -3.1236    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  1
 10 14  1
M  END
> <Name>
Molecule1533

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
34

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1546

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
230.09386

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1534
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    1.5000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    1.5000    0.0000 C   0  0  0
    6.2394    2.0997    0.0000 N   0  0  0
  1  2  3
  2  3  1
  3  4  1
  4  5  1
  5  6  3
M  END
> <Name>
Molecule1534

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1547

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3087

> <KregionPAH_Count>
0

> <Molecular_Weight>
80.08796

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1538
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    3.9000    1.9500    0.0000 Cl  0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  5  4  1
  5  6  1
  5  7  1
  7  8  2
  7  9  1
M  END
> <Name>
Molecule1538

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1551

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3771

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.5331

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1539
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8007    1.4864    0.0000 C   0  0  0
   -9.0971    0.7319    0.0000 C   0  0  0
   -9.0919   -0.7681    0.0000 C   0  0  0
   -7.7903   -1.5136    0.0000 C   0  0  0
   -6.4939   -0.7591    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
M  END
> <Name>
Molecule1539

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1552

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1173

> <KregionPAH_Count>
0

> <Molecular_Weight>
224.25458

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1540
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
M  END
> <Name>
Molecule1540

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1553

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
268

> <KregionPAH_Count>
0

> <Molecular_Weight>
113.54496

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1542
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -6.2364    0.8963    0.0000 C   0  0  0
   -5.1981    1.4978    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 N   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -2.5978    2.7002    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  2
 16 18  1
  7 18  1
 18 19  2
  3 19  1
 19 20  1
M  END
> <Name>
Molecule1542

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1555

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
639

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.26738

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1543
  MOLSOFT 08121118112D

 17 16  0  0  0  0  0  0  0  0999 V2000
    9.0999    1.9500    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  3
    7.7999    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    3.9000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    6.4969    2.2508    0.0000 N   0  0  0
    5.4568    2.8494    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 O   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.7393    0.1503    0.0000 O   0  0  0
   11.6999    1.9500    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  8  9  1
  9 10  2
  9 11  1
  4 12  1
 12 13  2
  2 14  1
 14 15  1
 15 16  2
 15 17  1
M  END
> <Name>
Molecule1543

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1556

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2667

> <KregionPAH_Count>
0

> <Molecular_Weight>
246.26032

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1544
  MOLSOFT 08121118112D

 17 20  0  0  0  0  0  0  0  0999 V2000
   -4.9316   -0.7519    0.0000 O   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 N   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 14 16  1
  4 16  1
 16 17  2
  7 17  1
 11 17  1
M  END
> <Name>
Molecule1544

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1557

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2839

> <KregionPAH_Count>
0

> <Molecular_Weight>
219.23806

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1545
  MOLSOFT 08121118112D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -2.8773   -3.1970    0.0000 O   0  5  0
   -3.5565   -2.2077    0.0000 N   0  3  0
   -4.7528   -2.3016    0.0000 O   0  0  0
   -2.9074   -0.8526    0.0000 C   0  0  0
   -3.8474    0.4372    0.0000 C   0  0  0
   -2.8418    1.7488    0.0000 C   0  0  0
   -1.5084    1.7051    0.0000 C   0  0  0
   -0.7433    2.9949    0.0000 C   0  0  0
    0.7651    2.9949    0.0000 C   0  0  0
    1.5084    1.6832    0.0000 C   0  0  0
    2.9511    1.6395    0.0000 C   0  0  0
    3.8256    0.4372    0.0000 C   0  0  0
    3.0604   -0.8526    0.0000 C   0  0  0
    1.4865   -0.9181    0.0000 C   0  0  0
    0.7214   -2.2079    0.0000 C   0  0  0
    1.4428   -3.5195    0.0000 C   0  0  0
    0.7214   -4.8311    0.0000 C   0  0  0
   -0.7870   -4.7874    0.0000 C   0  0  0
   -1.5302   -3.4758    0.0000 C   0  0  0
   -0.7651   -2.2079    0.0000 C   0  0  0
   -1.5084   -0.8963    0.0000 C   0  0  0
   -0.7433    0.3935    0.0000 C   0  0  0
    0.7433    0.3716    0.0000 C   0  0  0
    3.8511   -2.1286    0.0000 N   0  3  0
    5.0506   -2.0917    0.0000 O   0  0  0
    3.2837   -3.1860    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 15 20  1
 20 21  2
  4 21  1
 21 22  1
  7 22  1
 22 23  2
 10 23  1
 14 23  1
 13 24  1
 24 25  2
 24 26  1
M  CHG  4   1  -1   2   1  24   1  26  -1
M  END
> <Name>
Molecule1545

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1558

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2003

> <KregionPAH_Count>
1

> <Molecular_Weight>
346.33616

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule1547
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -6.0802   -1.6113    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 N   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -1.0666   -3.0480    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  7 16  1
 11 16  1
  8 17  2
 17 18  1
 17 19  1
  5 19  1
 19 20  2
  2 20  1
M  END
> <Name>
Molecule1547

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1560

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1210

> <KregionPAH_Count>
0

> <Molecular_Weight>
257.3291

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1549
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0
   -1.5548   -3.6021    0.0000 O   0  0  0
   -3.8933   -3.7570    0.0000 C   0  0  0
   -4.0312   -5.2379    0.0000 C   0  0  0
   -5.4984   -5.5497    0.0000 S   0  0  0
   -6.2484   -4.2507    0.0000 C   0  0  0
   -5.2447   -3.1360    0.0000 C   0  0  0
   -7.7381   -4.0910    0.0000 N   0  3  0
   -8.2246   -2.9941    0.0000 O   0  0  0
   -8.4452   -5.0606    0.0000 O   0  5  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  2
 11 15  1
 14 16  1
 16 17  2
 16 18  1
  7 19  2
  3 19  1
M  CHG  2  16   1  18  -1
M  END
> <Name>
Molecule1549

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1562

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2867

> <KregionPAH_Count>
0

> <Molecular_Weight>
278.2838

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1550
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -2.5978    2.7002    0.0000 N   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  2
 16 18  1
  2 18  1
  7 18  2
M  END
> <Name>
Molecule1550

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1563

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2564

> <KregionPAH_Count>
0

> <Molecular_Weight>
239.22616

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1551
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  4  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
M  END
> <Name>
Molecule1551

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1564

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2305

> <KregionPAH_Count>
0

> <Molecular_Weight>
154.2078

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1552
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -6.2352    0.9050    0.0000 O   0  5  0
   -5.1950    1.5032    0.0000 N   0  3  0
   -5.1933    2.7032    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
    5.1981   -1.4978    0.0000 N   0  3  0
    6.2364   -0.8963    0.0000 O   0  0  0
    5.2002   -2.6978    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
 15 16  1
  7 16  1
 16 17  2
  4 17  1
 11 18  1
 18 19  2
 18 20  1
M  CHG  4   1  -1   2   1  18   1  20  -1
M  END
> <Name>
Molecule1552

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1565

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1399

> <KregionPAH_Count>
0

> <Molecular_Weight>
274.18583

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule1555
  MOLSOFT 08121118112D

  6  6  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  1  6  1
M  END
> <Name>
Molecule1555

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1568

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2929

> <KregionPAH_Count>
0

> <Molecular_Weight>
86.1356

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1556
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.2391    3.1845    0.0000 C   0  0  0
    0.6232    2.0476    0.0000 C   0  0  0
    2.0921    1.7360    0.0000 N   0  0  0
    2.5595    0.2893    0.0000 C   0  0  0
    4.0729    0.0000    0.0000 C   0  0  0
    4.8653    0.9011    0.0000 O   0  0  0
    4.5403   -1.4244    0.0000 C   0  0  0
    3.5610   -2.5149    0.0000 C   0  0  0
    2.0921   -2.2256    0.0000 C   0  0  0
    1.3075   -3.1336    0.0000 O   0  0  0
    1.5802   -0.7790    0.0000 C   0  0  0
    0.0890   -0.4674    0.0000 C   0  0  0
   -1.0683   -1.3576    0.0000 N   0  0  0
   -2.2924   -0.4674    0.0000 C   0  0  0
   -3.7613   -0.8235    0.0000 C   0  0  0
   -4.8073    0.2671    0.0000 C   0  0  0
   -4.3400    1.7360    0.0000 C   0  0  0
   -2.8710    2.0476    0.0000 C   0  0  0
   -1.8473    0.9348    0.0000 C   0  0  0
   -0.3338    0.9348    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  2
  9 11  1
  4 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 19 20  1
  2 20  2
 12 20  1
M  END
> <Name>
Molecule1556

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1569

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2883

> <KregionPAH_Count>
0

> <Molecular_Weight>
262.26279

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1557
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
    1.2995   -2.9981    0.0000 N   0  3  0
    2.3396   -3.5967    0.0000 O   0  0  0
    0.2613   -3.5999    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
  6 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule1557

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1570

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
558

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.19466

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1558
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.6807    2.4138    0.0000 C   0  0  0
    1.4672    3.2954    0.0000 C   0  0  0
    0.0000    3.6073    0.0000 O   0  0  0
   -1.4672    3.2954    0.0000 C   0  0  0
   -2.6808    2.4137    0.0000 C   0  0  0
   -3.4308    1.1147    0.0000 O   0  0  0
   -3.5875   -0.3771    0.0000 C   0  0  0
   -3.1240   -1.8037    0.0000 C   0  0  0
   -2.1203   -2.9184    0.0000 O   0  0  0
   -0.7500   -3.5285    0.0000 C   0  0  0
    0.7500   -3.5285    0.0000 C   0  0  0
    2.1203   -2.9184    0.0000 O   0  0  0
    3.1240   -1.8036    0.0000 C   0  0  0
    3.5875   -0.3771    0.0000 C   0  0  0
    3.4307    1.1147    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
  1 15  1
M  END
> <Name>
Molecule1558

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1571

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2015

> <KregionPAH_Count>
0

> <Molecular_Weight>
220.2628

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1560
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -2.8773   -3.1970    0.0000 O   0  5  0
   -3.5565   -2.2077    0.0000 N   0  3  0
   -4.7528   -2.3016    0.0000 O   0  0  0
   -2.9074   -0.8526    0.0000 C   0  0  0
   -3.8474    0.4372    0.0000 C   0  0  0
   -2.8418    1.7488    0.0000 C   0  0  0
   -1.5084    1.7051    0.0000 C   0  0  0
   -0.7433    2.9949    0.0000 C   0  0  0
    0.7651    2.9949    0.0000 C   0  0  0
    1.5084    1.6832    0.0000 C   0  0  0
    2.9511    1.6395    0.0000 C   0  0  0
    3.8256    0.4372    0.0000 C   0  0  0
    3.0604   -0.8526    0.0000 C   0  0  0
    1.4865   -0.9181    0.0000 C   0  0  0
    0.7214   -2.2079    0.0000 C   0  0  0
    1.4428   -3.5195    0.0000 C   0  0  0
    0.7214   -4.8311    0.0000 C   0  0  0
   -0.7870   -4.7874    0.0000 C   0  0  0
   -1.5302   -3.4758    0.0000 C   0  0  0
   -0.7651   -2.2079    0.0000 C   0  0  0
   -1.5084   -0.8963    0.0000 C   0  0  0
   -0.7433    0.3935    0.0000 C   0  0  0
    0.7433    0.3716    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 15 20  1
 20 21  2
  4 21  1
 21 22  1
  7 22  1
 22 23  2
 10 23  1
 14 23  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1560

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1573

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2267

> <KregionPAH_Count>
1

> <Molecular_Weight>
297.30683

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
5

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1562
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  6 10  1
  2 11  1
M  END
> <Name>
Molecule1562

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1575

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1526

> <KregionPAH_Count>
0

> <Molecular_Weight>
154.24932

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1563
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  5  0
    2.6003   -1.4977    0.0000 N   0  3  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  2
  4 10  1
 10 11  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1563

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1576

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1977

> <KregionPAH_Count>
0

> <Molecular_Weight>
191.99952

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1564
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -2.5030    2.7388    0.0000 N   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
  2 14  1
  6 14  2
M  END
> <Name>
Molecule1564

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1577

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2195

> <KregionPAH_Count>
0

> <Molecular_Weight>
181.23314

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1566
  MOLSOFT 08121118112D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 P   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    5.4608    1.3502    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 N   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.4393    0.5997    0.0000 Cl  0  0  0
    7.8030   -1.5008    0.0000 C   0  0  0
    9.1038   -2.2494    0.0000 C   0  0  0
    9.1063   -3.4494    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  6  9  1
  9 10  1
 10 11  1
 11 12  1
  9 13  1
 13 14  1
 14 15  1
M  END
> <Name>
Molecule1566

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1579

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
794

> <KregionPAH_Count>
0

> <Molecular_Weight>
279.10124

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
2

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1569
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
M  END
> <Name>
Molecule1569

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1582

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3046

> <KregionPAH_Count>
0

> <Molecular_Weight>
121.13658

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1570
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -9.0967    3.7462    0.0000 C   0  0  0
   -9.0951    4.9462    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 15 18  1
 18 19  2
 12 19  1
  9 20  1
 20 21  2
  6 21  1
M  END
> <Name>
Molecule1570

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1583

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1007

> <KregionPAH_Count>
0

> <Molecular_Weight>
281.39202

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1571
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
  4 10  1
 10 11  2
  8 12  1
M  END
> <Name>
Molecule1571

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1584

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3066

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.20108

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1572
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 Cl  0  0  0
   -2.3548    0.7651    0.0000 Cl  0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  2  7  1
  7  8  1
  6  9  1
M  END
> <Name>
Molecule1572

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1585

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1891

> <KregionPAH_Count>
0

> <Molecular_Weight>
168.96288

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1573
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 F   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
M  END
> <Name>
Molecule1573

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1586

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3664

> <KregionPAH_Count>
0

> <Molecular_Weight>
147.14904

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1574
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  7 10  1
 10 11  2
  4 11  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1574

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1587

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
280

> <KregionPAH_Count>
0

> <Molecular_Weight>
149.14667

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1577
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 10 13  1
 13 14  2
 13 15  1
M  CHG  2  13   1  15  -1
M  END
> <Name>
Molecule1577

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1590

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
997

> <KregionPAH_Count>
0

> <Molecular_Weight>
209.19864

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1579
  MOLSOFT 08121118112D

 41 42  0  0  0  0  0  0  0  0999 V2000
   10.1543    3.1302    0.0000 C   0  0  0
    9.1163    3.7323    0.0000 C   0  0  0
    7.8146    2.9853    0.0000 O   0  0  0
    6.5163    3.7382    0.0000 C   0  0  0
    6.5191    4.9382    0.0000 O   0  0  0
    5.2146    2.9912    0.0000 C   0  0  3
    3.9164    3.7442    0.0000 C   0  0  0
    2.6146    2.9972    0.0000 C   0  0  0
    1.3164    3.7502    0.0000 S   0  0  0
    0.2756    3.1529    0.0000 C   0  0  0
    5.2081    1.4904    0.0000 N   0  0  0
    3.9055    0.7449    0.0000 C   0  0  0
    2.8687    1.3490    0.0000 O   0  0  0
    3.8990   -0.7560    0.0000 C   0  0  3
    2.5973   -1.5030    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0
   -3.8933   -3.7570    0.0000 C   0  0  0
   -3.8916   -4.9570    0.0000 Cl  0  0  0
   -3.8999   -0.7576    0.0000 C   0  0  0
   -5.1972   -1.5122    0.0000 C   0  0  0
   -6.2387   -0.9161    0.0000 Cl  0  0  0
    5.1973   -1.5091    0.0000 N   0  0  0
    6.4990   -0.7621    0.0000 C   0  0  0
    6.5018    0.4379    0.0000 O   0  0  0
    7.7972   -1.5151    0.0000 C   0  0  3
    7.7944   -2.7151    0.0000 N   0  0  0
    9.0990   -0.7681    0.0000 C   0  0  0
   10.3972   -1.5212    0.0000 C   0  0  0
   11.6993   -0.7765    0.0000 C   0  0  0
   12.9953   -1.5317    0.0000 C   0  0  0
   12.9893   -3.0317    0.0000 C   0  0  0
   14.0261   -3.6359    0.0000 F   0  0  0
   11.6872   -3.7765    0.0000 C   0  0  0
   10.3912   -3.0212    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  6  4  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
  6 11  1
 11 12  1
 12 13  2
 14 12  1
 14 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
 20 22  1
 22 23  1
 23 24  1
 24 25  1
 22 26  1
 26 27  1
 27 28  1
 14 29  1
 29 30  1
 30 31  2
 32 30  1
 32 33  1
 32 34  1
 34 35  1
 35 36  2
 36 37  1
 37 38  2
 38 39  1
 38 40  1
 40 41  2
 35 41  1
M  END
> <Name>
Molecule1579

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1592

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2669

> <KregionPAH_Count>
0

> <Molecular_Weight>
629.61376

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
2

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1580
  MOLSOFT 08121118112D

 13 16  0  0  0  0  0  0  0  0999 V2000
    2.5926    0.0000    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    0.0000    1.5000    0.0000 C   0  0  0
   -0.3115    2.9665    0.0000 C   0  0  0
   -1.8032    3.1233    0.0000 S   0  0  0
   -2.4133    1.7530    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.4133   -1.7530    0.0000 C   0  0  0
   -1.8032   -3.1233    0.0000 S   0  0  0
   -0.3114   -2.9665    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  1  1
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  4  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  2
  2 13  1
  9 13  1
M  END
> <Name>
Molecule1580

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1593

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3222

> <KregionPAH_Count>
0

> <Molecular_Weight>
206.28404

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1582
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -4.4670   -2.1497    0.0000 O   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  3
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 N   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  3
   -2.1368   -3.4973    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  5 14  1
  9 14  1
 15  6  1
  2 15  1
 15 16  1
M  END
> <Name>
Molecule1582

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1595

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1038

> <KregionPAH_Count>
0

> <Molecular_Weight>
213.23193

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1583
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 N   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  6 15  1
 10 15  1
  7 16  2
 16 17  1
  4 17  1
 17 18  2
  1 18  1
M  END
> <Name>
Molecule1583

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1596

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1723

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.27593

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1585
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 10 12  2
  2 12  1
  6 12  1
M  END
> <Name>
Molecule1585

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1598

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2685

> <KregionPAH_Count>
0

> <Molecular_Weight>
158.1998

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1586
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.1470   -3.3397    0.0000 C   0  0  0
    1.6332   -2.2426    0.0000 C   0  0  0
    2.8264   -2.1154    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
   -1.6332   -2.2426    0.0000 N   0  3  0
   -2.8264   -2.1154    0.0000 O   0  0  0
   -1.1470   -3.3397    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  4  8  1
  8  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule1586

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1599

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2200

> <KregionPAH_Count>
0

> <Molecular_Weight>
154.12344

> <N_nitro_Count>
1

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1588
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -3.9014    3.7484    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -1.5630    3.6021    0.0000 N   0  0  0
   -6.4987    3.7473    0.0000 N   0  3  0
   -6.4989    4.9473    0.0000 O   0  0  0
   -7.5380    3.1475    0.0000 O   0  5  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
  9 13  1
 13 14  2
 13 15  1
  5 16  1
 16 17  2
  2 17  1
 16 18  1
 18 19  2
 18 20  1
M  CHG  4  13   1  15  -1  18   1  20  -1
M  END
> <Name>
Molecule1588

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1601

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2205

> <KregionPAH_Count>
0

> <Molecular_Weight>
274.23219

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule1592
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.9313   -0.7443    0.0000 O   0  0  0
    6.4430   -1.8405    0.0000 C   0  0  0
    4.9531   -1.9978    0.0000 C   0  0  3
    3.9511   -0.8815    0.0000 O   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  3
    2.7343   -2.9815    0.0000 C   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  3
    4.6873   -4.3927    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0031    3.0008    0.0000 C   0  0  0
    1.3039    3.7494    0.0000 C   0  0  0
    1.3063    4.9494    0.0000 Br  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  5  4  1
  5  6  1
  7  6  1
  3  7  1
  7  8  1
  5  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 11 15  1
 15 16  2
 15 17  1
 17 18  1
  9 18  1
 18 19  2
M  END
> <Name>
Molecule1592

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1605

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1546

> <KregionPAH_Count>
0

> <Molecular_Weight>
333.13531

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1596
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    0.2609    1.3502    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
M  END
> <Name>
Molecule1596

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1609

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3656

> <KregionPAH_Count>
0

> <Molecular_Weight>
128.16898

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1597
  MOLSOFT 08121118112D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.6015    2.7002    0.0000 N   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6098   -3.0009    0.0000 N   0  0  0
    3.9150   -3.7418    0.0000 C   0  0  0
    3.9291   -5.2417    0.0000 C   0  0  0
    5.2351   -5.9795    0.0000 C   0  0  0
    6.5271   -5.2174    0.0000 C   0  0  0
    6.5131   -3.7175    0.0000 C   0  0  0
    5.2071   -2.9797    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    5.1965    1.5005    0.0000 S   0  0  0
    6.2361    0.9011    0.0000 O   0  0  0
    5.1961    2.7005    0.0000 O   0  0  0
    6.2355    2.1010    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
 12 13  2
 12 14  1
  3 14  1
 14 15  2
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 17 22  1
 15 23  1
 23 24  2
  2 24  1
 24 25  1
 25 26  2
 25 27  2
 25 28  1
M  END
> <Name>
Molecule1597

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1610

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3732

> <KregionPAH_Count>
0

> <Molecular_Weight>
400.44819

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1598
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.8167   -8.2201    0.0000 C   0  0  0
    4.5250   -7.2514    0.0000 C   0  0  0
    3.9195   -5.8781    0.0000 C   0  0  0
    4.8054   -4.6666    0.0000 C   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  3
    4.9531   -1.9978    0.0000 C   0  0  0
    6.1467   -1.8742    0.0000 O   0  0  0
    3.9511   -0.8815    0.0000 N   0  0  0
    2.5987   -1.5004    0.0000 N   0  0  0
    2.7343   -2.9815    0.0000 C   0  0  0
    1.8365   -3.7777    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    4.2567    0.5878    0.0000 C   0  0  0
    3.2235    1.6679    0.0000 C   0  0  0
    3.6446    3.1076    0.0000 C   0  0  0
    5.1019    3.4627    0.0000 C   0  0  0
    6.1382    2.3782    0.0000 C   0  0  0
    5.7171    0.9385    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  1
  5 10  1
 10 11  2
  9 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  2
 12 18  1
  8 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 19 24  1
M  END
> <Name>
Molecule1598

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1611

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1973

> <KregionPAH_Count>
0

> <Molecular_Weight>
324.3737

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1599
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.6000   -1.2000    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Br  0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    5.2000   -1.2000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 Br  0  0  0
  2  1  1
  2  3  1
  3  4  1
  2  5  1
  5  6  1
  5  7  1
  7  8  1
  7  9  1
  9 10  1
  9 11  1
 11 12  1
M  END
> <Name>
Molecule1599

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1612

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4090

> <KregionPAH_Count>
0

> <Molecular_Weight>
307.96508

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1600
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -3.9072    2.7019    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.8942   -1.4964    0.0000 N   0  0  0
    4.9326   -0.8949    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.9091   -1.5019    0.0000 C   0  0  0
   -3.9072   -2.7019    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
  8 11  1
 11 12  1
 11 13  2
  5 13  1
 13 14  1
 14 15  2
  3 15  1
 15 16  1
 16 17  1
M  END
> <Name>
Molecule1600

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
1

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1613

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3530

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.32076

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1603
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
M  END
> <Name>
Molecule1603

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
2

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1616

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
245

> <KregionPAH_Count>
0

> <Molecular_Weight>
76.05466

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1604
  MOLSOFT 08121118112D

 30 30  0  0  0  0  0  0  0  0999 V2000
   14.0386   -0.8781    0.0000 C   0  0  0
   13.0002   -1.4796    0.0000 C   0  0  0
   13.0023   -2.6796    0.0000 C   0  0  0
   11.6990   -0.7319    0.0000 C   0  0  0
   10.4003   -1.4841    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  0
   -2.6109   -7.4996    0.0000 C   0  0  0
   -3.9117   -8.2482    0.0000 C   0  0  0
   -3.9148   -9.7490    0.0000 C   0  0  0
   -5.2156  -10.4976    0.0000 C   0  0  0
   -5.2187  -11.9984    0.0000 C   0  0  0
   -6.2588  -12.5969    0.0000 C   0  0  0
   -4.1805  -12.6002    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 18 19  1
 19 20  2
 19 21  1
 21 22  1
 22 23  1
 23 24  1
 24 25  1
 25 26  1
 26 27  1
 27 28  1
 28 29  1
 28 30  1
M  END
> <Name>
Molecule1604

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1617

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3309

> <KregionPAH_Count>
0

> <Molecular_Weight>
418.60927

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1605
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    6.1467   -1.8742    0.0000 C   0  0  0
    4.9531   -1.9978    0.0000 N   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  0
    2.7343   -2.9815    0.0000 N   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0
    4.2567    0.5852    0.0000 N   0  3  0
    5.3963    0.9614    0.0000 O   0  0  0
    3.3615    1.3842    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  5 12  2
  2 12  1
 12 13  1
 13 14  2
 13 15  1
M  CHG  2  13   1  15  -1
M  END
> <Name>
Molecule1605

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1618

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2470

> <KregionPAH_Count>
0

> <Molecular_Weight>
203.19736

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1606
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -4.6640    1.9910    0.0000 C   0  0  0
   -4.7022    0.7916    0.0000 N   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    1.7466    4.1537    0.0000 O   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
  9 15  1
 15 16  1
  6 16  1
 16 17  2
  3 17  1
M  END
> <Name>
Molecule1606

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
1

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1619

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3229

> <KregionPAH_Count>
1

> <Molecular_Weight>
223.26981

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1607
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.1059   -5.6350    0.0000 O   0  5  0
    4.8111   -4.6641    0.0000 N   0  3  0
    6.0045   -4.7897    0.0000 O   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  0
    4.9531   -1.9978    0.0000 O   0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0
    4.2567    0.5852    0.0000 C   0  0  0
    3.3615    1.3842    0.0000 O   0  0  0
    5.6819    1.0557    0.0000 C   0  0  0
    5.9267    2.2304    0.0000 Br  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    2.7343   -2.9815    0.0000 C   0  0  0
    1.6115   -3.9772    0.0000 C   0  0  0
    0.1606   -3.6178    0.0000 C   0  0  0
   -0.8791   -4.6991    0.0000 C   0  0  0
   -0.4625   -6.1401    0.0000 C   0  0  0
    0.9937   -6.4998    0.0000 C   0  0  0
    2.0333   -5.4186    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  1
  6 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 11 18  1
  4 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 19 24  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1607

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1620

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2298

> <KregionPAH_Count>
0

> <Molecular_Weight>
386.19618

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1608
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -4.9447    3.6050    0.0000 C   0  0  0
   -3.9067    3.0027    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 N   0  0  0
   -5.2118    0.7566    0.0000 C   0  0  0
   -6.2490    1.3600    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    3.6321    1.3486    0.0000 O   0  0  0
    1.2964    1.4973    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 12 14  1
 14 15  1
  9 15  1
 15 16  2
  6 16  1
 10 17  1
M  END
> <Name>
Molecule1608

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1621

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2984

> <KregionPAH_Count>
0

> <Molecular_Weight>
231.29028

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1609
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    5.4070   -7.8892    0.0000 O   0  5  0
    6.1107   -6.9172    0.0000 N   0  3  0
    7.3043   -7.0409    0.0000 O   0  0  0
    5.4984   -5.5497    0.0000 C   0  0  0
    4.0312   -5.2378    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    5.2447   -3.1359    0.0000 C   0  0  0
    6.2484   -4.2507    0.0000 S   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  4  8  1
  6  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 16 18  2
 12 18  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1609

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1622

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
802

> <KregionPAH_Count>
0

> <Molecular_Weight>
282.70288

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1610
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -4.9360   -1.3500    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  2
 13 15  1
  4 15  2
 15 16  1
 16 17  1
 16 18  2
  2 18  1
 18 19  1
M  END
> <Name>
Molecule1610

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1623

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2915

> <KregionPAH_Count>
0

> <Molecular_Weight>
256.21031

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1611
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  1
  7  9  2
  2  9  1
M  END
> <Name>
Molecule1611

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1624

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3268

> <KregionPAH_Count>
0

> <Molecular_Weight>
163.00136

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1612
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.0556    3.5932    0.0000 Cl  0  0  0
    0.0120    3.0009    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  4  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  3 16  1
 11 16  1
M  END
> <Name>
Molecule1612

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1625

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1601

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.70084

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1615
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  6  8  1
  8  9  2
  2  9  1
  9 10  1
M  END
> <Name>
Molecule1615

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1628

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3695

> <KregionPAH_Count>
0

> <Molecular_Weight>
134.21816

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1617
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0
   -1.5548   -3.6021    0.0000 O   0  0  0
   -3.8933   -3.7570    0.0000 C   0  0  0
   -4.0312   -5.2379    0.0000 C   0  0  0
   -5.4984   -5.5497    0.0000 S   0  0  0
   -6.2484   -4.2507    0.0000 C   0  0  0
   -5.2447   -3.1360    0.0000 C   0  0  0
   -7.7381   -4.0910    0.0000 N   0  3  0
   -8.2246   -2.9941    0.0000 O   0  0  0
   -8.4452   -5.0606    0.0000 O   0  5  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  2
 11 15  1
 14 16  1
 16 17  2
 16 18  1
  7 19  2
  3 19  1
M  CHG  2  16   1  18  -1
M  END
> <Name>
Molecule1617

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1630

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2659

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.31097

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1619
  MOLSOFT 08121118112D

 13 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.7300    0.0000 N   0  0  0
    1.3400    1.9600    0.0000 C   0  0  3
   -1.3400    1.9600    0.0000 C   0  0  3
   -1.3400    0.4300    0.0000 C   0  0  0
   -2.6900   -0.3200    0.0000 C   0  0  0
   -2.6900   -1.8500    0.0000 C   0  0  0
   -1.3400   -2.6200    0.0000 C   0  0  0
    0.0000   -1.8500    0.0000 C   0  0  0
    1.3400   -2.6200    0.0000 C   0  0  0
    2.6900   -1.8500    0.0000 C   0  0  0
    2.6900   -0.3200    0.0000 C   0  0  0
    1.3400    0.4300    0.0000 C   0  0  0
    0.0000   -0.3200    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  1  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  2 12  1
 12 13  2
  4 13  1
  8 13  1
M  END
> <Name>
Molecule1619

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1632

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
919

> <KregionPAH_Count>
0

> <Molecular_Weight>
167.20656

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1620
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -6.0400   -0.7593    0.0000 O   0  5  0
   -4.9998   -1.3577    0.0000 N   0  3  0
   -4.9984   -2.5577    0.0000 O   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    0.0000   -2.5190    0.0000 O   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4670    3.0404    0.0000 N   0  3  0
    3.5033    3.6454    0.0000 O   0  0  0
    1.4251    3.6357    0.0000 O   0  5  0
    5.0387   -1.3529    0.0000 N   0  3  0
    6.0772   -0.7516    0.0000 O   0  0  0
    5.0406   -2.5529    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  8 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  7 17  1
 12 17  1
 16 18  1
 18 19  2
 18 20  1
 14 21  1
 21 22  2
 21 23  1
M  CHG  6   1  -1   2   1  18   1  20  -1  21   1  23  -1
M  END
> <Name>
Molecule1620

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1633

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3196

> <KregionPAH_Count>
0

> <Molecular_Weight>
315.19469

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
3

> <triazene_Count>
0

$$$$
Molecule1621
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -6.4988    7.2101    0.0000 C   0  0  0
   -6.5006    6.0101    0.0000 C   0  0  0
   -5.2025    5.2568    0.0000 O   0  0  0
   -5.2049    3.7560    0.0000 C   0  0  0
   -6.2452    3.1579    0.0000 O   0  0  0
   -3.9067    3.0027    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 O   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
    3.8926    1.4990    0.0000 C   0  0  0
    3.8951    2.9990    0.0000 C   0  0  0
    5.1953    3.7469    0.0000 C   0  0  0
    6.4931    2.9949    0.0000 C   0  0  0
    6.4907    1.4949    0.0000 C   0  0  0
    5.1905    0.7469    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 12 14  1
 14 15  2
 15 16  1
 16 17  1
 11 17  1
 17 18  2
  8 18  1
 15 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 19 24  1
M  END
> <Name>
Molecule1621

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1634

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
8

> <KregionPAH_Count>
0

> <Molecular_Weight>
324.32734

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1622
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 O   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  3
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8003    1.4887    0.0000 N   0  0  0
   -9.1517    0.8676    0.0000 C   0  0  0
  -10.1554    1.9823    0.0000 C   0  0  0
   -9.4054    3.2814    0.0000 N   0  0  0
   -7.9382    2.9695    0.0000 C   0  0  0
   -5.2029    2.9939    0.0000 C   0  0  0
   -3.9042    3.7446    0.0000 C   0  0  0
   -3.9048    5.2446    0.0000 C   0  0  0
   -5.2041    5.9941    0.0000 C   0  0  0
   -5.2046    7.1941    0.0000 Cl  0  0  0
   -6.5029    5.2436    0.0000 C   0  0  0
   -6.5023    3.7436    0.0000 C   0  0  0
   -7.3681    3.2433    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  8  7  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 10 14  1
  8 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 18 20  1
 20 21  2
 15 21  1
 21 22  1
  5 23  1
 23 24  2
  2 24  1
M  END
> <Name>
Molecule1622

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1635

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4222

> <KregionPAH_Count>
0

> <Molecular_Weight>
381.6835

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1623
  MOLSOFT 08121118112D

  5  5  0  0  0  0  0  0  0  0999 V2000
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 S   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  1  5  2
M  END
> <Name>
Molecule1623

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1636

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3558

> <KregionPAH_Count>
0

> <Molecular_Weight>
84.13955

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1624
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 F   0  0  0
    2.3394    0.1503    0.0000 F   0  0  0
    1.3000   -0.4500    0.0000 F   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
M  END
> <Name>
Molecule1624

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1637

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2300

> <KregionPAH_Count>
0

> <Molecular_Weight>
84.04042

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1628
  MOLSOFT 08121118112D

  3  2  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.3394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  2
M  END
> <Name>
Molecule1628

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1641

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2661

> <KregionPAH_Count>
0

> <Molecular_Weight>
46.02538

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1630
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -2.6004   -2.9949    0.0000 C   0  0  0
   -3.9021   -3.7405    0.0000 C   0  0  0
   -4.9392   -3.1369    0.0000 Cl  0  0  0
   -3.9072   -5.2404    0.0000 C   0  0  0
   -2.6108   -5.9949    0.0000 C   0  0  0
   -1.3092   -5.2494    0.0000 C   0  0  0
   -0.2720   -5.8530    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 12 14  2
 14 15  1
 15 16  2
 10 16  1
 16 17  1
M  END
> <Name>
Molecule1630

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1643

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3745

> <KregionPAH_Count>
0

> <Molecular_Weight>
269.1233

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1631
  MOLSOFT 08121118112D

  2  1  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 Br  0  0  0
  1  2  1
M  END
> <Name>
Molecule1631

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1644

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3226

> <KregionPAH_Count>
0

> <Molecular_Weight>
94.93852

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1632
  MOLSOFT 08121118112D

 33 37  0  0  0  0  0  0  0  0999 V2000
   -5.6621    5.9755    0.0000 C   0  0  0
   -5.6616    4.7755    0.0000 N   0  0  0
   -6.7008    4.1753    0.0000 C   0  0  0
   -4.3620    4.0248    0.0000 C   0  0  0
   -4.3592    2.5248    0.0000 C   0  0  0
   -3.0587    1.7773    0.0000 C   0  0  0
   -1.7613    2.5296    0.0000 C   0  0  0
   -1.7639    4.0297    0.0000 C   0  0  0
   -3.0643    4.7773    0.0000 C   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  3
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    2.0413    2.9885    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    4.5625    0.3285    0.0000 C   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    3.3384    1.3372    0.0000 O   0  0  0
    4.5993    3.2532    0.0000 C   0  0  0
    5.9034    2.5103    0.0000 C   0  0  0
    7.1993    3.2675    0.0000 C   0  0  0
    8.2420    2.6735    0.0000 O   0  0  0
    0.8030   -0.3650    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -5.2209   -2.4390    0.0000 O   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
 10  7  1
 10 11  1
 12 11  1
 12 13  1
 12 14  1
 14 15  1
 15 16  1
 17 16  1
 12 17  1
 17 18  1
 17 19  1
 19 20  1
 20 21  1
 21 22  1
 14 23  1
 23 24  1
 24 25  1
 25 26  1
 26 27  2
 27 28  1
 28 29  2
 28 30  1
 30 31  1
 31 32  1
 26 32  1
 32 33  2
 10 33  1
 23 33  1
M  END
> <Name>
Molecule1632

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1645

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1769

> <KregionPAH_Count>
0

> <Molecular_Weight>
449.62485

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1634
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
M  END
> <Name>
Molecule1634

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1647

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1451

> <KregionPAH_Count>
0

> <Molecular_Weight>
72.10571

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1639
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 N   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
 17 18  2
  4 18  1
  9 18  1
M  END
> <Name>
Molecule1639

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1652

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
713

> <KregionPAH_Count>
1

> <Molecular_Weight>
229.27594

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1640
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -4.9984   -2.5577    0.0000 Cl  0  0  0
   -4.9998   -1.3577    0.0000 N   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  6 14  1
  9 14  1
  7 15  2
  3 15  1
M  END
> <Name>
Molecule1640

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1653

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
932

> <KregionPAH_Count>
0

> <Molecular_Weight>
215.67819

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1641
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -6.0400   -0.7593    0.0000 O   0  5  0
   -4.9998   -1.3577    0.0000 N   0  3  0
   -4.9984   -2.5577    0.0000 O   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 N   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
  7 16  1
 11 16  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1641

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1654

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3099

> <KregionPAH_Count>
0

> <Molecular_Weight>
214.18023

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1642
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -2.5030   -2.5190    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -2.5030    2.7388    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  1
  2 15  1
  7 15  2
M  END
> <Name>
Molecule1642

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1655

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3701

> <KregionPAH_Count>
0

> <Molecular_Weight>
195.25971

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1646
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -6.0400    0.9791    0.0000 O   0  5  0
   -4.9998    1.5775    0.0000 N   0  3  0
   -4.9984    2.7775    0.0000 O   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    0.0000   -2.5190    0.0000 O   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
  7 16  1
 16 17  2
  4 17  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1646

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1659

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2032

> <KregionPAH_Count>
0

> <Molecular_Weight>
225.19958

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1647
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -4.7428   -1.1993    0.0000 N   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  5 13  1
  8 13  1
  6 14  2
  2 14  1
M  END
> <Name>
Molecule1647

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1660

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
720

> <KregionPAH_Count>
0

> <Molecular_Weight>
181.23313

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1648
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -9.8789    5.3498    0.0000 C   0  0  0
   -8.8446    5.9583    0.0000 N   0  0  0
   -8.8548    7.1583    0.0000 C   0  0  0
   -7.5383    5.2194    0.0000 C   0  0  0
   -6.2443    5.9781    0.0000 C   0  0  0
   -4.9402    5.2369    0.0000 C   0  0  0
   -4.9300    3.7369    0.0000 C   0  0  0
   -6.2240    2.9782    0.0000 C   0  0  0
   -7.5281    3.7194    0.0000 C   0  0  0
   -3.6267    2.9927    0.0000 N   0  0  0
   -3.6187    1.4919    0.0000 N   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 17 18  2
 18 19  1
 15 19  1
 19 20  2
 12 20  1
M  END
> <Name>
Molecule1648

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1661

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1652

> <KregionPAH_Count>
0

> <Molecular_Weight>
265.3131

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1649
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
   -1.7780   -5.3267    0.0000 Br  0  0  0
   -2.8131   -4.7196    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  4  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  3 20  1
 20 21  1
 10 21  1
 21 22  2
 13 22  1
 17 22  1
M  END
> <Name>
Molecule1649

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1662

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3739

> <KregionPAH_Count>
0

> <Molecular_Weight>
345.23191

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1650
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.9863   -7.1749    0.0000 C   0  0  0
    1.2830   -6.2026    0.0000 O   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    3.0890   -4.7091    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 N   0  3  0
   -1.0432    3.3727    0.0000 O   0  0  0
    1.0350    3.3761    0.0000 O   0  5  0
   -0.4772   -3.7707    0.0000 C   0  0  0
   -1.6708   -3.8940    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
  7 11  2
  9 12  1
 12 13  2
 12 14  1
  5 15  1
 15 16  3
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule1650

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1663

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
232

> <KregionPAH_Count>
0

> <Molecular_Weight>
222.15433

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1651
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -4.4670   -2.1497    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -2.1367    1.8928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  6 15  1
 10 15  1
  7 16  2
  2 16  1
M  END
> <Name>
Molecule1651

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1664

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2149

> <KregionPAH_Count>
1

> <Molecular_Weight>
206.28236

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1652
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
   -0.0031    3.0008    0.0000 N   0  3  0
   -1.0432    3.5993    0.0000 O   0  0  0
    1.0351    3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
  4 11  1
 11 12  2
 11 13  1
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule1652

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1665

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
470

> <KregionPAH_Count>
0

> <Molecular_Weight>
182.13354

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1653
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  4  6  1
M  END
> <Name>
Molecule1653

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1666

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2382

> <KregionPAH_Count>
0

> <Molecular_Weight>
90.121

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1655
  MOLSOFT 08121118112D

 46 50  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 N   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.6060   -6.0003    0.0000 C   0  0  0
   -2.6060   -7.5003    0.0000 C   0  0  0
   -1.3070   -8.2503    0.0000 C   0  0  0
   -0.0080   -7.5003    0.0000 C   0  0  0
   -0.0079   -6.0003    0.0000 C   0  0  0
   -1.3071   -9.7511    0.0000 C   0  0  0
   -2.6049  -10.5032    0.0000 C   0  0  0
   -2.6026  -12.0032    0.0000 C   0  0  0
   -1.3024  -12.7512    0.0000 C   0  0  0
   -0.0045  -11.9991    0.0000 C   0  0  0
   -0.0068  -10.4991    0.0000 C   0  0  0
   -1.2969  -14.2520    0.0000 N   0  0  0
    0.0051  -14.9985    0.0000 N   0  0  0
    0.0105  -16.4993    0.0000 C   0  0  0
    1.3107  -17.2474    0.0000 C   0  0  0
    1.3131  -18.7474    0.0000 C   0  0  0
    0.0153  -19.4994    0.0000 C   0  0  0
    0.0172  -20.6994    0.0000 O   0  0  0
   -1.2850  -18.7515    0.0000 C   0  0  0
   -1.2874  -17.2515    0.0000 C   0  0  0
   -2.5851  -19.5013    0.0000 C   0  0  0
   -3.6244  -18.9015    0.0000 O   0  0  0
   -2.5853  -20.7013    0.0000 O   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -9.0983    3.7436    0.0000 S   0  0  0
  -10.1379    3.1442    0.0000 O   0  0  0
   -9.0979    4.9436    0.0000 O   0  0  0
  -10.1372    4.3440    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 14 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
 20 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 28 29  1
 28 30  1
 30 31  2
 25 31  1
 30 32  1
 32 33  2
 32 34  1
  6 35  1
 35 36  2
 36 37  1
 37 38  2
 38 39  1
 39 40  2
 40 41  1
 41 42  2
 37 42  1
 40 43  1
 43 44  2
 43 45  2
 43 46  1
M  END
> <Name>
Molecule1655

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1668

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3450

> <KregionPAH_Count>
0

> <Molecular_Weight>
636.63726

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
3

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1658
  MOLSOFT 08121118112D

 29 35  0  0  0  0  0  0  0  0999 V2000
   -5.4356   -2.9832    0.0000 C   0  0  0
   -5.4452   -1.7832    0.0000 O   0  0  0
   -4.1500   -1.0200    0.0000 C   0  0  0
   -2.7100   -1.8500    0.0000 C   0  0  0
   -1.2800   -1.0200    0.0000 C   0  0  0
    0.2600   -1.4900    0.0000 N   0  0  0
    0.9400   -0.2400    0.0000 C   0  0  3
    2.3900   -0.3200    0.0000 C   0  0  3
    3.0600   -1.5200    0.0000 C   0  0  3
    2.3300   -2.8200    0.0000 C   0  0  0
    0.9200   -2.7700    0.0000 C   0  0  0
    0.3112   -3.8041    0.0000 O   0  0  0
    4.3800   -1.8100    0.0000 O   0  0  0
    5.4100   -0.9900    0.0000 C   0  0  0
    5.4200    0.2600    0.0000 C   0  0  0
    4.4400    1.0300    0.0000 C   0  0  0
    3.1200    3.6500    0.0000 C   0  0  0
    0.1100    3.2600    0.0000 N   0  0  0
   -1.2000    2.7200    0.0000 C   0  0  0
   -1.0700    1.2400    0.0000 C   0  0  0
    0.3100    0.8800    0.0000 C   0  0  3
    1.0300    2.1600    0.0000 C   0  0  3
    2.4300    2.1200    0.0000 C   0  0  0
    3.1500    0.8500    0.0000 C   0  0  3
   -1.2800    0.5700    0.0000 C   0  0  0
   -2.7100    1.4100    0.0000 C   0  0  0
   -4.1500    0.5700    0.0000 C   0  0  0
   -5.4410    1.3412    0.0000 O   0  0  0
   -5.4243    2.5411    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
  6 11  1
 11 12  2
  9 13  1
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 21 20  1
  7 21  1
 21 22  1
 22 18  1
 22 23  1
 24 23  1
  8 24  1
 24 16  1
 21 25  1
  5 25  2
 25 26  1
 26 27  2
  3 27  1
 27 28  1
 28 29  1
M  END
> <Name>
Molecule1658

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1671

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3359

> <KregionPAH_Count>
0

> <Molecular_Weight>
394.46353

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1661
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  2
  4 10  1
 10 11  1
M  END
> <Name>
Molecule1661

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1675

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
172

> <KregionPAH_Count>
0

> <Molecular_Weight>
172.5658

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1663
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
   -2.6248    4.0188    0.0000 Cl  0  0  0
   -1.5564    3.4724    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  6 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  3 20  1
 20 21  1
 16 21  1
 21 22  2
  5 22  1
 13 22  1
M  END
> <Name>
Molecule1663

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1677

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3009

> <KregionPAH_Count>
1

> <Molecular_Weight>
300.78091

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1664
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.8423   -3.5418    0.0000 C   0  0  0
    1.1031   -2.3704    0.0000 C   0  0  0
    2.2479   -2.0109    0.0000 C   0  0  0
    0.0000   -1.3541    0.0000 C   0  0  0
    0.3672    0.0000    0.0000 C   0  0  0
   -0.3213    1.2853    0.0000 C   0  0  0
   -1.7902    1.5836    0.0000 C   0  0  0
   -2.0994    2.7431    0.0000 C   0  0  0
   -2.9378    0.5738    0.0000 C   0  0  0
   -4.3608    0.9869    0.0000 C   0  0  0
   -5.1640   -0.2295    0.0000 C   0  0  0
   -4.2919   -1.4230    0.0000 C   0  0  0
   -4.6458   -2.5696    0.0000 C   0  0  0
   -2.8689   -0.9181    0.0000 C   0  0  0
   -1.6754   -1.7673    0.0000 C   0  0  0
   -4.8824    2.3916    0.0000 S   0  0  0
   -4.1178    3.3164    0.0000 O   0  0  0
   -6.0656    2.5918    0.0000 O   0  0  0
   -5.3009    3.5163    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
  9 14  1
 14 15  2
  4 15  1
 10 16  1
 16 17  2
 16 18  2
 16 19  1
M  END
> <Name>
Molecule1664

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1678

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3429

> <KregionPAH_Count>
0

> <Molecular_Weight>
278.36661

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1665
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule1665

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1679

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1459

> <KregionPAH_Count>
0

> <Molecular_Weight>
153.13538

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1666
  MOLSOFT 08121118112D

 21 26  0  0  0  0  0  0  0  0999 V2000
    1.2963   -2.2453    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -5.1962    1.5000    0.0000 C   0  0  0
   -6.7442    1.2402    0.0000 C   0  0  0
   -7.4942    2.5393    0.0000 C   0  0  0
   -6.4952    3.7500    0.0000 C   0  0  0
   -6.4952    5.2500    0.0000 C   0  0  0
   -5.1962    6.0000    0.0000 C   0  0  0
   -3.8971    5.2500    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -5.1962    3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  1
 18 19  2
  5 19  1
  9 19  1
 17 20  2
 10 20  1
 13 20  1
 21  6  1
 21  1  1
  2 21  1
M  END
> <Name>
Molecule1666

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1680

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1394

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.30867

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1668
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
M  END
> <Name>
Molecule1668

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1682

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1669

> <KregionPAH_Count>
0

> <Molecular_Weight>
108.14112

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1670
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  3  0
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5928   -4.2039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
M  CHG  1   2   1
M  END
> <Name>
Molecule1670

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1684

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3972

> <KregionPAH_Count>
0

> <Molecular_Weight>
150.24073

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1672
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.3393    0.1503    0.0000 S   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
M  END
> <Name>
Molecule1672

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1686

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
243

> <KregionPAH_Count>
0

> <Molecular_Weight>
202.39984

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1673
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
   -0.2313   -6.0741    0.0000 C   0  0  0
   -0.2188   -4.8742    0.0000 O   0  0  0
   -1.5100   -4.1100    0.0000 C   0  0  0
   -2.8300   -4.8700    0.0000 C   0  0  0
   -4.1600   -4.1100    0.0000 C   0  0  0
   -4.1600   -2.5400    0.0000 C   0  0  0
   -2.8300   -1.7800    0.0000 C   0  0  0
   -1.5100   -2.5400    0.0000 C   0  0  0
   -0.1100   -1.7000    0.0000 C   0  0  0
   -0.1100   -0.1800    0.0000 C   0  0  0
    0.8700    1.3000    0.0000 N   0  0  0
    0.0000    2.5000    0.0000 C   0  0  0
    0.3750    3.6399    0.0000 O   0  0  0
   -1.5100    2.0200    0.0000 C   0  0  0
   -2.8300    2.7800    0.0000 C   0  0  0
   -4.1600    2.0600    0.0000 C   0  0  0
   -5.6300    2.5000    0.0000 O   0  0  0
   -6.5200    1.3000    0.0000 C   0  0  0
   -5.6300    0.0100    0.0000 O   0  0  0
   -4.1600    0.4900    0.0000 C   0  0  0
   -2.8300   -0.2600    0.0000 C   0  0  0
   -1.5100    0.4900    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  2
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 16 20  2
 20 21  1
  7 21  1
 21 22  2
 10 22  1
 14 22  1
M  END
> <Name>
Molecule1673

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1687

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
633

> <KregionPAH_Count>
0

> <Molecular_Weight>
293.27354

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1674
  MOLSOFT 08121118112D

  6  6  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 S   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 S   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  1  6  1
M  END
> <Name>
Molecule1674

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1688

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
74

> <KregionPAH_Count>
0

> <Molecular_Weight>
120.23632

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1675
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6955   -4.0442    0.0000 N   0  0  0
    4.6488   -3.4572    0.0000 C   0  0  0
    4.6342   -2.2573    0.0000 O   0  0  0
    3.3408   -4.2142    0.0000 C   0  0  0
    1.8408   -4.2089    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  3
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.3776   -5.7254    0.0000 C   0  0  0
    4.4239   -6.3130    0.0000 O   0  0  0
    2.3458   -6.3380    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  6  5  1
  6  4  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
  4 15  1
 15 16  2
 15 17  1
M  END
> <Name>
Molecule1675

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1689

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3104

> <KregionPAH_Count>
0

> <Molecular_Weight>
234.2081

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1676
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
    8.7703    3.2136    0.0000 C   0  0  0
    7.5703    3.2189    0.0000 C   0  0  0
    6.8133    1.9230    0.0000 C   0  0  0
    5.3125    1.9297    0.0000 C   0  0  0
    4.5555    0.6338    0.0000 C   0  0  0
    3.0570    0.6403    0.0000 N   0  0  0
    2.1895    1.8383    0.0000 C   0  0  0
    0.7849    1.3839    0.0000 C   0  0  0
   -0.4751    2.1275    0.0000 C   0  0  0
   -1.7557    1.3839    0.0000 C   0  0  3
   -1.7557    0.0000    0.0000 C   0  0  3
   -3.0570   -0.8262    0.0000 C   0  0  0
   -4.3376    0.0000    0.0000 C   0  0  0
   -5.3914   -0.5742    0.0000 C   0  0  0
   -4.3376    1.3839    0.0000 C   0  0  0
   -3.0570    2.1275    0.0000 N   0  0  0
   -3.0612    3.3275    0.0000 C   0  0  0
   -0.4751   -0.8262    0.0000 C   0  0  0
   -0.4338   -2.3134    0.0000 C   0  0  0
    0.8262   -3.0570    0.0000 C   0  0  0
    2.4993   -1.9623    0.0000 C   0  0  0
    2.1895   -0.5370    0.0000 C   0  0  0
    0.8056    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
 10  9  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  1
 10 16  1
 16 17  1
 11 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
  6 22  1
 22 23  2
  8 23  1
 18 23  1
M  END
> <Name>
Molecule1676

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1690

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2897

> <KregionPAH_Count>
0

> <Molecular_Weight>
308.46041

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1678
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 Cl  0  0  0
    0.2609    1.3502    0.0000 Cl  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
M  END
> <Name>
Molecule1678

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1692

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3044

> <KregionPAH_Count>
0

> <Molecular_Weight>
147.38774

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1682
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.2552   -3.1461    0.0000 C   0  0  0
    1.2925   -3.7494    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    4.9372   -1.3609    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8934   -5.2570    0.0000 C   0  0  0
    5.1924   -6.0070    0.0000 C   0  0  0
    6.4915   -5.2571    0.0000 C   0  0  0
    7.5307   -5.8571    0.0000 O   0  0  0
    6.4915   -3.7571    0.0000 C   0  0  0
    5.1925   -3.0070    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  4  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
  7 13  1
  3 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  2
 14 20  1
M  END
> <Name>
Molecule1682

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1696

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2731

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.3502

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1683
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    4.9372   -1.3609    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -9.0967    3.7462    0.0000 N   0  3  0
   -9.0951    4.9462    0.0000 O   0  0  0
  -10.1370    3.1480    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  9 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 17 20  1
 20 21  2
 20 22  1
M  CHG  2  20   1  22  -1
M  END
> <Name>
Molecule1683

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1697

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2442

> <KregionPAH_Count>
0

> <Molecular_Weight>
298.33971

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1684
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
M  END
> <Name>
Molecule1684

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1698

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1171

> <KregionPAH_Count>
0

> <Molecular_Weight>
144.17321

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1686
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 P   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5903   -4.5339    0.0000 O   0  0  0
    1.2886   -5.2810    0.0000 C   0  0  0
    1.2848   -6.4810    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -2.5955   -2.7031    0.0000 C   0  0  0
   -3.6375   -0.9049    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 12 14  2
 14 15  1
 15 16  2
 10 16  1
 15 17  1
 17 18  1
 17 19  1
M  END
> <Name>
Molecule1686

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1700

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2329

> <KregionPAH_Count>
0

> <Molecular_Weight>
288.2799

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1690
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.8509   -5.8560    0.0000 O   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    4.9292   -5.8600    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 11 14  1
 14 15  2
 14 16  1
M  CHG  2  14   1  16  -1
M  END
> <Name>
Molecule1690

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1704

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2288

> <KregionPAH_Count>
0

> <Molecular_Weight>
224.17021

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1691
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  7  9  1
  2  9  1
M  END
> <Name>
Molecule1691

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1705

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4036

> <KregionPAH_Count>
0

> <Molecular_Weight>
129.07422

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1693
  MOLSOFT 08121118112D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.7602   11.0208    0.0000 C   0  0  0
    1.5794   10.1439    0.0000 C   0  0  0
    1.1427    8.7080    0.0000 C   0  0  0
    2.1672    7.6113    0.0000 C   0  0  0
    1.7305    6.1754    0.0000 C   0  0  0
    2.7550    5.0786    0.0000 C   0  0  0
    3.9240    5.3499    0.0000 O   0  0  0
    2.3184    3.6427    0.0000 O   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    0.8030   -0.3650    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -5.2209   -2.4390    0.0000 O   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3
   -0.4380    0.3285    0.0000 C   0  0  3
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    2.0413    2.9885    0.0000 C   0  0  0
    4.5995    3.2535    0.0000 C   0  0  0
    5.6423    2.6597    0.0000 O   0  0  0
    4.5928    4.4535    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  9  8  1
  9 10  1
 10 11  1
 12 11  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 18 20  1
 20 21  1
 22 21  1
 22 16  1
 22 23  1
 13 23  1
 23 24  1
 24 25  1
 26 25  1
  9 26  1
 12 26  1
 26 27  1
  9 28  1
 28 29  2
 28 30  1
M  END
> <Name>
Molecule1693

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1707

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4180

> <KregionPAH_Count>
0

> <Molecular_Weight>
414.57751

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1696
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -3.2930   10.3795    0.0000 O   0  5  0
   -2.2584    9.7716    0.0000 N   0  3  0
   -1.2148   10.3640    0.0000 O   0  0  0
   -2.2702    8.2708    0.0000 C   0  0  0
   -3.5736    7.5284    0.0000 C   0  0  0
   -3.5824    6.0284    0.0000 C   0  0  0
   -2.2878    5.2708    0.0000 C   0  0  0
   -2.2935    3.7700    0.0000 C   0  0  0
   -0.9971    3.0138    0.0000 N   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -0.9844    6.0132    0.0000 C   0  0  0
   -0.9756    7.5132    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 10 18  2
 14 18  1
  7 19  1
 19 20  2
  4 20  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1696

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1710

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2762

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.24679

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1697
  MOLSOFT 08121118112D

 17 20  0  0  0  0  0  0  0  0999 V2000
   -0.8875   -3.6341    0.0000 N   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  0
   -3.6811    0.3133    0.0000 C   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    1.1095   -0.5221    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
  2 16  1
 16 17  2
  5 17  1
  9 17  1
M  END
> <Name>
Molecule1697

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1711

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1636

> <KregionPAH_Count>
0

> <Molecular_Weight>
217.26524

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1698
  MOLSOFT 08121118112D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -9.0967    3.7462    0.0000 C   0  0  0
   -9.0947    5.2471    0.0000 O   0  0  0
  -10.3929    6.0001    0.0000 C   0  0  0
  -10.3912    7.2001    0.0000 O   0  0  0
  -11.4331    5.4019    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  9 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  1
 19 20  1
 20 21  2
 20 22  1
 17 23  1
 23 24  2
 14 24  1
M  END
> <Name>
Molecule1698

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1712

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
663

> <KregionPAH_Count>
0

> <Molecular_Weight>
326.34651

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1699
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -5.2243   -2.3291    0.0000 O   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  3
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  3
   -2.5134   -2.7038    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  8 17  1
 12 17  1
  9 18  2
  5 18  1
 19 18  1
  2 19  1
 19 20  1
M  END
> <Name>
Molecule1699

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1714

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
724

> <KregionPAH_Count>
0

> <Molecular_Weight>
262.30256

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1701
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.1809   -1.0256    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  3
    1.7138    1.2033    0.0000 N   0  0  0
    2.0825    2.3453    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.0907   -2.3426    0.0000 O   0  0  0
    3.3043    1.3227    0.0000 C   0  0  0
    4.8039    1.3557    0.0000 C   0  0  0
    5.5251    2.6709    0.0000 C   0  0  0
    4.7467    3.9532    0.0000 C   0  0  0
    3.2471    3.9201    0.0000 C   0  0  0
    2.5259    2.6049    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
  2 11  1
 11 12  2
  2 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
M  END
> <Name>
Molecule1701

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1716

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
231

> <KregionPAH_Count>
0

> <Molecular_Weight>
239.26922

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1705
  MOLSOFT 08121118112D

 12 14  0  0  0  0  0  0  0  0999 V2000
   -2.1100   -2.6900    0.0000 C   0  0  0
   -2.1100   -1.4900    0.0000 N   0  3  0
   -3.3000   -0.8000    0.0000 C   0  0  0
   -3.3000    0.5600    0.0000 C   0  0  0
   -2.1100    1.2400    0.0000 C   0  0  0
   -0.9200    0.5600    0.0000 C   0  0  0
   -0.9200   -0.8000    0.0000 C   0  0  0
    0.2500   -1.4900    0.0000 C   0  0  0
    1.4500   -0.8000    0.0000 C   0  0  0
    1.4500    0.5600    0.0000 C   0  0  3
    1.4400    1.9200    0.0000 O   0  0  0
    0.2500    1.2400    0.0000 C   0  0  3
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
 10  9  1
 10 11  1
 12 11  1
 12  6  1
 10 12  1
M  CHG  1   2   1
M  END
> <Name>
Molecule1705

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1720

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
109

> <KregionPAH_Count>
0

> <Molecular_Weight>
160.1925

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1706
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
M  END
> <Name>
Molecule1706

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1721

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2548

> <KregionPAH_Count>
0

> <Molecular_Weight>
73.09708

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
1

$$$$
Molecule1709
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
    5.1390    3.2119    0.0000 O   0  0  0
    4.0947    2.6206    0.0000 C   0  0  3
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -1.0666   -3.0480    0.0000 Cl  0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  3
    5.1349    0.5249    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  2
  5 19  1
  9 19  1
 20  6  1
  2 20  1
 20 21  1
M  END
> <Name>
Molecule1709

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1724

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1360

> <KregionPAH_Count>
0

> <Molecular_Weight>
296.74762

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1710
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    2.1346   -2.9835    0.0000 O   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    0.0882   -4.4161    0.0000 O   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  2 20  1
 20 21  1
 16 21  1
 21 22  2
  5 22  1
 13 22  1
M  END
> <Name>
Molecule1710

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1725

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3895

> <KregionPAH_Count>
0

> <Molecular_Weight>
282.29219

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1711
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    6.0501    2.5484    0.0000 C   0  0  0
    5.0100    1.9500    0.0000 C   0  0  0
    3.7200    2.7000    0.0000 C   0  0  0
    2.4200    1.9500    0.0000 C   0  0  0
    2.4600    0.4200    0.0000 C   0  0  0
    3.7000   -0.2700    0.0000 C   0  0  0
    3.7000   -1.6800    0.0000 C   0  0  0
    2.4600   -2.3800    0.0000 C   0  0  0
    1.2300   -1.6800    0.0000 C   0  0  0
    0.0000   -2.3800    0.0000 N   0  0  0
   -1.2300   -1.6800    0.0000 C   0  0  0
   -2.4600   -2.3800    0.0000 C   0  0  0
   -3.7000   -1.6800    0.0000 C   0  0  0
   -3.7000   -0.2700    0.0000 C   0  0  0
   -5.0400    0.4600    0.0000 C   0  0  0
   -5.0100    1.9700    0.0000 C   0  0  0
   -3.7200    2.7000    0.0000 C   0  0  0
   -2.4200    1.9300    0.0000 C   0  0  0
   -2.4600    0.4200    0.0000 C   0  0  0
   -1.2300   -0.2700    0.0000 C   0  0  0
    1.2300   -0.2700    0.0000 C   0  0  0
    5.0100    0.4400    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 14 19  1
 19 20  2
 11 20  1
 20 21  1
  5 21  1
  9 21  2
  6 22  2
  2 22  1
M  END
> <Name>
Molecule1711

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1726

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1981

> <KregionPAH_Count>
0

> <Molecular_Weight>
281.35049

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1712
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 S   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  6  8  1
M  END
> <Name>
Molecule1712

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1727

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1704

> <KregionPAH_Count>
0

> <Molecular_Weight>
132.22718

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1716
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.0432   -3.5994    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
M  END
> <Name>
Molecule1716

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1731

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3492

> <KregionPAH_Count>
0

> <Molecular_Weight>
138.59418

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1722
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
   -0.0031    3.0008    0.0000 N   0  3  0
   -1.0432    3.5993    0.0000 O   0  0  0
    1.0351    3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  6  8  1
  8  9  2
  8 10  1
  4 11  1
 11 12  2
 11 13  1
M  CHG  4   8   1  10  -1  11   1  13  -1
M  END
> <Name>
Molecule1722

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1738

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2990

> <KregionPAH_Count>
0

> <Molecular_Weight>
183.1216

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule1723
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -3.6486    1.3517    0.0000 Cl  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6486   -1.3517    0.0000 Cl  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 O   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  1
  5  7  2
  7  8  1
  7  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 14 16  1
  2 16  1
  9 16  2
M  END
> <Name>
Molecule1723

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1739

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3034

> <KregionPAH_Count>
0

> <Molecular_Weight>
259.04236

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1726
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    5.4070   -7.8892    0.0000 O   0  5  0
    6.1107   -6.9172    0.0000 N   0  3  0
    7.3043   -7.0409    0.0000 O   0  0  0
    5.4984   -5.5497    0.0000 C   0  0  0
    4.0312   -5.2378    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    5.2447   -3.1359    0.0000 C   0  0  0
    6.2484   -4.2507    0.0000 S   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Br  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  4  8  1
  6  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 16 18  2
 12 18  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1726

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1742

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
7

> <KregionPAH_Count>
0

> <Molecular_Weight>
327.15388

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1727
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 F   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
M  END
> <Name>
Molecule1727

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1743

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3941

> <KregionPAH_Count>
0

> <Molecular_Weight>
147.14904

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1729
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.2297   -5.4127    0.0000 O   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    6.4833   -9.7656    0.0000 C   0  0  0
    7.7798  -10.5202    0.0000 C   0  0  0
    7.7746  -12.0202    0.0000 C   0  0  0
    6.4729  -12.7657    0.0000 C   0  0  0
    5.1765  -12.0112    0.0000 C   0  0  0
    5.1817  -10.5112    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
  2 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
M  END
> <Name>
Molecule1729

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1745

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3651

> <KregionPAH_Count>
0

> <Molecular_Weight>
264.31844

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1730
  MOLSOFT 08121118112D

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 P   0  0  0
    3.9000    1.9500    0.0000 S   0  0  0
    2.5761    1.5169    0.0000 O   0  0  0
    2.5773    3.0177    0.0000 C   0  0  0
    1.5389    3.6192    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 P   0  0  0
    6.5000    1.9500    0.0000 S   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 C   0  0  0
    5.1760    1.5169    0.0000 O   0  0  0
    5.1773    3.0177    0.0000 C   0  0  0
    4.1389    3.6192    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  4  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  1
 13 14  1
 10 15  1
 15 16  1
 16 17  1
M  END
> <Name>
Molecule1730

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1746

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3232

> <KregionPAH_Count>
0

> <Molecular_Weight>
322.31892

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1731
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  3  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 O   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4990    0.7409    0.0000 N   0  3  0
   -6.4939   -0.7591    0.0000 C   0  0  0
   -7.7903   -1.5136    0.0000 C   0  0  0
   -9.0919   -0.7681    0.0000 C   0  0  0
   -9.0971    0.7319    0.0000 C   0  0  0
   -7.8007    1.4864    0.0000 C   0  0  0
   -7.8090    2.9872    0.0000 C   0  0  0
   -9.1125    3.7312    0.0000 N   0  0  0
   -9.1191    4.9312    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
 17 18  2
 18 19  1
  7 20  1
 20 21  2
  4 21  1
M  CHG  2   7   1  11   1
M  END
> <Name>
Molecule1731

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1747

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1942

> <KregionPAH_Count>
0

> <Molecular_Weight>
288.30183

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1732
  MOLSOFT 08121118112D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -4.6086    1.3935    0.0000 O   0  0  0
   -3.4087    1.3869    0.0000 C   0  0  3
   -2.6567    0.0668    0.0000 C   0  0  3
   -3.2598   -0.9706    0.0000 O   0  0  0
   -1.1529    0.0668    0.0000 C   0  0  0
   -0.4010   -1.2198    0.0000 N   0  0  0
    1.0861   -1.2198    0.0000 C   0  0  0
    1.8547   -2.5064    0.0000 C   0  0  0
    3.3418   -2.5064    0.0000 C   0  0  0
    4.0937   -1.2198    0.0000 C   0  0  0
    5.5976   -1.2198    0.0000 C   0  0  0
    6.3495    0.0668    0.0000 C   0  0  0
    5.5976    1.3869    0.0000 C   0  0  0
    4.0937    1.3869    0.0000 C   0  0  0
    3.3418    0.0668    0.0000 C   0  0  0
    1.8547    0.0668    0.0000 C   0  0  0
    1.0861    1.3869    0.0000 C   0  0  0
   -0.4010    1.3869    0.0000 C   0  0  0
   -1.1529    2.6735    0.0000 C   0  0  0
   -0.4010    3.9768    0.0000 C   0  0  0
   -1.1529    5.2634    0.0000 C   0  0  0
   -2.6567    5.2634    0.0000 C   0  0  0
   -3.4087    3.9768    0.0000 C   0  0  0
   -2.6567    2.6735    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 10 15  1
 15 16  2
  7 16  1
 16 17  1
 17 18  2
  5 18  1
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
  2 24  1
 19 24  1
M  END
> <Name>
Molecule1732

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1748

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3612

> <KregionPAH_Count>
0

> <Molecular_Weight>
313.34929

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1733
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 C   0  0  0
    3.9031    2.2508    0.0000 C   0  0  0
    5.2039    2.9994    0.0000 C   0  0  0
    5.2063    4.1994    0.0000 C   0  0  0
    6.2421    2.3976    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  7  9  1
  5 10  1
 10 11  1
 11 12  1
 11 13  1
M  END
> <Name>
Molecule1733

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1749

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
281

> <KregionPAH_Count>
0

> <Molecular_Weight>
185.34948

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1735
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 Br  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Br  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  3  9  1
M  END
> <Name>
Molecule1735

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1751

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
674

> <KregionPAH_Count>
0

> <Molecular_Weight>
249.93053

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1736
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0031   -3.0008    0.0000 C   0  0  0
    1.0432   -3.5993    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
  8  9  1
  9 10  2
M  END
> <Name>
Molecule1736

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1752

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
508

> <KregionPAH_Count>
0

> <Molecular_Weight>
175.01206

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1737
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    2.5849    4.8637    0.0000 C   0  0  0
    3.1918    3.8285    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    4.2483    0.9031    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  6 11  1
 11 12  2
 12 13  1
 13 14  2
  5 14  1
 14 15  1
  3 15  1
 15 16  1
M  END
> <Name>
Molecule1737

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
1

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1753

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2834

> <KregionPAH_Count>
0

> <Molecular_Weight>
212.25048

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1741
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.9000    1.9500    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  5  6  2
  5  7  1
  2  8  1
  8  9  2
  8 10  1
M  END
> <Name>
Molecule1741

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1757

> <Kazius>
1

> <KaziusExpAmes>
0
0

> <KaziusIndex>
567
4331

> <KregionPAH_Count>
0

> <Molecular_Weight>
150.08684

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1742
  MOLSOFT 08121118112D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -7.7897    1.7830    0.0000 O   0  0  0
   -7.7955    2.9830    0.0000 C   0  0  0
   -6.4999    3.7406    0.0000 C   0  0  3
   -5.1983    2.9951    0.0000 O   0  0  0
   -3.9017    3.7496    0.0000 C   0  0  3
   -2.6009    3.0010    0.0000 O   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -4.9360   -1.3500    0.0000 O   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    2.6015    2.7002    0.0000 O   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -3.9070    5.2496    0.0000 C   0  0  3
   -2.8699    5.8532    0.0000 O   0  0  0
   -5.2086    5.9951    0.0000 C   0  0  3
   -5.2128    7.1951    0.0000 O   0  0  0
   -6.5051    5.2406    0.0000 C   0  0  3
   -7.5464    5.8370    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
  9 11  2
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  2
 18 19  1
 19 20  1
 19 21  2
 14 21  1
 21 22  1
 22 23  2
 22 24  1
  7 24  1
 12 24  2
  5 25  1
 25 26  1
 25 27  1
 27 28  1
 27 29  1
  3 29  1
 29 30  1
M  END
> <Name>
Molecule1742

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1758

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
413

> <KregionPAH_Count>
0

> <Molecular_Weight>
422.33962

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1743
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
    4.0896    0.0290    0.0000 C   0  0  0
    5.0305    1.1747    0.0000 C   0  0  0
    6.4203    0.6103    0.0000 S   0  0  0
    6.3129   -0.8859    0.0000 C   0  0  0
    4.8568   -1.2462    0.0000 N   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  4  8  1
  8  9  2
  1  9  1
  6 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  2
 10 14  1
M  END
> <Name>
Molecule1743

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1759

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1153

> <KregionPAH_Count>
0

> <Molecular_Weight>
201.24768

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1745
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.6772    1.0770    0.0000 O   0  5  0
    4.0872    0.0320    0.0000 N   0  3  0
    4.6976   -1.0012    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
  4 12  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1745

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1761

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1944

> <KregionPAH_Count>
0

> <Molecular_Weight>
163.13349

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1746
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -2.5030   -2.5190    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    4.7737    1.4291    0.0000 N   0  0  0
    2.4732    1.5389    0.0000 N   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  2  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 12 14  2
 14 15  1
  6 15  1
  9 15  2
M  END
> <Name>
Molecule1746

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1762

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
219

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.2239

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1748
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -5.7645   -1.7275    0.0000 O   0  5  0
   -4.7184   -2.3153    0.0000 N   0  3  0
   -4.7047   -3.5152    0.0000 O   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
    1.7385    4.4541    0.0000 N   0  3  0
    0.6949    5.0465    0.0000 O   0  0  0
    2.7731    5.0620    0.0000 O   0  5  0
    3.0410   -2.3153    0.0000 N   0  3  0
    3.0274   -3.5152    0.0000 O   0  0  0
    4.0871   -1.7275    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  7 17  1
 12 17  1
 15 18  1
 18 19  2
 18 20  1
 11 21  1
 21 22  2
 21 23  1
M  CHG  6   1  -1   2   1  18   1  20  -1  21   1  23  -1
M  END
> <Name>
Molecule1748

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1764

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1560

> <KregionPAH_Count>
0

> <Molecular_Weight>
313.22187

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
3

> <triazene_Count>
0

$$$$
Molecule1751
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
    2.0413    2.9885    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    0.8030    2.5185    0.0000 C   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3
    0.8030   -0.3650    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  3
   -5.2209   -2.4390    0.0000 O   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3
   -1.6930    0.8167    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    4.5625    0.3285    0.0000 C   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  0
    3.2968    3.7367    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 11 10  1
 11 12  1
 11 13  1
 13 14  1
 15 14  1
  5 15  1
 15  9  1
 15 16  1
  6 17  1
  2 17  1
 17 18  1
 18 19  1
 19 20  1
  2 20  1
 20 21  2
M  END
> <Name>
Molecule1751

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1767

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4109

> <KregionPAH_Count>
0

> <Molecular_Weight>
288.42442

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
2

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1752
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
M  END
> <Name>
Molecule1752

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1768

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3400

> <KregionPAH_Count>
0

> <Molecular_Weight>
109.12588

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1754
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  5  8  1
  8  9  2
  2  9  1
M  END
> <Name>
Molecule1754

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1770

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3589

> <KregionPAH_Count>
0

> <Molecular_Weight>
123.15246

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1755
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule1755

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1771

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
84

> <KregionPAH_Count>
0

> <Molecular_Weight>
153.13538

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1756
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 N   0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
M  END
> <Name>
Molecule1756

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1772

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4040

> <KregionPAH_Count>
0

> <Molecular_Weight>
146.14604

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1757
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  6  8  1
  8  9  1
  8 10  2
  2 10  1
M  END
> <Name>
Molecule1757

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1773

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
743

> <KregionPAH_Count>
0

> <Molecular_Weight>
135.20622

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1758
  MOLSOFT 08121118112D

 32 33  0  0  0  0  0  0  0  0999 V2000
    3.6384   -0.9011    0.0000 C   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    2.5984   -2.7004    0.0000 C   0  0  0
    3.6377   -2.1009    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0
   -1.3070    5.2502    0.0000 C   0  0  0
   -2.6061    6.0003    0.0000 C   0  0  0
   -2.6061    7.5003    0.0000 C   0  0  0
   -1.3071    8.2503    0.0000 C   0  0  0
   -1.3071    9.4503    0.0000 O   0  0  0
   -0.0080    7.5003    0.0000 C   0  0  0
   -0.0080    6.0003    0.0000 C   0  0  0
    1.2917    8.2508    0.0000 C   0  0  0
    1.2924    9.4508    0.0000 C   0  0  0
    2.3308    7.6505    0.0000 C   0  0  0
    2.3312    8.8503    0.0000 C   0  0  0
   -3.9059    8.2506    0.0000 C   0  0  0
   -4.9455    7.6513    0.0000 C   0  0  0
   -3.9055    9.4506    0.0000 C   0  0  0
   -4.9448    8.8511    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
   -2.5988   -1.5004    0.0000 C   0  0  0
   -3.6384   -0.9011    0.0000 C   0  0  0
   -2.5984   -2.7004    0.0000 C   0  0  0
   -3.6377   -2.1009    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 13 15  1
 15 16  2
 10 16  1
 15 17  1
 17 18  1
 17 19  1
 17 20  1
 12 21  1
 21 22  1
 21 23  1
 21 24  1
  7 25  1
 25 26  2
 26 27  1
  5 27  1
 27 28  2
 26 29  1
 29 30  1
 29 31  1
 29 32  1
M  END
> <Name>
Molecule1758

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1774

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1379

> <KregionPAH_Count>
0

> <Molecular_Weight>
434.65327

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1759
  MOLSOFT 08121118112D

 29 32  0  0  0  0  0  0  0  0999 V2000
    5.4070   -7.8892    0.0000 O   0  5  0
    6.1107   -6.9172    0.0000 N   0  3  0
    7.3043   -7.0409    0.0000 O   0  0  0
    5.4984   -5.5497    0.0000 C   0  0  0
    4.0312   -5.2378    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -3.0008    0.0000 C   0  0  0
   -1.2978   -3.7529    0.0000 C   0  0  0
   -1.2955   -5.2529    0.0000 C   0  0  0
    0.0048   -6.0009    0.0000 C   0  0  0
    1.3026   -5.2488    0.0000 C   0  0  0
    1.3002   -3.7488    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
    5.2447   -3.1359    0.0000 C   0  0  0
    6.2484   -4.2507    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  2
  9 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
 13 22  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 22 27  1
  6 28  2
 28 29  1
  4 29  2
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1759

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1775

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2599

> <KregionPAH_Count>
0

> <Molecular_Weight>
385.3722

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1761
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 Cl  0  0  0
    3.9000    0.7500    0.0000 N   0  3  0
    4.9394    0.1503    0.0000 O   0  0  0
    3.9000    1.9500    0.0000 O   0  5  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  2
  5  7  1
M  CHG  2   5   1   7  -1
M  END
> <Name>
Molecule1761

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1777

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
797

> <KregionPAH_Count>
0

> <Molecular_Weight>
123.53823

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1765
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
    2.5972    1.5031    0.0000 N   0  3  0
    2.5955    2.7031    0.0000 O   0  0  0
    3.6375    0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
  5 11  1
 11 12  2
 11 13  1
  3 14  1
 14 15  2
 14 16  1
M  CHG  6   8   1  10  -1  11   1  13  -1  14   1  16  -1
M  END
> <Name>
Molecule1765

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1781

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
402

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.10392

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
3

> <triazene_Count>
0

$$$$
Molecule1766
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -7.5474    3.6002    0.0000 O   0  0  0
   -6.5078    3.0010    0.0000 C   0  0  0
   -5.2092    3.7519    0.0000 C   0  0  0
   -3.9097    3.0028    0.0000 C   0  0  0
   -3.9086    1.5029    0.0000 C   0  0  0
   -5.2071    0.7519    0.0000 C   0  0  0
   -6.5067    1.5010    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  3
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 O   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    3.6321    1.3486    0.0000 O   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  8  5  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
 16 17  1
 16 18  1
 18 19  2
 12 19  1
 19 20  1
  8 20  1
M  END
> <Name>
Molecule1766

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1782

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3012

> <KregionPAH_Count>
0

> <Molecular_Weight>
272.25277

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1767
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0
   -1.3070    5.2502    0.0000 C   0  0  0
   -2.3471    5.8487    0.0000 O   0  0  0
   -0.2688    5.8520    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
  5 11  2
 11 12  1
 12 13  2
  3 13  1
 13 14  1
M  END
> <Name>
Molecule1767

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1783

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
758

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.22706

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1770
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
M  END
> <Name>
Molecule1770

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1786

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
310

> <KregionPAH_Count>
0

> <Molecular_Weight>
112.16958

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1771
  MOLSOFT 08121118112D

 27 31  0  0  0  0  0  0  0  0999 V2000
    7.3016    1.4661    0.0000 C   0  0  0
    6.6050    0.4890    0.0000 O   0  0  0
    5.1110    0.6316    0.0000 C   0  0  0
    4.6127    1.7233    0.0000 O   0  0  0
    4.2400   -0.5900    0.0000 C   0  0  0
    4.8800   -2.0000    0.0000 C   0  0  0
    4.0000   -3.2600    0.0000 C   0  0  0
    2.4500   -3.1200    0.0000 C   0  0  0
    1.8000   -1.7200    0.0000 C   0  0  0
    0.2600   -1.5800    0.0000 O   0  0  0
   -0.3500   -0.1800    0.0000 C   0  0  0
   -1.9000    0.0000    0.0000 C   0  0  0
   -3.0300   -1.1000    0.0000 C   0  0  3
   -3.3300   -2.6100    0.0000 C   0  0  0
   -4.8600   -2.8000    0.0000 C   0  0  0
   -5.5100   -1.4000    0.0000 O   0  0  0
   -4.3800   -0.3300    0.0000 C   0  0  3
   -4.0800    1.1300    0.0000 O   0  0  0
   -2.5400    1.3200    0.0000 C   0  0  0
   -1.6600    2.6000    0.0000 C   0  0  0
   -0.1300    2.4500    0.0000 C   0  0  0
    0.7432    3.6702    0.0000 O   0  0  0
    0.2480    4.7632    0.0000 C   0  0  0
    0.5000    1.0500    0.0000 C   0  0  0
    2.0400    0.9300    0.0000 C   0  0  0
    2.7188    1.9196    0.0000 O   0  0  0
    2.7000   -0.4500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 13 12  1
 13 14  1
 14 15  2
 15 16  1
 17 16  1
 13 17  1
 17 18  1
 18 19  1
 12 19  1
 19 20  2
 20 21  1
 21 22  1
 22 23  1
 21 24  2
 11 24  1
 24 25  1
 25 26  2
 25 27  1
  5 27  1
  9 27  2
M  END
> <Name>
Molecule1771

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1787

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1214

> <KregionPAH_Count>
0

> <Molecular_Weight>
366.32095

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1772
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.3426   -2.1258    0.0000 C   0  0  0
    0.0000   -0.9757    0.0000 C   0  0  0
    0.6505    0.2809    0.0000 C   0  0  0
   -0.6357    0.9757    0.0000 C   0  0  3
   -0.1230    2.0607    0.0000 O   0  0  0
   -1.9366    0.3844    0.0000 C   0  0  3
   -2.6462   -0.8427    0.0000 C   0  0  0
   -1.2714   -0.2957    0.0000 C   0  0  3
   -1.7888    1.7888    0.0000 C   0  0  0
   -2.9685    2.0083    0.0000 C   0  0  0
   -1.0211    2.7111    0.0000 C   0  0  0
  1  2  1
  2  3  2
  4  3  1
  4  5  1
  4  6  1
  6  7  1
  8  7  1
  8  2  1
  8  9  1
  6  9  1
  9 10  1
  9 11  1
M  END
> <Name>
Molecule1772

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1788

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3537

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.23343

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1775
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -8.4614    2.8027    0.0000 O   0  5  0
   -7.7536    1.8337    0.0000 N   0  3  0
   -8.2392    0.7364    0.0000 O   0  0  0
   -6.2640    1.9946    0.0000 C   0  0  0
   -5.5150    3.2942    0.0000 C   0  0  0
   -4.0476    2.9835    0.0000 C   0  0  0
   -3.9086    1.5029    0.0000 C   0  0  0
   -5.2594    0.8807    0.0000 S   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  3
   -2.6111   -0.7486    0.0000 N   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  4  8  1
  9  7  1
  9 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 18 19  1
  9 19  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1775

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1791

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2694

> <KregionPAH_Count>
0

> <Molecular_Weight>
275.28316

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1776
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
  5 10  1
  8 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
M  END
> <Name>
Molecule1776

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1792

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1322

> <KregionPAH_Count>
0

> <Molecular_Weight>
216.27894

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1778
  MOLSOFT 08121118112D

  6  6  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
M  END
> <Name>
Molecule1778

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1794

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1856

> <KregionPAH_Count>
0

> <Molecular_Weight>
80.08796

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1779
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.5190    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  3
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  2 14  1
  9 14  1
M  END
> <Name>
Molecule1779

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1795

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2969

> <KregionPAH_Count>
0

> <Molecular_Weight>
180.24508

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1780
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.5984   -2.7004    0.0000 C   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    1.5595   -2.1002    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Br  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Br  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8990   -0.7508    0.0000 C   0  0  0
    5.1976   -1.5016    0.0000 C   0  0  0
    6.4971   -0.7525    0.0000 C   0  0  0
    7.5360   -1.3531    0.0000 Br  0  0  0
    6.4980    0.7475    0.0000 C   0  0  0
    7.5377    1.3469    0.0000 O   0  0  0
    5.1995    1.4984    0.0000 C   0  0  0
    5.2002    2.6984    0.0000 Br  0  0  0
    3.9000    0.7492    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  8 10  1
 10 11  1
 10 12  2
  4 12  1
  2 13  1
 13 14  2
 14 15  1
 15 16  1
 15 17  2
 17 18  1
 17 19  1
 19 20  1
 19 21  2
 13 21  1
M  END
> <Name>
Molecule1780

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1796

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1899

> <KregionPAH_Count>
0

> <Molecular_Weight>
543.87057

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1782
  MOLSOFT 08121118112D

 38 42  0  0  0  0  0  0  0  0999 V2000
   -6.4535   -9.4547    0.0000 O   0  0  0
   -6.4577   -8.2547    0.0000 C   0  0  3
   -7.7593   -7.5093    0.0000 C   0  0  0
   -7.7646   -6.0093    0.0000 O   0  0  0
   -6.4681   -5.2547    0.0000 C   0  0  3
   -6.4764   -3.7539    0.0000 O   0  0  0
   -7.7798   -3.0098    0.0000 C   0  0  0
   -7.7881   -1.5090    0.0000 C   0  0  3
   -6.4916   -0.7545    0.0000 O   0  0  0
   -6.4967    0.7456    0.0000 C   0  0  3
   -5.1981    1.4978    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -2.5978    2.7002    0.0000 O   0  0  0
   -7.7984    1.4910    0.0000 C   0  0  3
   -7.8026    2.6910    0.0000 O   0  0  0
   -9.0949    0.7365    0.0000 C   0  0  3
  -10.1362    1.3329    0.0000 O   0  0  0
   -9.0897   -0.7635    0.0000 C   0  0  3
  -10.1268   -1.3671    0.0000 O   0  0  0
   -5.1665   -6.0002    0.0000 C   0  0  3
   -4.1293   -5.3967    0.0000 O   0  0  0
   -5.1613   -7.5002    0.0000 C   0  0  3
   -4.1200   -8.0966    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  8  7  1
  8  9  1
 10  9  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 16 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
 23 24  1
 24 25  2
 24 26  1
 15 26  1
 26 27  2
 12 27  1
 27 28  1
 10 29  1
 29 30  1
 29 31  1
 31 32  1
 31 33  1
  8 33  1
 33 34  1
  5 35  1
 35 36  1
 35 37  1
  2 37  1
 37 38  1
M  END
> <Name>
Molecule1782

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1798

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2173

> <KregionPAH_Count>
0

> <Molecular_Weight>
534.46613

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1784
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
   -1.0744   -3.5277    0.0000 O   0  0  0
   -1.0921   -2.3278    0.0000 C   0  0  0
   -2.4140   -1.5806    0.0000 C   0  0  0
   -3.7072   -2.3278    0.0000 C   0  0  0
   -5.0292   -1.5806    0.0000 C   0  0  0
   -5.0292    0.0000    0.0000 C   0  0  0
   -3.7072    0.6322    0.0000 C   0  0  0
   -2.4140    0.0000    0.0000 C   0  0  0
   -1.0921    0.6322    0.0000 C   0  0  0
   -1.0921    2.1266    0.0000 C   0  0  0
    0.1437    2.8738    0.0000 C   0  0  0
    1.4657    2.1266    0.0000 C   0  0  0
    1.4657    0.6322    0.0000 C   0  0  0
    2.7876    0.0000    0.0000 C   0  0  0
    2.8164   -1.5806    0.0000 C   0  0  0
    1.4657   -2.3278    0.0000 C   0  0  0
    0.1437   -1.5806    0.0000 C   0  0  0
    0.1437    0.0000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
  2 17  1
 17 18  2
  9 18  1
 13 18  1
M  END
> <Name>
Molecule1784

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1800

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1067

> <KregionPAH_Count>
0

> <Molecular_Weight>
230.2607

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1785
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    3.9040    0.4424    0.0000 O   0  0  0
    5.1972   -1.5121    0.0000 C   0  0  0
    6.2387   -0.9161    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.0432   -3.5994    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  5 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 10 16  1
 16 17  1
 17 18  1
M  END
> <Name>
Molecule1785

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1802

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1965

> <KregionPAH_Count>
0

> <Molecular_Weight>
269.76709

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1786
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  5  0
    2.6003   -1.4977    0.0000 N   0  3  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -3.0008    0.0000 S   0  0  0
   -1.0388   -3.6015    0.0000 O   0  0  0
    1.0394   -3.6005    0.0000 O   0  0  0
    0.0006   -4.2008    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 10 12  2
 10 13  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1786

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1803

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1395

> <KregionPAH_Count>
0

> <Molecular_Weight>
203.1726

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1787
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.4393    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  1
 10 11  1
M  END
> <Name>
Molecule1787

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1804

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1645

> <KregionPAH_Count>
0

> <Molecular_Weight>
158.23802

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1789
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  3  0
   -3.8969   -0.4545    0.0000 O   0  5  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -9.0967    3.7462    0.0000 O   0  0  0
   -9.0947    5.2471    0.0000 C   0  0  0
  -10.1327    5.8492    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  1
 18 19  1
 16 20  1
 20 21  2
 13 21  1
M  CHG  2  11   1  12  -1
M  END
> <Name>
Molecule1789

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1806

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
164

> <KregionPAH_Count>
0

> <Molecular_Weight>
286.32572

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1790
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    6.0501    2.5484    0.0000 O   0  0  0
    5.0100    1.9500    0.0000 C   0  0  0
    3.7200    2.7000    0.0000 C   0  0  0
    2.4200    1.9500    0.0000 C   0  0  0
    2.4600    0.4200    0.0000 C   0  0  0
    3.7000   -0.2700    0.0000 C   0  0  0
    3.7000   -1.6800    0.0000 C   0  0  0
    2.4600   -2.3800    0.0000 C   0  0  0
    1.2300   -1.6800    0.0000 C   0  0  0
    0.0000   -2.3800    0.0000 N   0  0  0
   -1.2300   -1.6800    0.0000 C   0  0  0
   -2.4600   -2.3800    0.0000 C   0  0  0
   -3.7000   -1.6800    0.0000 C   0  0  0
   -3.7000   -0.2700    0.0000 C   0  0  0
   -5.0400    0.4600    0.0000 C   0  0  0
   -5.0100    1.9700    0.0000 C   0  0  0
   -3.7200    2.7000    0.0000 C   0  0  0
   -2.4200    1.9300    0.0000 C   0  0  0
   -2.4600    0.4200    0.0000 C   0  0  0
   -1.2300   -0.2700    0.0000 C   0  0  0
    1.2300   -0.2700    0.0000 C   0  0  0
    5.0100    0.4400    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 14 19  1
 19 20  2
 11 20  1
 20 21  1
  5 21  1
  9 21  2
  6 22  2
  2 22  1
M  END
> <Name>
Molecule1790

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1807

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3059

> <KregionPAH_Count>
0

> <Molecular_Weight>
283.32331

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1791
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -1.5627    3.6028    0.0000 O   0  5  0
   -2.6009    3.0010    0.0000 N   0  3  0
   -3.6410    3.5995    0.0000 O   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6067   -3.0010    0.0000 S   0  0  0
    3.6491   -3.5954    0.0000 O   0  0  0
    1.5708   -3.6068    0.0000 O   0  0  0
    2.6132   -4.2009    0.0000 O   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
 17 18  2
 17 19  2
 17 20  1
 12 21  1
 21 22  2
 21 23  1
  4 23  1
  8 23  2
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1791

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1808

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2097

> <KregionPAH_Count>
0

> <Molecular_Weight>
333.27287

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1792
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
   -5.9385    0.7818    0.0000 C   0  0  0
   -5.9406   -0.4182    0.0000 C   0  0  0
   -6.9811   -1.0160    0.0000 C   0  0  0
   -4.6420   -1.1706    0.0000 C   0  0  0
   -4.6442   -2.3706    0.0000 O   0  0  0
   -3.3407   -0.4229    0.0000 O   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  8  7  1
  8  9  1
  9 10  1
  8 10  1
M  END
> <Name>
Molecule1792

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1809

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1797

> <KregionPAH_Count>
0

> <Molecular_Weight>
142.1525

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1796
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -4.9395    1.3433    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  8 11  1
 11 12  2
 11 13  1
 13 14  1
M  END
> <Name>
Molecule1796

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1814

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1592

> <KregionPAH_Count>
0

> <Molecular_Weight>
211.6449

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1797
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
M  END
> <Name>
Molecule1797

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1815

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2634

> <KregionPAH_Count>
0

> <Molecular_Weight>
123.53823

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1799
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -1.9001   -2.9460    0.0000 C   0  0  0
   -1.6754   -1.7673    0.0000 C   0  0  3
    0.0000   -1.3541    0.0000 C   0  0  0
    0.3672    0.0000    0.0000 C   0  0  0
    1.8653    0.1459    0.0000 C   0  0  0
    2.5636   -0.8300    0.0000 O   0  0  0
   -0.3213    1.2853    0.0000 C   0  0  0
   -1.7902    1.5836    0.0000 C   0  0  0
   -2.9378    0.5738    0.0000 C   0  0  3
   -3.1991    1.7450    0.0000 O   0  0  0
   -4.3608    0.9869    0.0000 C   0  0  0
   -5.1640   -0.2295    0.0000 C   0  0  0
   -5.7216   -1.2921    0.0000 C   0  0  0
   -5.7715    0.8054    0.0000 C   0  0  0
   -4.2919   -1.4230    0.0000 C   0  0  0
   -2.8689   -0.9181    0.0000 C   0  0  3
    0.5845    2.4849    0.0000 C   0  0  0
    0.1175    3.5904    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  4  7  1
  7  8  2
  9  8  1
  9 10  1
  9 11  1
 11 12  1
 12 13  1
 12 14  1
 12 15  1
 16 15  1
  2 16  1
  9 16  1
  7 17  1
 17 18  2
M  END
> <Name>
Molecule1799

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1817

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
166

> <KregionPAH_Count>
0

> <Molecular_Weight>
248.3175

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
2

> <aldehyde_Count>
2

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1800
  MOLSOFT 08121118112D

 30 32  0  0  0  0  0  0  0  0999 V2000
   -6.2163    5.8807    0.0000 C   0  0  0
   -5.1815    5.2730    0.0000 O   0  0  0
   -3.8757    6.0130    0.0000 C   0  0  0
   -3.8669    7.5130    0.0000 C   0  0  0
   -2.5634    8.2553    0.0000 C   0  0  0
   -1.2688    7.4976    0.0000 C   0  0  0
   -0.2261    8.0914    0.0000 C   0  0  0
   -1.2777    5.9976    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    3.8926   -1.4991    0.0000 S   0  0  0
    3.8934   -2.6991    0.0000 O   0  0  0
    4.9317   -0.8987    0.0000 O   0  0  0
    4.9322   -2.0986    0.0000 O   0  0  0
   -2.5545    9.7561    0.0000 S   0  0  0
   -3.5898   10.3629    0.0000 O   0  0  0
   -1.5116   10.3496    0.0000 O   0  0  0
   -2.5468   10.9560    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  3  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 12 22  1
 17 22  1
 19 23  1
 23 24  2
 23 25  2
 23 26  1
  5 27  1
 27 28  2
 27 29  2
 27 30  1
M  END
> <Name>
Molecule1800

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1818

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2285

> <KregionPAH_Count>
0

> <Molecular_Weight>
452.45823

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1802
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.5181   -2.7200    0.0000 C   0  0  0
   -0.5100   -1.5200    0.0000 C   0  0  0
    0.8200   -0.7500    0.0000 C   0  0  0
    2.2900   -1.2100    0.0000 C   0  0  3
    2.6637   -2.3503    0.0000 O   0  0  0
    3.1800    0.0000    0.0000 C   0  0  3
    3.7552   -1.0532    0.0000 C   0  0  0
    3.9128    1.2943    0.0000 C   0  0  0
    3.3213    2.3384    0.0000 O   0  0  0
    2.2900    1.2500    0.0000 C   0  0  0
    0.8200    0.7900    0.0000 C   0  0  0
   -0.5100    1.5500    0.0000 C   0  0  0
   -0.5081    2.7500    0.0000 O   0  0  0
   -1.8500    0.7900    0.0000 C   0  0  3
   -2.8774    0.1699    0.0000 C   0  0  0
   -1.8176    1.9896    0.0000 O   0  0  0
   -1.8500   -0.7200    0.0000 C   0  0  0
   -2.8300   -1.9100    0.0000 C   0  0  0
   -3.3600   -0.4800    0.0000 C   0  0  0
  1  2  1
  2  3  2
  4  3  1
  4  5  1
  4  6  1
  6  7  1
  6  8  1
  8  9  1
  6 10  1
 10 11  2
  3 11  1
 11 12  1
 12 13  2
 14 12  1
 14 15  1
 14 16  1
 14 17  1
  2 17  1
 17 18  1
 18 19  1
 17 19  1
M  END
> <Name>
Molecule1802

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1820

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4176

> <KregionPAH_Count>
0

> <Molecular_Weight>
264.31689

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1804
  MOLSOFT 08121118112D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -7.2293   -0.1748    0.0000 C   0  0  0
   -6.6296   -1.2142    0.0000 C   0  0  0
   -7.2303   -2.2531    0.0000 O   0  0  0
   -5.1288   -1.2142    0.0000 O   0  0  0
   -4.3776    0.0850    0.0000 C   0  0  0
   -5.5776    0.0856    0.0000 C   0  0  0
   -4.9772    1.1245    0.0000 C   0  0  0
   -2.8792    0.0850    0.0000 C   0  0  3
   -2.0045   -1.1298    0.0000 C   0  0  0
   -0.5831   -0.6682    0.0000 C   0  0  0
    0.7168   -1.4214    0.0000 C   0  0  0
    1.9924   -0.6682    0.0000 C   0  0  0
    3.3044   -1.4214    0.0000 C   0  0  0
    4.6043   -0.6682    0.0000 C   0  0  0
    4.6043    0.8382    0.0000 C   0  0  0
    5.6440    1.4374    0.0000 O   0  0  0
    3.3044    1.5915    0.0000 O   0  0  0
    1.9924    0.8382    0.0000 C   0  0  0
    0.7168    1.5915    0.0000 C   0  0  0
   -0.5831    0.8382    0.0000 C   0  0  0
   -2.0045    1.2999    0.0000 O   0  0  0
    5.9041   -1.4185    0.0000 C   0  0  0
    6.9431   -0.8181    0.0000 C   0  0  0
    6.9436   -2.0180    0.0000 C   0  0  0
    5.9051   -2.9193    0.0000 C   0  0  0
    6.9443   -3.5193    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  5  7  1
  8  5  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 15 17  1
 17 18  1
 12 18  2
 18 19  1
 19 20  2
 10 20  1
 20 21  1
  8 21  1
 14 22  1
 22 23  1
 22 24  1
 22 25  1
 25 26  2
M  END
> <Name>
Molecule1804

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1822

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2578

> <KregionPAH_Count>
0

> <Molecular_Weight>
356.41225

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1807
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.4262   -2.2855    0.0000 O   0  0  0
    4.9397   -1.2009    0.0000 C   0  0  0
    6.4347   -1.0783    0.0000 C   0  0  0
    7.0761    0.2776    0.0000 C   0  0  0
    6.2225    1.5111    0.0000 C   0  0  0
    4.7275    1.3885    0.0000 C   0  0  0
    4.0896    0.0290    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
  8 16  2
M  END
> <Name>
Molecule1807

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1825

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
671

> <KregionPAH_Count>
0

> <Molecular_Weight>
211.21606

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1809
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -2.3440   -4.3479    0.0000 O   0  0  0
    0.0000    3.0008    0.0000 C   0  0  0
    1.2978    3.7529    0.0000 C   0  0  0
    1.2954    5.2529    0.0000 C   0  0  0
   -0.0048    6.0009    0.0000 C   0  0  0
   -0.0041    7.5017    0.0000 N   0  0  0
    1.2955    8.2523    0.0000 C   0  0  0
    2.3347    8.8525    0.0000 O   0  0  0
   -1.3026    5.2488    0.0000 C   0  0  0
   -2.6051    5.9945    0.0000 O   0  0  0
   -3.6425    5.3913    0.0000 C   0  0  0
   -1.3002    3.7488    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
 10 11  2
  5 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  2
 15 19  1
 19 20  1
 20 21  1
 19 22  2
 12 22  1
M  END
> <Name>
Molecule1809

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1827

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1267

> <KregionPAH_Count>
0

> <Molecular_Weight>
296.27748

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1810
  MOLSOFT 08121118112D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 P   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    1.2761   -0.7669    0.0000 O   0  0  0
    1.2770   -1.9669    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 Cl  0  0  0
    3.9031    2.2508    0.0000 C   0  0  0
    4.9431    2.8494    0.0000 Cl  0  0  0
    3.9050    3.4508    0.0000 Cl  0  0  0
    2.8649    2.8526    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  7  3  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  1
  7 13  1
 13 14  1
 13 15  1
 13 16  1
M  END
> <Name>
Molecule1810

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1828

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3658

> <KregionPAH_Count>
0

> <Molecular_Weight>
333.91842

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
7

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1813
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -4.7428   -1.1993    0.0000 Cl  0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 O   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  5 13  1
  8 13  1
  6 14  2
  2 14  1
M  END
> <Name>
Molecule1813

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1831

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3171

> <KregionPAH_Count>
0

> <Molecular_Weight>
202.63638

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1815
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 N   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
  9 11  1
  6 12  1
 12 13  2
 12 14  1
M  CHG  4   9   1  11  -1  12   1  14  -1
M  END
> <Name>
Molecule1815

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1833

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2869

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.13624

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule1816
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.2431   -3.5804    0.0000 C   0  0  0
    1.2857   -2.9865    0.0000 O   0  0  0
    1.2953   -1.4862    0.0000 C   0  0  0
    2.6043   -0.7090    0.0000 C   0  0  0
    4.0359   -1.2135    0.0000 C   0  0  0
    4.9222    0.0000    0.0000 C   0  0  0
    4.0359    1.2135    0.0000 O   0  0  0
    2.6043    0.7226    0.0000 C   0  0  0
    1.2953    1.4998    0.0000 N   0  0  0
    0.0000    0.7226    0.0000 C   0  0  0
   -1.2953    1.4998    0.0000 C   0  0  0
   -1.2919    3.0001    0.0000 O   0  0  0
   -2.3294    3.6032    0.0000 C   0  0  0
   -2.6043    0.7226    0.0000 C   0  0  0
   -4.0359    1.2135    0.0000 O   0  0  0
   -4.9222    0.0000    0.0000 C   0  0  0
   -4.0359   -1.2135    0.0000 O   0  0  0
   -2.6043   -0.7090    0.0000 C   0  0  0
   -1.2953   -1.4862    0.0000 C   0  0  0
    0.0000   -0.7090    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  4  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 11 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 14 18  2
 18 19  1
 19 20  2
  3 20  1
 10 20  1
M  END
> <Name>
Molecule1816

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1834

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1263

> <KregionPAH_Count>
0

> <Molecular_Weight>
273.24084

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1817
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -5.2091    2.9917    0.0000 N   0  3  0
   -6.2512    3.5866    0.0000 O   0  0  0
   -4.1730    3.5971    0.0000 O   0  5  0
   -7.7907   -1.5158    0.0000 N   0  3  0
   -8.8311   -0.9179    0.0000 O   0  0  0
   -7.7886   -2.7158    0.0000 O   0  5  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  2
 13 15  1
 10 16  1
 16 17  2
 16 18  1
  5 19  1
 19 20  2
  2 20  1
M  CHG  4  13   1  15  -1  16   1  18  -1
M  END
> <Name>
Molecule1817

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1835

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1284

> <KregionPAH_Count>
0

> <Molecular_Weight>
275.21696

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule1820
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  9 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule1820

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1839

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3906

> <KregionPAH_Count>
0

> <Molecular_Weight>
196.16012

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1821
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.7393    0.1503    0.0000 O   0  0  0
   11.6999    1.9500    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
M  END
> <Name>
Molecule1821

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1840

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2022

> <KregionPAH_Count>
0

> <Molecular_Weight>
172.2646

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1823
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.3098   -3.5289    0.0000 C   0  0  0
    0.7255   -2.9221    0.0000 O   0  0  0
    0.7168   -1.4214    0.0000 C   0  0  0
    1.9924   -0.6682    0.0000 C   0  0  0
    3.3044   -1.4214    0.0000 O   0  0  0
    4.6043   -0.6682    0.0000 C   0  0  0
    5.6440   -1.2674    0.0000 O   0  0  0
    4.6043    0.8382    0.0000 C   0  0  0
    3.3044    1.5915    0.0000 C   0  0  0
    1.9924    0.8382    0.0000 C   0  0  0
    0.7168    1.5915    0.0000 C   0  0  0
    0.7255    3.0922    0.0000 O   0  0  0
   -0.3098    3.6990    0.0000 C   0  0  0
   -0.5831    0.8382    0.0000 C   0  0  0
   -2.0045    1.2999    0.0000 C   0  0  0
   -2.8792    0.0850    0.0000 C   0  0  0
   -2.0045   -1.1298    0.0000 O   0  0  0
   -0.5831   -0.6682    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
  4 10  1
 10 11  2
 11 12  1
 12 13  1
 11 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  1
  3 18  1
 14 18  2
M  END
> <Name>
Molecule1823

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1842

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
58

> <KregionPAH_Count>
0

> <Molecular_Weight>
246.21549

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1824
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -3.3243    5.8754    0.0000 C   0  0  0
   -2.2878    5.2708    0.0000 N   0  0  0
   -2.2935    3.7700    0.0000 C   0  0  0
   -3.3352    3.1743    0.0000 O   0  0  0
   -0.9971    3.0138    0.0000 O   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    3.1658    1.0705    0.0000 C   0  0  0
    3.1810   -1.0255    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 12 14  1
 12 15  1
 15 16  1
  6 16  1
 10 16  2
M  END
> <Name>
Molecule1824

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1843

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2413

> <KregionPAH_Count>
0

> <Molecular_Weight>
221.2524

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1826
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  7  9  2
  2  9  1
  9 10  1
M  END
> <Name>
Molecule1826

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1846

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3756

> <KregionPAH_Count>
0

> <Molecular_Weight>
196.46166

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1827
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
    0.0882   -4.4161    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  2
  2 19  1
 19 20  1
 11 20  1
 20 21  2
  4 21  1
  8 21  1
M  END
> <Name>
Molecule1827

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1847

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3950

> <KregionPAH_Count>
0

> <Molecular_Weight>
266.33585

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1829
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 Cl  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
M  END
> <Name>
Molecule1829

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1849

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1015

> <KregionPAH_Count>
0

> <Molecular_Weight>
163.60363

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1830
  MOLSOFT 08121118112D

 32 34  0  0  0  0  0  0  0  0999 V2000
   -6.5120    9.4483    0.0000 O   0  0  0
   -6.5096    8.2483    0.0000 C   0  0  0
   -5.2087    7.4998    0.0000 C   0  0  0
   -5.2057    5.9989    0.0000 N   0  0  0
   -3.9048    5.2504    0.0000 C   0  0  0
   -3.9017    3.7496    0.0000 C   0  0  0
   -2.6009    3.0010    0.0000 N   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.6009   -3.0010    0.0000 N   0  0  0
   -3.9017   -3.7496    0.0000 C   0  0  0
   -3.9048   -5.2504    0.0000 C   0  0  0
   -5.2057   -5.9989    0.0000 N   0  0  0
   -5.2087   -7.4998    0.0000 C   0  0  0
   -6.5096   -8.2483    0.0000 C   0  0  0
   -6.5120   -9.4483    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    2.6015    2.7002    0.0000 O   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 11 19  1
 19 20  1
 20 21  2
 20 22  1
 22 23  2
 23 24  1
 23 25  1
 25 26  2
 26 27  1
 27 28  1
 27 29  2
 22 29  1
 29 30  1
 30 31  2
 30 32  1
  8 32  1
 19 32  2
M  END
> <Name>
Molecule1830

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1850

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1202

> <KregionPAH_Count>
0

> <Molecular_Weight>
444.48091

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1832
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -3.5737   -3.3991    0.0000 C   0  0  0
   -2.5225   -2.8202    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -4.7428   -1.1993    0.0000 O   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 O   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  3
    1.1708   -2.0228    0.0000 C   0  0  0
    1.1661   -3.2228    0.0000 C   0  0  0
    3.7709   -2.0306    0.0000 C   0  0  0
    5.0733   -1.2849    0.0000 C   0  0  0
    6.1107   -1.8879    0.0000 O   0  0  0
    5.0772   -0.0849    0.0000 O   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  4  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 13 12  1
 13 14  1
 14 15  1
 13 16  1
 16 17  1
 17 18  2
 17 19  1
 13 20  1
  9 20  2
 20 21  1
 21 22  1
  3 22  1
  8 22  2
M  END
> <Name>
Molecule1832

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1852

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1107

> <KregionPAH_Count>
0

> <Molecular_Weight>
303.35294

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1833
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
    2.2604    4.6358    0.0000 C   0  0  0
    3.3007    4.0378    0.0000 C   0  0  0
    4.3386    4.6401    0.0000 O   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    0.8030   -0.3650    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -5.2209   -2.4390    0.0000 O   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3
   -1.6930    0.8167    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    2.0413    2.9885    0.0000 C   0  0  0
  1  2  1
  2  3  2
  4  2  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 13 15  1
 15 16  1
 17 16  1
 17 11  1
 17 18  1
 17 19  1
  8 19  1
 19 20  1
 20 21  1
 22 21  1
  4 22  1
  7 22  1
 22 23  1
M  END
> <Name>
Molecule1833

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1853

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4117

> <KregionPAH_Count>
0

> <Molecular_Weight>
314.46169

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
2

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1834
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0031   -3.0008    0.0000 N   0  3  0
    1.0432   -3.5993    0.0000 O   0  0  0
   -1.0351   -3.6026    0.0000 O   0  5  0
   -2.5973    1.5031    0.0000 N   0  3  0
   -2.5956    2.7031    0.0000 O   0  0  0
   -3.6375    0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
  8  9  1
  9 10  2
  9 11  1
  5 12  1
 12 13  2
 12 14  1
M  CHG  4   9   1  11  -1  12   1  14  -1
M  END
> <Name>
Molecule1834

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1854

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1098

> <KregionPAH_Count>
0

> <Molecular_Weight>
196.16012

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule1836
  MOLSOFT 08121118112D

 17 20  0  0  0  0  0  0  0  0999 V2000
    3.9021    2.5316    0.0000 N   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  0
   -3.6811    0.3133    0.0000 C   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    1.1095   -0.5221    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  2 16  1
 15 17  1
  4 17  2
 11 17  1
M  END
> <Name>
Molecule1836

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1857

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1947

> <KregionPAH_Count>
0

> <Molecular_Weight>
217.26524

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1837
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.8574   -1.6113    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -1.0666   -3.0480    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 N   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  2
  4 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  2 20  1
 15 20  1
M  END
> <Name>
Molecule1837

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1858

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3542

> <KregionPAH_Count>
0

> <Molecular_Weight>
257.3291

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1838
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 Br  0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 Br  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  4  9  1
M  END
> <Name>
Molecule1838

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1859

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
632

> <KregionPAH_Count>
0

> <Molecular_Weight>
257.86487

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1839
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 S   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -2.3548    0.7651    0.0000 S   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  2  7  1
M  END
> <Name>
Molecule1839

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1860

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3940

> <KregionPAH_Count>
0

> <Molecular_Weight>
133.19201

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1840
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.2253   -8.1139    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    4.1470   -8.1099    0.0000 C   0  0  0
    5.1850   -8.7117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 O   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    2.8509   -5.8560    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.8983   -0.7549    0.0000 C   0  0  0
    4.9386   -0.1567    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  3
 10 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
M  END
> <Name>
Molecule1840

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1861

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3076

> <KregionPAH_Count>
0

> <Molecular_Weight>
246.26186

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1845
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.5073   -2.0937    0.0000 Cl  0  0  0
    2.3100   -0.9100    0.0000 C   0  0  0
    2.6900   -0.2700    0.0000 C   0  0  0
    3.8900   -0.2700    0.0000 Cl  0  0  0
    1.2100    0.5700    0.0000 C   0  0  3
    2.4060    0.6683    0.0000 Cl  0  0  0
   -0.5300    0.0000    0.0000 C   0  0  3
   -1.5200    0.5700    0.0000 C   0  0  0
   -3.0700    0.5700    0.0000 O   0  0  0
   -4.0000   -0.4300    0.0000 S   0  0  0
   -5.2000   -0.4300    0.0000 O   0  0  0
   -3.1500   -1.4900    0.0000 O   0  0  0
   -1.6300   -1.4900    0.0000 C   0  0  0
   -0.9400   -0.8200    0.0000 C   0  0  3
    0.8000    0.0000    0.0000 C   0  0  3
    0.9178   -1.1942    0.0000 Cl  0  0  0
    0.9700    2.0400    0.0000 C   0  0  0
    2.0416    2.5801    0.0000 Cl  0  0  0
   -0.0391    2.6894    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  5  3  1
  5  6  1
  5  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  1
 14 13  1
  7 14  1
 14 15  1
 15  2  1
 15 16  1
 15 17  1
  5 17  1
 17 18  1
 17 19  1
M  END
> <Name>
Molecule1845

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1866

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
985

> <KregionPAH_Count>
0

> <Molecular_Weight>
406.92513

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
15

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1846
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  7  9  2
  2  9  1
M  END
> <Name>
Molecule1846

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1867

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2928

> <KregionPAH_Count>
0

> <Molecular_Weight>
181.44702

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1847
  MOLSOFT 08121118112D

 46 51  0  0  0  0  0  0  0  0999 V2000
    4.3122    3.0925    0.0000 C   0  0  0
    3.2722    2.4940    0.0000 O   0  0  0
    3.2691    0.9935    0.0000 C   0  0  0
    4.5671    0.2243    0.0000 C   0  0  0
    4.5671   -1.2660    0.0000 C   0  0  0
    3.2691   -2.0191    0.0000 C   0  0  0
    1.9711   -1.2660    0.0000 C   0  0  0
    0.6891   -2.0191    0.0000 C   0  0  0
    0.6923   -3.2191    0.0000 O   0  0  0
   -0.6089   -1.2660    0.0000 C   0  0  0
   -1.9070   -2.0191    0.0000 C   0  0  0
   -1.9070   -3.2191    0.0000 O   0  0  0
   -3.2050   -1.2660    0.0000 C   0  0  0
   -4.5030   -2.0191    0.0000 C   0  0  0
   -5.8010   -1.2660    0.0000 C   0  0  3
   -6.8245   -0.6395    0.0000 O   0  0  0
   -5.8010    0.2243    0.0000 C   0  0  0
   -4.5030    0.9935    0.0000 C   0  0  3
   -4.5061    2.4940    0.0000 O   0  0  0
   -5.8069    3.2426    0.0000 C   0  0  3
   -5.8122    4.7426    0.0000 C   0  0  0
   -7.1138    5.4881    0.0000 C   0  0  3
   -8.4102    4.7336    0.0000 C   0  0  3
   -9.4515    5.3300    0.0000 O   0  0  0
   -8.4050    3.2336    0.0000 C   0  0  3
   -9.4422    2.6300    0.0000 C   0  0  0
   -7.1034    2.4881    0.0000 O   0  0  0
   -7.1190    6.9888    0.0000 N   0  0  0
   -8.4218    7.7324    0.0000 C   0  0  0
   -8.4294    9.2324    0.0000 C   0  0  0
   -7.1341    9.9889    0.0000 O   0  0  0
   -5.8313    9.2455    0.0000 C   0  0  0
   -5.8238    7.7455    0.0000 C   0  0  3
   -4.5202    7.0017    0.0000 C   0  0  0
   -3.4779    6.4070    0.0000 N   0  0  0
   -3.2050    0.2243    0.0000 C   0  0  0
   -1.9070    0.9935    0.0000 C   0  0  0
   -1.9070    2.1935    0.0000 O   0  0  0
   -0.6089    0.2243    0.0000 C   0  0  0
    0.6891    0.9935    0.0000 C   0  0  0
    0.6923    2.1935    0.0000 O   0  0  0
    1.9711    0.2243    0.0000 C   0  0  0
   -5.7660   -2.7459    0.0000 C   0  0  0
   -6.8060   -3.3447    0.0000 O   0  0  0
   -4.4674   -3.4983    0.0000 C   0  0  0
   -4.4684   -4.6983    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  1
 15 14  1
 15 16  1
 15 17  1
 18 17  1
 18 19  1
 20 19  1
 20 21  1
 22 21  1
 22 23  1
 23 24  1
 23 25  1
 25 26  1
 25 27  1
 20 27  1
 22 28  1
 28 29  1
 29 30  1
 30 31  1
 31 32  1
 33 32  1
 33 28  1
 33 34  1
 34 35  3
 18 36  1
 13 36  2
 36 37  1
 37 38  1
 37 39  2
 10 39  1
 39 40  1
 40 41  2
 40 42  1
  3 42  1
  7 42  2
 15 43  1
 43 44  2
 43 45  1
 45 46  1
M  END
> <Name>
Molecule1847

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1868

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2108

> <KregionPAH_Count>
0

> <Molecular_Weight>
638.61856

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1850
  MOLSOFT 08121118112D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -7.5269    5.8600    0.0000 C   0  0  0
   -6.4889    5.2579    0.0000 C   0  0  0
   -6.4910    3.7571    0.0000 C   0  0  0
   -5.1928    3.0040    0.0000 C   0  0  0
   -5.1950    1.5032    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    4.9360   -1.3500    0.0000 Cl  0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0058    3.0010    0.0000 N   0  0  0
   -1.2905    3.7573    0.0000 C   0  0  0
   -1.2846    5.2581    0.0000 C   0  0  0
   -2.5809    6.0145    0.0000 C   0  0  0
   -2.5750    7.5153    0.0000 N   0  0  0
   -3.8713    8.2716    0.0000 C   0  0  0
   -3.8655    9.7724    0.0000 C   0  0  0
   -4.9019   10.3772    0.0000 Cl  0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 13 15  2
 15 16  1
 16 17  2
 11 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  1
 23 24  1
 24 25  1
 25 26  1
 18 27  2
  9 27  1
 27 28  1
  6 28  2
M  END
> <Name>
Molecule1850

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1871

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2484

> <KregionPAH_Count>
0

> <Molecular_Weight>
421.36333

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1852
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  1
  8 10  2
  2 10  1
 10 11  1
M  END
> <Name>
Molecule1852

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1873

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
300

> <KregionPAH_Count>
0

> <Molecular_Weight>
231.89148

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1853
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.6288    3.1588    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0
   -2.5824    4.9544    0.0000 O   0  0  0
   -1.2907    2.9981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  5 14  1
  9 14  1
M  END
> <Name>
Molecule1853

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1874

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
353

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.19466

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1855
  MOLSOFT 08121118112D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 O   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   14.2999    1.9500    0.0000 O   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.6393    0.5997    0.0000 C   0  0  0
   15.5999   -1.2000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  2
 14 16  1
M  END
> <Name>
Molecule1855

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1876

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3270

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.35504

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1856
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
M  END
> <Name>
Molecule1856

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1877

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3015

> <KregionPAH_Count>
0

> <Molecular_Weight>
148.15862

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1857
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  7 12  1
 12 13  2
 13 14  1
 13 15  1
  5 15  1
 15 16  2
  2 16  1
M  END
> <Name>
Molecule1857

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1878

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1216

> <KregionPAH_Count>
0

> <Molecular_Weight>
206.28235

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1858
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.9991    2.7132    0.0000 N   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.1852   -2.6281    0.0000 C   0  0  3
    1.4028   -3.8873    0.0000 C   0  0  0
    2.3840   -5.0218    0.0000 C   0  0  3
    2.1111   -6.1904    0.0000 O   0  0  0
    3.7662   -4.4393    0.0000 C   0  0  3
    5.0501   -5.2115    0.0000 C   0  0  0
    6.1003   -4.6309    0.0000 O   0  0  0
    3.6393   -2.9446    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
  6 10  1
 11 10  1
 11 12  1
 13 12  1
 13 14  1
 13 15  1
 15 16  1
 16 17  1
 15 18  1
 11 18  1
M  END
> <Name>
Molecule1858

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1879

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4152

> <KregionPAH_Count>
0

> <Molecular_Weight>
251.24192

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1860
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -2.5978    2.7002    0.0000 Cl  0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
  2 15  1
  6 15  1
M  END
> <Name>
Molecule1860

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1881

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
57

> <KregionPAH_Count>
0

> <Molecular_Weight>
212.67426

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1861
  MOLSOFT 08121118112D

 19 23  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0
   -5.4451   -1.0098    0.0000 S   0  0  0
   -6.1951    0.2893    0.0000 C   0  0  0
   -7.6175    0.9730    0.0000 C   0  0  0
   -7.8789    2.4500    0.0000 C   0  0  0
   -6.7304    3.4149    0.0000 C   0  0  0
   -5.1962    3.0000    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -5.1962    1.5000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  4 17  1
 17 18  1
  8 18  1
 18 19  2
 10 19  1
 14 19  1
M  END
> <Name>
Molecule1861

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1882

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3569

> <KregionPAH_Count>
0

> <Molecular_Weight>
258.337

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
3

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1862
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -6.1357    0.4841    0.0000 C   0  0  0
   -5.7998    1.6362    0.0000 C   0  0  0
   -6.6298    2.5028    0.0000 O   0  0  0
   -4.3418    1.9923    0.0000 N   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.9834   -0.8405    0.0000 O   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  5 19  1
 19 20  1
  8 20  1
 20 21  2
 11 21  1
 16 21  1
M  END
> <Name>
Molecule1862

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1883

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2357

> <KregionPAH_Count>
0

> <Molecular_Weight>
275.30131

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1866
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.8509   -5.8560    0.0000 Cl  0  0  0
    3.8912   -5.2578    0.0000 C   0  0  3
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    5.1895   -7.5109    0.0000 C   0  0  0
    6.4885   -8.2610    0.0000 C   0  0  0
    7.7875   -7.5110    0.0000 C   0  0  0
    7.7876   -6.0110    0.0000 C   0  0  0
    6.4885   -5.2610    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
  2 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
M  END
> <Name>
Molecule1866

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1887

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
247

> <KregionPAH_Count>
0

> <Molecular_Weight>
259.73076

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1867
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    5.2000   -1.2000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  4  6  1
  6  7  1
  6  8  1
  8  9  1
  8 10  1
 10 11  2
M  END
> <Name>
Molecule1867

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1888

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2156

> <KregionPAH_Count>
0

> <Molecular_Weight>
163.17172

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1868
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 Cl  0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -4.9360   -1.3500    0.0000 Cl  0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 Cl  0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 Cl  0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    4.9360   -1.3500    0.0000 Cl  0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 Cl  0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    2.6015    2.7002    0.0000 Cl  0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -2.5978    2.7002    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  1
 12 14  2
 14 15  1
 14 16  1
 16 17  1
 16 18  2
  9 18  1
 18 19  1
 19 20  1
  7 20  1
 20 21  2
  2 21  1
 21 22  1
M  END
> <Name>
Molecule1868

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1889

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1270

> <KregionPAH_Count>
0

> <Molecular_Weight>
459.75119

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1869
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.9313   -0.7443    0.0000 O   0  0  0
    6.4430   -1.8405    0.0000 C   0  0  0
    4.9531   -1.9978    0.0000 C   0  0  3
    3.9511   -0.8815    0.0000 O   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  3
    2.7343   -2.9815    0.0000 C   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  3
    4.6873   -4.3927    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0031    3.0008    0.0000 C   0  0  0
    1.0432    3.5994    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  5  4  1
  5  6  1
  7  6  1
  3  7  1
  7  8  1
  5  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 11 14  1
 14 15  2
 14 16  1
 16 17  1
  9 17  1
 17 18  2
M  END
> <Name>
Molecule1869

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1890

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4261

> <KregionPAH_Count>
0

> <Molecular_Weight>
256.21207

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1873
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -2.5030   -2.5190    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 N   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  7 12  1
 12 13  2
 13 14  1
  2 14  2
  6 14  1
M  END
> <Name>
Molecule1873

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1894

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
63

> <KregionPAH_Count>
0

> <Molecular_Weight>
182.2212

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1876
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -3.9072    2.7019    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    3.6321    1.3486    0.0000 O   0  0  0
    1.2964    1.4973    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
    1.2995   -2.9981    0.0000 C   0  0  0
    2.3396   -3.5967    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  9 11  1
 11 12  1
  6 12  1
 12 13  2
  3 13  1
  7 14  1
 14 15  1
M  END
> <Name>
Molecule1876

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1897

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2227

> <KregionPAH_Count>
0

> <Molecular_Weight>
269.09136

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1877
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 N   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    4.9360   -1.3500    0.0000 N   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
  9 11  2
 11 12  1
 12 13  2
  7 13  1
 13 14  1
 14 15  2
  5 15  1
 15 16  1
  2 16  2
M  END
> <Name>
Molecule1877

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1898

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
590

> <KregionPAH_Count>
0

> <Molecular_Weight>
210.2346

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1880
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  3  9  1
M  END
> <Name>
Molecule1880

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1901

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
270

> <KregionPAH_Count>
0

> <Molecular_Weight>
124.13722

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1881
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -5.0705    0.3857    0.0000 C   0  0  0
   -3.8948    0.6257    0.0000 N   0  0  0
   -3.2691    1.9709    0.0000 C   0  0  0
   -1.7832    1.7988    0.0000 C   0  0  0
   -1.4860    0.3910    0.0000 C   0  0  0
   -2.7999   -0.3598    0.0000 C   0  0  0
   -2.7999   -1.8770    0.0000 C   0  0  0
   -1.4860   -2.6434    0.0000 C   0  0  0
   -0.1877   -1.8770    0.0000 C   0  0  0
    1.0949   -2.6434    0.0000 C   0  0  0
    2.4088   -1.8770    0.0000 C   0  0  0
    2.4088   -0.3598    0.0000 C   0  0  0
    3.7071    0.3910    0.0000 C   0  0  0
    3.7071    1.8770    0.0000 C   0  0  0
    2.3775    2.6434    0.0000 C   0  0  0
    2.3681    3.8434    0.0000 O   0  0  0
    1.0949    1.8770    0.0000 C   0  0  0
    1.0949    0.3910    0.0000 C   0  0  0
   -0.1877   -0.3598    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  2  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 15 17  2
 17 18  1
 12 18  1
 18 19  2
  5 19  1
  9 19  1
M  END
> <Name>
Molecule1881

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1902

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2942

> <KregionPAH_Count>
1

> <Molecular_Weight>
249.3071

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1882
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    3.9217   -1.7533    0.0000 O   0  5  0
    3.7550   -0.5649    0.0000 N   0  3  0
    4.7011    0.1733    0.0000 O   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  1
 11 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  4 21  1
 21 22  1
  7 22  1
 22 23  2
 10 23  1
 18 23  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1882

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1903

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2276

> <KregionPAH_Count>
0

> <Molecular_Weight>
299.32272

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1883
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    6.5000    1.9500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
M  END
> <Name>
Molecule1883

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1904

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
864

> <KregionPAH_Count>
0

> <Molecular_Weight>
133.18879

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1884
  MOLSOFT 08121118112D

  9 10  0  0  0  0  0  0  0  0999 V2000
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  4  8  1
  8  9  2
  1  9  1
M  END
> <Name>
Molecule1884

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1905

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1644

> <KregionPAH_Count>
0

> <Molecular_Weight>
118.13594

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1886
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 P   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
    1.2761   -0.7669    0.0000 S   0  0  0
    1.2770   -1.9669    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  3  7  1
  7  8  1
M  END
> <Name>
Molecule1886

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1907

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1137

> <KregionPAH_Count>
0

> <Molecular_Weight>
156.14052

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1889
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  3  0
    6.2394    0.5997    0.0000 O   0  0  0
    5.2000   -1.2000    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
M  CHG  2   5   1   7  -1
M  END
> <Name>
Molecule1889

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1910

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2214

> <KregionPAH_Count>
0

> <Molecular_Weight>
103.11975

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1890
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5989    1.5003    0.0000 C   0  0  0
   -3.8987    2.2073    0.0000 C   0  0  0
   -3.9004    3.7073    0.0000 C   0  0  0
   -2.6022    4.4587    0.0000 C   0  0  0
   -1.3023    3.7102    0.0000 C   0  0  0
   -1.3006    2.2102    0.0000 C   0  0  0
   -3.8974    0.7469    0.0000 C   0  0  0
   -3.8943   -0.7531    0.0000 C   0  0  0
   -5.1918   -1.5058    0.0000 C   0  0  0
   -6.4924   -0.7585    0.0000 C   0  0  0
   -7.5303   -1.3607    0.0000 O   0  0  0
   -6.4955    0.7415    0.0000 C   0  0  0
   -5.1980    1.4942    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
  8 13  1
  8 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  2
 14 20  1
M  END
> <Name>
Molecule1890

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1911

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3291

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.3502

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1891
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.9863   -7.1749    0.0000 C   0  0  0
    1.2830   -6.2026    0.0000 C   0  0  0
    1.8954   -4.8324    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 P   0  0  0
   -0.1779   -3.7398    0.0000 S   0  0  0
    0.3890   -5.0121    0.0000 O   0  0  0
   -1.1040   -5.1652    0.0000 C   0  0  0
   -1.5956   -6.2599    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 N   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 Cl  0  0  0
   -1.2135    0.3943    0.0000 N   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
   -2.6394    0.8543    0.0000 C   0  0  0
   -3.5300    0.0501    0.0000 C   0  0  0
   -2.8910    2.0276    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  4  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  1
 10 15  2
 14 16  1
 16 17  1
 16 18  1
M  END
> <Name>
Molecule1891

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1912

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
696

> <KregionPAH_Count>
0

> <Molecular_Weight>
313.74134

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1892
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.2387    0.8917    0.0000 O   0  0  0
   -5.2024    2.6932    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  8 10  1
  5 11  1
 11 12  2
  2 12  1
M  END
> <Name>
Molecule1892

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1913

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2454

> <KregionPAH_Count>
0

> <Molecular_Weight>
163.17326

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1893
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 F   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  5  8  1
  8  9  2
  2  9  1
M  END
> <Name>
Molecule1893

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1914

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4247

> <KregionPAH_Count>
0

> <Molecular_Weight>
144.57394

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1894
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  7  9  2
  2  9  1
M  END
> <Name>
Molecule1894

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1915

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3765

> <KregionPAH_Count>
0

> <Molecular_Weight>
120.19158

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1895
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
M  END
> <Name>
Molecule1895

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1916

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1611

> <KregionPAH_Count>
0

> <Molecular_Weight>
104.10452

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1897
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  3
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  2 10  1
 10 11  2
 10 12  1
M  END
> <Name>
Molecule1897

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1918

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4133

> <KregionPAH_Count>
0

> <Molecular_Weight>
165.18914

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1898
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -6.2395    3.5946    0.0000 N   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -6.2352    0.8946    0.0000 N   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  5  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  1
 14 16  2
  9 16  1
M  END
> <Name>
Molecule1898

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1919

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1839

> <KregionPAH_Count>
0

> <Molecular_Weight>
214.26636

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
4

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1900
  MOLSOFT 08121118112D

 29 32  0  0  0  0  0  0  0  0999 V2000
  -14.0387    1.3277    0.0000 C   0  0  0
  -12.9978    0.7306    0.0000 O   0  0  0
  -11.6996    1.4837    0.0000 C   0  0  0
  -11.7059    2.9837    0.0000 C   0  0  0
  -10.4100    3.7391    0.0000 C   0  0  0
   -9.1077    2.9946    0.0000 C   0  0  0
   -9.1016    1.4945    0.0000 C   0  0  0
  -10.3975    0.7391    0.0000 C   0  0  0
  -10.3881   -0.7617    0.0000 O   0  0  0
   -9.3456   -1.3558    0.0000 C   0  0  0
   -7.8096    3.7478    0.0000 C   0  0  0
   -7.8125    4.9478    0.0000 O   0  0  0
   -6.5078    3.0010    0.0000 N   0  0  0
   -5.2092    3.7519    0.0000 C   0  0  0
   -3.9097    3.0028    0.0000 C   0  0  0
   -3.9086    1.5029    0.0000 N   0  0  0
   -5.2071    0.7519    0.0000 C   0  0  0
   -6.5067    1.5010    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 O   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  1
  6 11  1
 11 12  2
 11 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 13 18  1
 16 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  1
 24 25  2
 24 26  1
 26 27  1
 27 28  1
 22 28  1
 28 29  2
 19 29  1
M  END
> <Name>
Molecule1900

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1921

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2879

> <KregionPAH_Count>
0

> <Molecular_Weight>
395.4516

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1901
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
M  END
> <Name>
Molecule1901

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1922

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4155

> <KregionPAH_Count>
0

> <Molecular_Weight>
116.15827

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1902
  MOLSOFT 08121118112D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.2604    4.6358    0.0000 C   0  0  0
    3.3007    4.0378    0.0000 C   0  0  3
    4.5988    4.7911    0.0000 C   0  0  0
    4.5964    6.2919    0.0000 C   0  0  0
    5.8945    7.0453    0.0000 C   0  0  0
    5.8925    8.2453    0.0000 O   0  0  0
    6.9348    6.4473    0.0000 O   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    0.8030   -0.3650    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  3
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  3
   -5.2209   -2.4390    0.0000 O   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3
   -1.6930    0.8167    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    0.8068    3.7185    0.0000 O   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    2.0413    2.9885    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  2  8  1
  8  9  1
  9 10  1
 11 10  1
 11 12  1
 12 13  1
 13 14  1
 15 14  1
 15 16  1
 17 16  1
 17 18  1
 17 19  1
 19 20  1
 21 20  1
 15 21  1
 21 22  1
 21 23  1
 12 23  1
 23 24  1
 24 25  1
 25 26  2
 27 25  1
  8 27  1
 11 27  1
 27 28  1
M  END
> <Name>
Molecule1902

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1923

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2591

> <KregionPAH_Count>
0

> <Molecular_Weight>
390.55612

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
3

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1903
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -3.8405    2.1853    0.0000 O   0  5  0
   -3.8385    0.9853    0.0000 N   0  3  0
   -4.8770    0.3840    0.0000 O   0  0  0
   -2.5371    0.2373    0.0000 C   0  0  0
   -2.5371   -1.2229    0.0000 C   0  0  0
   -1.2594   -1.9530    0.0000 C   0  0  0
    0.0000   -1.2229    0.0000 C   0  0  0
    1.2777   -1.9530    0.0000 C   0  0  0
    2.5553   -1.2229    0.0000 C   0  0  0
    2.5553    0.2373    0.0000 C   0  0  0
    1.2777    0.9674    0.0000 C   0  0  0
    0.8944    2.4276    0.0000 C   0  0  0
   -0.9674    2.4458    0.0000 C   0  0  0
   -1.2594    0.9674    0.0000 C   0  0  0
    0.0000    0.2373    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  4 14  1
 14 15  2
  7 15  1
 11 15  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1903

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1924

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1929

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.18948

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1904
  MOLSOFT 08121118112D

 15 14  0  0  0  0  0  0  0  0999 V2000
    6.5000    1.9500    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    5.4608    1.3502    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   10.3999   -1.2000    0.0000 O   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.7393    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  2 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  2
M  END
> <Name>
Molecule1904

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1925

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1887

> <KregionPAH_Count>
0

> <Molecular_Weight>
212.24234

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1905
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -5.2243   -2.3291    0.0000 O   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -2.5134   -2.7038    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  8 17  1
 12 17  1
  9 18  2
  5 18  1
 18 19  1
  2 19  1
 19 20  2
M  END
> <Name>
Molecule1905

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1926

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2527

> <KregionPAH_Count>
0

> <Molecular_Weight>
258.27079

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1907
  MOLSOFT 08121118112D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -6.1855   12.1770    0.0000 C   0  0  0
   -5.1428   12.7709    0.0000 C   0  0  0
   -5.1339   14.2709    0.0000 C   0  0  0
   -3.8305   15.0132    0.0000 C   0  0  0
   -2.5359   14.2555    0.0000 C   0  0  0
   -2.5447   12.7556    0.0000 C   0  0  0
   -3.8482   12.0131    0.0000 C   0  0  0
   -3.8540   10.5123    0.0000 N   0  0  0
   -2.5576    9.7561    0.0000 N   0  0  0
   -2.5634    8.2553    0.0000 C   0  0  0
   -1.2688    7.4976    0.0000 C   0  0  0
   -1.2777    5.9976    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -3.8757    6.0130    0.0000 C   0  0  0
   -4.9185    5.4192    0.0000 C   0  0  0
   -3.8669    7.5130    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 16 26  1
 21 26  1
 13 27  1
 27 28  1
 27 29  2
 10 29  1
M  END
> <Name>
Molecule1907

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1928

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2756

> <KregionPAH_Count>
0

> <Molecular_Weight>
380.44179

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
2

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1908
  MOLSOFT 08121118112D

 31 34  0  0  0  0  0  0  0  0999 V2000
   12.2260   -9.0958    0.0000 C   0  0  0
   11.6476   -8.0975    0.0000 O   0  0  0
   12.3665   -6.8462    0.0000 C   0  0  0
   13.8087   -6.8461    0.0000 C   0  0  0
   14.5297   -5.5970    0.0000 C   0  0  0
   15.9727   -5.5939    0.0000 N   0  0  0
   16.6923   -4.3432    0.0000 S   0  0  0
   17.8461   -4.3407    0.0000 O   0  0  0
   16.1136   -3.3450    0.0000 O   0  0  0
   17.2673   -3.3429    0.0000 C   0  0  0
   13.8085   -4.3481    0.0000 C   0  0  0
   12.3663   -4.3482    0.0000 C   0  0  0
   11.6452   -5.5973    0.0000 C   0  0  0
   10.2021   -5.5945    0.0000 N   0  0  0
    9.4823   -4.3439    0.0000 C   0  0  0
    8.0402   -4.3303    0.0000 C   0  0  0
    7.3076   -5.5726    0.0000 C   0  0  0
    5.8654   -5.5590    0.0000 C   0  0  0
    5.1559   -4.3032    0.0000 C   0  0  0
    5.8885   -3.0609    0.0000 C   0  0  0
    7.3306   -3.0745    0.0000 C   0  0  0
    8.0632   -1.8322    0.0000 N   0  0  0
    9.4900   -1.8545    0.0000 C   0  0  0
   10.2379   -0.6035    0.0000 C   0  0  0
   11.6801   -0.6171    0.0000 C   0  0  0
   12.3896   -1.8729    0.0000 C   0  0  0
   11.6569   -3.1152    0.0000 C   0  0  0
   10.1995   -3.1103    0.0000 C   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  2
  7 10  1
  5 11  2
 11 12  1
 12 13  2
  3 13  1
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 16 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 15 28  1
 23 28  1
 25 30  1
 29 30  2
 29 31  2
M  CHG  2  29   1  31  -1
M  END
> <Name>
Molecule1908

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
1

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1929

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3543

> <KregionPAH_Count>
0

> <Molecular_Weight>
434.47102

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1914
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
M  END
> <Name>
Molecule1914

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1935

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1789

> <KregionPAH_Count>
0

> <Molecular_Weight>
108.14112

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1921
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
  9 11  1
  6 12  1
 12 13  2
 12 14  1
M  CHG  4   9   1  11  -1  12   1  14  -1
M  END
> <Name>
Molecule1921

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1942

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1008

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.13294

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule1922
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -4.9506    0.8952    0.0000 C   0  0  0
   -3.9122    1.4966    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    3.6321    1.3486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2928    2.6973    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
  6 12  1
 12 13  1
  3 13  2
 13 14  1
M  END
> <Name>
Molecule1922

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
1

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1943

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3063

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.24102

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1924
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.9000    1.9500    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  2  7  1
  7  8  2
  7  9  1
M  END
> <Name>
Molecule1924

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1945

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
206

> <KregionPAH_Count>
0

> <Molecular_Weight>
134.08743

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1927
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    1.1273    5.0020    0.0000 C   0  0  0
    0.1046    4.3742    0.0000 O   0  0  0
    0.1437    2.8738    0.0000 C   0  0  0
    1.4657    2.1266    0.0000 C   0  0  0
    1.4657    0.6322    0.0000 C   0  0  0
    2.7876    0.0000    0.0000 C   0  0  0
    2.8164   -1.5806    0.0000 C   0  0  0
    1.4657   -2.3278    0.0000 N   0  0  0
    0.1437   -1.5806    0.0000 C   0  0  0
   -1.0921   -2.3278    0.0000 C   0  0  0
   -1.0744   -3.5277    0.0000 O   0  0  0
   -2.4140   -1.5806    0.0000 C   0  0  0
   -3.7072   -2.3278    0.0000 C   0  0  0
   -5.0292   -1.5806    0.0000 C   0  0  0
   -5.0292    0.0000    0.0000 C   0  0  0
   -3.7072    0.6322    0.0000 C   0  0  0
   -2.4140    0.0000    0.0000 C   0  0  0
   -1.0921    0.6322    0.0000 C   0  0  0
   -1.0921    2.1266    0.0000 C   0  0  0
   -2.3912    2.8792    0.0000 O   0  0  0
   -2.3900    4.0792    0.0000 C   0  0  0
    0.1437    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  2
  3 19  1
 19 20  1
 20 21  1
 18 22  1
  5 22  1
  9 22  2
M  END
> <Name>
Molecule1927

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1948

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3242

> <KregionPAH_Count>
0

> <Molecular_Weight>
291.30071

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1928
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -2.5824    4.9544    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  4 13  1
  8 13  1
M  END
> <Name>
Molecule1928

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1949

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2095

> <KregionPAH_Count>
0

> <Molecular_Weight>
173.21114

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1929
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    5.1876   -6.0124    0.0000 C   0  0  0
    5.1824   -7.5124    0.0000 C   0  0  0
    3.8808   -8.2579    0.0000 C   0  0  0
    2.5844   -7.5034    0.0000 C   0  0  0
    2.5895   -6.0034    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  2 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
M  END
> <Name>
Molecule1929

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1950

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1920

> <KregionPAH_Count>
0

> <Molecular_Weight>
208.25518

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1930
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
M  END
> <Name>
Molecule1930

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1951

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1721

> <KregionPAH_Count>
0

> <Molecular_Weight>
122.55018

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1932
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  7  8  1
  7  9  1
  2  9  1
  9 10  2
M  END
> <Name>
Molecule1932

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1953

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
678

> <KregionPAH_Count>
0

> <Molecular_Weight>
136.14792

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1933
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 Cl  0  0  0
    3.9031    2.2508    0.0000 C   0  0  0
    5.2039    2.9994    0.0000 C   0  0  0
    5.2063    4.1994    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  4  8  1
  8  9  1
  9 10  1
M  END
> <Name>
Molecule1933

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1954

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1260

> <KregionPAH_Count>
0

> <Molecular_Weight>
204.52518

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
3

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1934
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -6.0400    0.9791    0.0000 O   0  5  0
   -4.9998    1.5775    0.0000 N   0  3  0
   -4.9984    2.7775    0.0000 O   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
  7 15  1
 15 16  2
  4 16  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1934

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1955

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3766

> <KregionPAH_Count>
0

> <Molecular_Weight>
212.20411

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1935
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    9.3919    0.4118    0.0000 N   0  0  0
   10.0020   -0.6724    0.0000 C   0  0  3
   11.5579   -0.6891    0.0000 C   0  0  0
    9.2088   -2.0109    0.0000 C   0  0  0
    7.9648   -1.9975    0.0000 O   0  0  0
    9.8189   -3.0951    0.0000 O   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  2  1  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
  3  8  1
  7  8  2
  7  9  2
M  CHG  2   7   1   9  -1
M  END
> <Name>
Molecule1935

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1
1

> <HansenIndex>
1956
6400

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2271

> <KregionPAH_Count>
0

> <Molecular_Weight>
130.10533

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1938
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.7191   -4.5887    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    2.6375    0.8603    0.0000 C   0  0  0
    2.8853    2.0344    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 N   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.6332   -2.2426    0.0000 N   0  3  0
   -2.8264   -2.1154    0.0000 O   0  0  0
   -1.1470   -3.3397    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  5  8  2
  8  9  1
  9 10  2
  4 10  1
 10 11  1
 11 12  2
 11 13  1
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule1938

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1959

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
341

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.15336

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1941
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
M  END
> <Name>
Molecule1941

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1962

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3532

> <KregionPAH_Count>
0

> <Molecular_Weight>
74.07854

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1944
  MOLSOFT 08121118112D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
   -2.5988    1.5004    0.0000 C   0  0  0
   -2.5996    2.7004    0.0000 C   0  0  0
   -3.6378    0.9001    0.0000 C   0  0  0
   -3.6383    2.0999    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 N   0  3  0
   -1.0432    3.5993    0.0000 O   0  0  0
    1.0351    3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
  4 10  1
 10 11  1
  9 12  1
 12 13  2
 12 14  1
  8 15  1
 15 16  1
 15 17  1
 15 18  1
  7 19  1
 19 20  2
 19 21  1
M  CHG  4  12   1  14  -1  19   1  21  -1
M  END
> <Name>
Molecule1944

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1965

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3430

> <KregionPAH_Count>
0

> <Molecular_Weight>
294.30311

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule1945
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.6394    0.5997    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
M  END
> <Name>
Molecule1945

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1966

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3886

> <KregionPAH_Count>
0

> <Molecular_Weight>
74.08184

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1946
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
  8  9  1
M  END
> <Name>
Molecule1946

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1967

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3772

> <KregionPAH_Count>
0

> <Molecular_Weight>
123.15246

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1949
  MOLSOFT 08121118112D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.3800   -0.0093    0.0000 C   0  0  0
    3.1800    0.0000    0.0000 C   0  0  3
    2.2900    1.2500    0.0000 C   0  0  0
    0.8200    0.7900    0.0000 C   0  0  3
    0.9294    2.2838    0.0000 O   0  0  0
    2.2794    2.9396    0.0000 C   0  0  3
    3.5193    2.0953    0.0000 O   0  0  0
    4.8704    2.7470    0.0000 C   0  0  3
    6.1092    1.8997    0.0000 C   0  0  0
    6.0186    0.7032    0.0000 O   0  0  0
    4.9816    4.2428    0.0000 C   0  0  3
    6.0624    4.7642    0.0000 O   0  0  0
    3.7417    5.0871    0.0000 C   0  0  3
    3.8306    6.2838    0.0000 O   0  0  0
    2.3906    4.4354    0.0000 C   0  0  3
    1.3988    5.1108    0.0000 O   0  0  0
   -0.5100    1.5500    0.0000 C   0  0  0
   -1.8500    0.7900    0.0000 C   0  0  0
   -2.8869    1.3940    0.0000 C   0  0  0
   -1.8500   -0.7200    0.0000 C   0  0  0
   -2.8300   -1.9100    0.0000 C   0  0  0
   -3.3600   -0.4800    0.0000 C   0  0  0
   -0.5100   -1.5200    0.0000 C   0  0  3
   -1.5666   -2.0889    0.0000 C   0  0  0
    0.5388   -2.1032    0.0000 O   0  0  0
    0.8200   -0.7500    0.0000 C   0  0  3
    2.2900   -1.2100    0.0000 C   0  0  0
    2.6637   -2.3503    0.0000 O   0  0  0
  2  1  1
  2  3  1
  4  3  1
  4  5  1
  6  5  1
  6  7  1
  8  7  1
  8  9  1
  9 10  1
  8 11  1
 11 12  1
 11 13  1
 13 14  1
 13 15  1
  6 15  1
 15 16  1
  4 17  1
 17 18  2
 18 19  1
 18 20  1
 20 21  1
 21 22  1
 20 22  1
 23 20  1
 23 24  1
 23 25  1
 23 26  1
  4 26  1
 26 27  1
  2 27  1
 27 28  2
M  END
> <Name>
Molecule1949

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1970

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3304

> <KregionPAH_Count>
0

> <Molecular_Weight>
398.44739

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1952
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -3.9579   -3.4569    0.0000 C   0  0  0
   -4.9980   -2.8585    0.0000 C   0  0  0
   -6.0362   -3.4604    0.0000 O   0  0  0
   -4.9998   -1.3577    0.0000 N   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -4.7428    1.4191    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
  7 15  2
 15 16  1
 16 17  2
  5 17  1
 17 18  1
M  END
> <Name>
Molecule1952

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1973

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2887

> <KregionPAH_Count>
0

> <Molecular_Weight>
239.26922

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1953
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -4.6549    0.8867    0.0000 O   0  5  0
   -3.6187    1.4919    0.0000 N   0  3  0
   -3.6251    2.6919    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
  7 11  1
 11 12  1
  4 12  2
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1953

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1974

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3055

> <KregionPAH_Count>
0

> <Molecular_Weight>
163.1335

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1954
  MOLSOFT 08121118112D

 17 16  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 O   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   12.9999   -1.2000    0.0000 O   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.3393    0.1503    0.0000 C   0  0  0
   14.2999    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 13 15  1
 15 16  2
 15 17  1
M  END
> <Name>
Molecule1954

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1975

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
41

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.2955

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1956
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
  -16.0802   -0.5501    0.0000 C   0  0  0
  -15.0419   -1.1517    0.0000 C   0  0  0
  -13.7406   -0.4040    0.0000 C   0  0  0
  -12.4419   -1.1564    0.0000 C   0  0  0
  -11.1406   -0.4088    0.0000 C   0  0  0
   -9.8420   -1.1611    0.0000 C   0  0  0
   -8.5406   -0.4135    0.0000 C   0  0  0
   -7.2420   -1.1658    0.0000 C   0  0  0
   -5.9406   -0.4182    0.0000 C   0  0  0
   -4.6420   -1.1706    0.0000 C   0  0  0
   -3.3407   -0.4229    0.0000 C   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 13 12  1
 13 14  1
 14 15  1
 13 15  1
M  END
> <Name>
Molecule1956

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1977

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1821

> <KregionPAH_Count>
0

> <Molecular_Weight>
212.37152

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1958
  MOLSOFT 08121118112D

 25 30  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    1.2963    2.2453    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -5.1962    1.5000    0.0000 C   0  0  0
   -5.1962    3.0000    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  0
   -3.8971    5.2500    0.0000 C   0  0  0
   -5.1962    6.0000    0.0000 C   0  0  0
   -6.4952    5.2500    0.0000 C   0  0  0
   -7.7943    6.0000    0.0000 C   0  0  0
   -9.0933    5.2500    0.0000 C   0  0  0
   -9.0933    3.7500    0.0000 C   0  0  0
   -7.7942    3.0000    0.0000 C   0  0  0
   -6.4952    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 N   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 12 21  1
 16 21  1
 13 22  1
 22 23  2
  6 23  1
 10 23  1
 24  7  1
  2 24  1
 24 25  1
M  END
> <Name>
Molecule1958

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1979

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
827

> <KregionPAH_Count>
0

> <Molecular_Weight>
329.3487

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1961
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
   -3.3560    1.3452    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 N   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  5  9  1
  9 10  2
  2 10  1
M  END
> <Name>
Molecule1961

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1982

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3006

> <KregionPAH_Count>
0

> <Molecular_Weight>
134.17839

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1965
  MOLSOFT 08121118112D

  9 10  0  0  0  0  0  0  0  0999 V2000
    1.7138   -1.2033    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  1  9  1
  4  9  1
M  END
> <Name>
Molecule1965

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1986

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3068

> <KregionPAH_Count>
0

> <Molecular_Weight>
118.13264

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1966
  MOLSOFT 08121118112D

 33 36  0  0  0  0  0  0  0  0999 V2000
   -7.5372    1.3434    0.0000 C   0  0  0
   -6.4967    0.7456    0.0000 C   0  0  0
   -5.1981    1.4978    0.0000 N   0  0  0
   -5.2038    2.9986    0.0000 C   0  0  0
   -6.2449    3.5953    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 O   0  3  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
    0.0046   -3.0009    0.0000 C   0  0  0
    1.3089   -3.7420    0.0000 C   0  0  0
    1.3192   -5.2419    0.0000 C   0  0  0
    0.0254   -6.0008    0.0000 C   0  0  0
   -1.2788   -5.2598    0.0000 C   0  0  0
   -1.2891   -3.7598    0.0000 C   0  0  0
   -2.5955   -3.0210    0.0000 C   0  0  0
   -3.6297   -3.6296    0.0000 O   0  0  0
   -2.6041   -2.0211    0.0000 O   0  0  0
    5.1981    1.4978    0.0000 N   0  0  0
    6.4967    0.7456    0.0000 C   0  0  0
    7.5372    1.3434    0.0000 C   0  0  0
    5.2038    2.9986    0.0000 C   0  0  0
    6.2449    3.5953    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  2
  8 17  1
 17 18  1
 18 19  2
  6 19  1
 16 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 20 25  1
 25 26  1
 26 27  2
 26 28  1
 12 29  1
 29 30  1
 30 31  1
 29 32  1
 32 33  1
M  CHG  1   9   1
M  END
> <Name>
Molecule1966

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
2

> <ArN_CH2_2min_Count>
2

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1987

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4033

> <KregionPAH_Count>
0

> <Molecular_Weight>
443.55733

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1967
  MOLSOFT 08121118112D

 10 12  0  0  0  0  0  0  0  0999 V2000
   -2.0541   -1.3755    0.0000 C   0  0  0
   -0.8987    0.0000    0.0000 N   0  0  0
    0.3852   -0.6052    0.0000 C   0  0  0
    1.7607   -0.2751    0.0000 N   0  0  0
    1.7790    1.2105    0.0000 C   0  0  0
    0.4035    1.7790    0.0000 N   0  0  0
   -0.6052    0.5686    0.0000 C   0  0  0
   -0.6052   -0.9721    0.0000 N   0  0  0
    0.7703   -1.5223    0.0000 C   0  0  0
   -0.8987    1.3205    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  1  8  1
  8  9  1
  4  9  1
  6 10  1
  2 10  1
M  END
> <Name>
Molecule1967

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1988

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3935

> <KregionPAH_Count>
0

> <Molecular_Weight>
140.18627

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1968
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.0444   -0.0955    0.0000 C   0  0  0
    3.9511   -0.8815    0.0000 N   0  3  3
    5.0960   -0.5221    0.0000 O   0  5  0
    4.9531   -1.9978    0.0000 C   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  0
    2.7343   -2.9815    0.0000 C   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  3
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  7  6  1
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
M  CHG  2   2   1   3  -1
M  END
> <Name>
Molecule1968

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1989

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2041

> <KregionPAH_Count>
0

> <Molecular_Weight>
178.23095

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1969
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
M  END
> <Name>
Molecule1969

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1990

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
766

> <KregionPAH_Count>
0

> <Molecular_Weight>
136.15122

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1970
  MOLSOFT 08121118112D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -7.8115   -0.4574    0.0000 C   0  0  0
   -7.8113    0.7426    0.0000 C   0  0  0
   -9.1103    1.4927    0.0000 C   0  0  0
   -9.1101    2.9927    0.0000 C   0  0  0
  -10.1493    3.5928    0.0000 C   0  0  0
   -7.8110    3.7426    0.0000 C   0  0  0
   -6.5121    2.9924    0.0000 C   0  0  0
   -6.5121    1.4924    0.0000 C   0  0  0
   -5.2109    0.7445    0.0000 N   0  0  0
   -3.9122    1.4966    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2928    2.6973    0.0000 O   0  0  0
   -1.2876   -2.9981    0.0000 S   0  0  0
   -2.3229   -3.6049    0.0000 O   0  0  0
   -0.2446   -3.5916    0.0000 O   0  0  0
   -1.2799   -4.1981    0.0000 O   0  0  0
   -7.8109    5.2434    0.0000 S   0  0  0
   -8.8496    5.8442    0.0000 O   0  0  0
   -6.7714    5.8430    0.0000 O   0  0  0
   -7.8102    6.4434    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 14 19  1
 19 20  2
 11 20  1
 20 21  1
 13 22  1
 22 23  2
 22 24  2
 22 25  1
  6 26  1
 26 27  2
 26 28  2
 26 29  1
M  END
> <Name>
Molecule1970

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1991

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1475

> <KregionPAH_Count>
0

> <Molecular_Weight>
436.45883

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1972
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -8.8378    3.5932    0.0000 N   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
  5 15  1
 15 16  2
  2 16  1
M  END
> <Name>
Molecule1972

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1993

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2327

> <KregionPAH_Count>
0

> <Molecular_Weight>
212.29024

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1973
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 10 15  1
 15 16  2
 16 17  1
 17 18  2
  4 18  1
  9 18  1
M  END
> <Name>
Molecule1973

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
2

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1994

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
389

> <KregionPAH_Count>
0

> <Molecular_Weight>
228.28788

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1977
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    3.0386    3.3593    0.0000 O   0  5  0
    1.8575    3.5715    0.0000 N   0  3  0
    1.4511    4.7006    0.0000 O   0  0  0
    0.8944    2.4276    0.0000 C   0  0  0
   -0.9674    2.4458    0.0000 C   0  0  0
   -1.2594    0.9674    0.0000 C   0  0  0
   -2.5371    0.2373    0.0000 C   0  0  0
   -2.5371   -1.2229    0.0000 C   0  0  0
   -1.2594   -1.9530    0.0000 C   0  0  0
    0.0000   -1.2229    0.0000 C   0  0  0
    1.2777   -1.9530    0.0000 C   0  0  0
    2.5553   -1.2229    0.0000 C   0  0  0
    2.5553    0.2373    0.0000 C   0  0  0
    1.2777    0.9674    0.0000 C   0  0  0
    0.0000    0.2373    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  4 14  1
 14 15  2
  6 15  1
 10 15  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1977

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1998

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1881

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.18948

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1978
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
    3.9000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  5  7  1
M  END
> <Name>
Molecule1978

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1999

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1850

> <KregionPAH_Count>
0

> <Molecular_Weight>
102.1317

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1980
  MOLSOFT 08121118112D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -3.9042    4.9495    0.0000 C   0  0  0
   -3.9017    3.7496    0.0000 O   0  0  0
   -2.6009    3.0010    0.0000 C   0  0  0
   -1.5627    3.6028    0.0000 O   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0120   -3.0009    0.0000 N   0  0  0
    1.3173   -3.7417    0.0000 C   0  0  0
    1.3293   -5.2425    0.0000 C   0  0  0
    2.6346   -5.9832    0.0000 C   0  0  0
    2.6467   -7.4840    0.0000 N   0  0  0
    3.6903   -8.0763    0.0000 C   0  0  0
    1.6121   -8.0920    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.6009   -3.0010    0.0000 N   0  3  0
   -3.6410   -3.5995    0.0000 O   0  0  0
   -1.5627   -3.6028    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 15 17  1
 10 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 18 23  1
 23 24  2
 24 25  1
  5 25  1
  9 25  2
  8 26  1
 26 27  2
 26 28  1
M  CHG  2  26   1  28  -1
M  END
> <Name>
Molecule1980

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2001

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3853

> <KregionPAH_Count>
0

> <Molecular_Weight>
382.41308

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1981
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -5.1933    2.7032    0.0000 O   0  0  0
   -5.1950    1.5032    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
 15 16  2
 15 17  1
  6 17  1
 17 18  2
  3 18  1
M  END
> <Name>
Molecule1981

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2002

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1140

> <KregionPAH_Count>
0

> <Molecular_Weight>
238.2381

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1984
  MOLSOFT 08121118112D

 40 47  0  0  0  0  0  0  0  0999 V2000
   -6.2709    0.6987    0.0000 C   0  0  0
   -5.2900    1.3900    0.0000 C   0  0  0
   -5.2900    2.7800    0.0000 C   0  0  0
   -4.2300    3.5200    0.0000 C   0  0  0
   -4.2300    4.7200    0.0000 O   0  0  0
   -3.1700    2.7800    0.0000 C   0  0  0
   -2.1200    3.5200    0.0000 C   0  0  0
   -1.0500    2.7800    0.0000 C   0  0  0
    0.0000    3.5200    0.0000 C   0  0  0
    0.0000    4.7200    0.0000 O   0  0  0
    1.0400    2.7800    0.0000 C   0  0  3
    0.1300    1.9000    0.0000 C   0  0  3
   -0.5240    2.6565    0.0000 O   0  0  0
    0.5600    0.5700    0.0000 C   0  0  3
   -0.3500   -0.6500    0.0000 C   0  0  3
   -0.1300   -1.9200    0.0000 C   0  0  3
    0.6067   -2.5963    0.0000 O   0  0  0
   -1.0500   -2.8500    0.0000 C   0  0  3
    0.0000   -3.5100    0.0000 C   0  0  0
    0.0000   -4.7100    0.0000 O   0  0  0
    1.0400   -2.8500    0.0000 C   0  0  0
    2.1000   -3.5100    0.0000 C   0  0  0
    2.1000   -4.7100    0.0000 O   0  0  0
    3.1500   -2.8500    0.0000 C   0  0  0
    4.2000   -3.5100    0.0000 C   0  0  0
    4.2000   -4.7100    0.0000 O   0  0  0
    5.2600   -2.8500    0.0000 C   0  0  0
    5.2600   -1.2300    0.0000 C   0  0  0
    6.2470   -0.5474    0.0000 C   0  0  0
    4.2000   -0.7200    0.0000 C   0  0  0
    3.1500   -1.3700    0.0000 C   0  0  0
    2.1000   -0.7200    0.0000 C   0  0  0
    2.1000    0.4800    0.0000 O   0  0  0
    1.0400   -1.2300    0.0000 C   0  0  3
   -1.0500    1.3900    0.0000 C   0  0  3
   -2.1200    0.6500    0.0000 C   0  0  0
   -2.1200   -0.5500    0.0000 O   0  0  0
   -3.1700    1.3900    0.0000 C   0  0  0
   -4.2300    0.6500    0.0000 C   0  0  0
   -2.1200    4.7200    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 11  9  1
 11 12  1
 12 13  1
 12 14  1
 14 15  1
 15 16  1
 16 17  1
 16 18  1
 18 19  1
 19 20  2
 19 21  1
 21 22  2
 22 23  1
 22 24  1
 24 25  2
 25 26  1
 25 27  1
 27 28  2
 28 29  1
 28 30  1
 30 31  2
 24 31  1
 31 32  1
 32 33  2
 34 32  1
 11 34  1
 15 34  1
 34 21  1
 18 35  1
 35  8  1
 14 35  1
 35 36  1
 36 37  2
 36 38  1
  6 38  1
 38 39  2
  2 39  1
  7 40  1
M  END
> <Name>
Molecule1984

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2006

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4219

> <KregionPAH_Count>
0

> <Molecular_Weight>
542.48967

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1985
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -4.9494    0.9039    0.0000 O   0  5  0
   -3.9091    1.5019    0.0000 N   0  3  0
   -3.9072    2.7019    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  7 12  1
 12 13  2
  4 13  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1985

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2007

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3912

> <KregionPAH_Count>
0

> <Molecular_Weight>
174.15613

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1988
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -7.7876   -1.5212    0.0000 N   0  3  0
   -7.7817   -2.7212    0.0000 O   0  0  0
   -8.8299   -0.9266    0.0000 O   0  5  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 10 13  1
 13 14  2
 13 15  1
  5 16  1
 16 17  2
  2 17  1
M  CHG  2  13   1  15  -1
M  END
> <Name>
Molecule1988

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2010

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
80

> <KregionPAH_Count>
0

> <Molecular_Weight>
230.21939

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1989
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.2297   -5.4127    0.0000 O   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    5.1877   -7.2109    0.0000 O   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  1
 14 16  2
  9 16  1
M  END
> <Name>
Molecule1989

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2011

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
771

> <KregionPAH_Count>
0

> <Molecular_Weight>
262.08936

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1990
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  4  6  1
M  END
> <Name>
Molecule1990

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2012

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2420

> <KregionPAH_Count>
0

> <Molecular_Weight>
86.08924

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1991
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -1.5078   10.3484    0.0000 C   0  0  0
   -2.5514    9.7561    0.0000 N   0  0  0
   -3.5860   10.3640    0.0000 C   0  0  0
   -2.5634    8.2553    0.0000 C   0  0  0
   -3.8669    7.5130    0.0000 C   0  0  0
   -3.8757    6.0130    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -1.2777    5.9976    0.0000 C   0  0  0
   -1.2688    7.4976    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 12 21  1
 16 21  1
M  END
> <Name>
Molecule1991

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2013

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
176

> <KregionPAH_Count>
0

> <Molecular_Weight>
275.34768

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1992
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 N   0  0  0
   -2.5951    3.0039    0.0000 N   0  0  0
   -3.8933    3.7570    0.0000 C   0  0  0
   -3.8934    5.2570    0.0000 C   0  0  0
   -5.1924    6.0070    0.0000 C   0  0  0
   -6.4915    5.2571    0.0000 C   0  0  0
   -6.4915    3.7571    0.0000 C   0  0  0
   -5.1925    3.0070    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
  7 16  1
 16 17  1
 16 18  2
  4 18  1
M  END
> <Name>
Molecule1992

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2014

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2938

> <KregionPAH_Count>
0

> <Molecular_Weight>
239.31558

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1993
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.0037    2.7002    0.0000 N   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 Cl  0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
  2 16  1
 10 16  1
M  END
> <Name>
Molecule1993

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2015

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1837

> <KregionPAH_Count>
0

> <Molecular_Weight>
228.67696

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1994
  MOLSOFT 08121118112D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -7.7800    4.9820    0.0000 C   0  0  0
   -7.7897    3.7820    0.0000 C   0  0  0
   -6.4965    3.0203    0.0000 N   0  0  0
   -6.5065    1.5203    0.0000 C   0  0  0
   -5.2125    0.7617    0.0000 C   0  0  0
   -3.9086    1.5029    0.0000 N   0  0  0
   -3.8985    3.0029    0.0000 C   0  0  0
   -5.1925    3.7616    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.8942   -1.4964    0.0000 C   0  0  0
    4.9326   -0.8949    0.0000 O   0  0  0
    3.8963   -2.6964    0.0000 O   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6486   -1.3517    0.0000 F   0  0  0
    1.2964    2.9980    0.0000 C   0  0  0
    2.0444    4.2069    0.0000 C   0  0  0
    0.5444    4.2044    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  3  8  1
  6  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 15 17  1
 14 18  1
 18 19  2
 18 20  1
 11 20  2
 20 21  1
 21 22  2
  9 22  1
 22 23  1
 12 24  1
 24 25  1
 25 26  1
 24 26  1
M  END
> <Name>
Molecule1994

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2016

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1994

> <KregionPAH_Count>
0

> <Molecular_Weight>
359.39468

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1996
  MOLSOFT 08121118112D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Br  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 Br  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 P   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  3
   10.3999   -1.2000    0.0000 Br  0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.7393    0.1503    0.0000 Br  0  0  0
    5.1760    1.5169    0.0000 O   0  0  0
    5.1773    3.0177    0.0000 C   0  0  0
    3.8786    3.7700    0.0000 C   0  0  3
    2.8387    3.1712    0.0000 Br  0  0  0
    3.8798    5.2708    0.0000 C   0  0  0
    2.8415    5.8723    0.0000 Br  0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  1
 11 10  1
 11 12  1
 11 13  1
 13 14  1
  7 15  1
 15 16  1
 17 16  1
 17 18  1
 17 19  1
 19 20  1
M  END
> <Name>
Molecule1996

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2018

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1313

> <KregionPAH_Count>
0

> <Molecular_Weight>
697.61076

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
9

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1998
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  9 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
M  END
> <Name>
Molecule1998

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2020

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1757

> <KregionPAH_Count>
0

> <Molecular_Weight>
227.25852

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1999
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -3.4585    1.2300    0.0000 C   0  0  0
   -3.4600    0.0300    0.0000 C   0  0  0
   -4.4679   -0.6213    0.0000 C   0  0  0
   -3.4600   -1.6200    0.0000 C   0  0  0
   -1.0500   -1.6200    0.0000 C   0  0  3
    0.1400   -2.4000    0.0000 C   0  0  0
    1.3400   -1.6200    0.0000 C   0  0  0
    2.6274   -2.3919    0.0000 C   0  0  0
    2.6074   -3.5917    0.0000 O   0  0  0
    1.3400    0.0300    0.0000 C   0  0  3
    1.3400    1.4800    0.0000 C   0  0  0
    0.1400    0.8100    0.0000 C   0  0  3
   -1.0500    0.0300    0.0000 C   0  0  3
   -2.2500    0.8100    0.0000 C   0  0  0
    0.1400    2.3700    0.0000 C   0  0  0
   -0.7085    3.2185    0.0000 O   0  0  0
    2.5400    2.3700    0.0000 O   0  0  0
    2.5400    0.8100    0.0000 C   0  0  3
    3.5947    0.2376    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  5  4  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
 10  7  1
 10 11  1
 12 11  1
 10 12  1
 12 13  1
  5 13  1
 13 14  1
  2 14  1
 12 15  1
 15 16  2
 15 17  1
 18 17  1
 10 18  1
 18 19  1
M  END
> <Name>
Molecule1999

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2021

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1787

> <KregionPAH_Count>
0

> <Molecular_Weight>
262.30102

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2000
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.5966   -2.7008    0.0000 C   0  0  0
    2.5991   -1.5008    0.0000 C   0  0  3
    3.2352   -0.2689    0.0000 C   0  0  0
    3.9838   -1.5688    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  2  1  1
  2  3  1
  3  4  1
  2  4  1
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  8 11  1
 11 12  2
 11 13  1
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule2000

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2022

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2831

> <KregionPAH_Count>
0

> <Molecular_Weight>
179.17266

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2001
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8895   -6.4578    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  3
  2  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 10 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
M  END
> <Name>
Molecule2001

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2023

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1430

> <KregionPAH_Count>
0

> <Molecular_Weight>
264.32504

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2004
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.6000   -1.2000    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 N   0  3  0
    4.9394    0.1503    0.0000 O   0  0  0
    3.9000    1.9500    0.0000 O   0  5  0
  2  1  1
  2  3  1
  3  4  1
  2  5  1
  5  6  2
  5  7  1
M  CHG  2   5   1   7  -1
M  END
> <Name>
Molecule2004

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2026

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1740

> <KregionPAH_Count>
0

> <Molecular_Weight>
105.09258

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2005
  MOLSOFT 08121118112D

 34 36  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    4.9372   -1.3609    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.7876   -1.5212    0.0000 N   0  3  0
   -7.7802   -3.0220    0.0000 C   0  0  0
   -8.8161   -3.6277    0.0000 C   0  0  0
   -9.0927   -0.7802    0.0000 C   0  0  0
  -10.1280   -1.3871    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -2.6030    2.9985    0.0000 C   0  0  0
   -3.9023    3.7481    0.0000 C   0  0  0
   -3.9029    5.2481    0.0000 C   0  0  0
   -2.6041    5.9986    0.0000 C   0  0  0
   -1.3048    5.2491    0.0000 C   0  0  0
   -1.3042    3.7491    0.0000 C   0  0  0
   -2.6016    7.4994    0.0000 N   0  0  0
   -1.3011    8.2485    0.0000 C   0  0  0
   -1.2991    9.4485    0.0000 C   0  0  0
   -3.8988    8.2543    0.0000 C   0  0  0
   -3.8955    9.4543    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  9 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  1
 17 20  1
 20 21  1
 16 22  1
 22 23  2
 13 23  1
 12 24  1
 24 25  2
 25 26  1
 26 27  2
 27 28  1
 28 29  2
 24 29  1
 27 30  1
 30 31  1
 31 32  1
 30 33  1
 33 34  1
M  CHG  1  17   1
M  END
> <Name>
Molecule2005

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
2

> <ArN_CH2_2min_Count>
2

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2027

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3997

> <KregionPAH_Count>
0

> <Molecular_Weight>
456.68527

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2006
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  3
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  4  2  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
 10  9  1
  4 10  1
 10 11  1
M  END
> <Name>
Molecule2006

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2028

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3996

> <KregionPAH_Count>
0

> <Molecular_Weight>
156.26519

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2008
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.0687   -2.9729    0.0000 C   0  0  0
    2.9374   -2.5729    0.0000 C   0  0  0
    2.6690   -1.1314    0.0000 C   0  0  3
    3.3508    0.0290    0.0000 O   0  0  0
    2.6690    1.2040    0.0000 C   0  0  3
    2.9430    2.6442    0.0000 C   0  0  0
    2.0341    3.4277    0.0000 O   0  0  0
    4.3599    3.1391    0.0000 O   0  0  0
    4.5843    4.3180    0.0000 C   0  0  0
    1.2910    1.2040    0.0000 C   0  0  0
    0.6921    2.2438    0.0000 O   0  0  0
    0.6092    0.0290    0.0000 O   0  0  0
    1.2910   -1.1314    0.0000 C   0  0  3
    0.6949   -2.1729    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  5  4  1
  3  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  5 10  1
 10 11  2
 10 12  1
 13 12  1
  3 13  1
 13 14  1
M  END
> <Name>
Molecule2008

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2030

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2906

> <KregionPAH_Count>
0

> <Molecular_Weight>
200.18858

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2009
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
  -10.8803   -0.5596    0.0000 C   0  0  0
   -9.8420   -1.1611    0.0000 C   0  0  0
   -8.5406   -0.4135    0.0000 C   0  0  0
   -7.2420   -1.1658    0.0000 C   0  0  0
   -5.9406   -0.4182    0.0000 C   0  0  0
   -4.6420   -1.1706    0.0000 C   0  0  0
   -3.3407   -0.4229    0.0000 O   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  9  8  1
  9 10  1
 10 11  1
  9 11  1
M  END
> <Name>
Molecule2009

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2031

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
944

> <KregionPAH_Count>
0

> <Molecular_Weight>
158.23802

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2010
  MOLSOFT 08121118112D

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 S   0  0  0
    3.6391   -0.6002    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 N   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.7393    0.1503    0.0000 Cl  0  0  0
    9.1030    2.2508    0.0000 N   0  0  0
   10.1431    2.8494    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  4  6  2
  4  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  1
 13 14  1
 14 15  1
 12 16  1
 16 17  2
M  END
> <Name>
Molecule2010

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2032

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3101

> <KregionPAH_Count>
0

> <Molecular_Weight>
286.7364

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2012
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
   14.7117   -7.3820    0.0000 C   0  0  0
   13.5185   -7.5092    0.0000 C   0  0  0
   12.6338   -6.2968    0.0000 C   0  0  0
   11.1414   -6.4558    0.0000 C   0  0  0
   10.2567   -5.2435    0.0000 C   0  0  0
    8.7644   -5.4025    0.0000 C   0  0  0
    7.8797   -4.1902    0.0000 C   0  0  0
    6.3873   -4.3492    0.0000 C   0  0  0
    5.5026   -3.1368    0.0000 C   0  0  0
    4.0102   -3.2959    0.0000 C   0  0  0
    3.1255   -2.0835    0.0000 C   0  0  0
    1.6332   -2.2426    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 O   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 13 12  1
 13 14  1
 14 15  1
 15 16  2
 15 17  1
 17 18  1
 13 18  1
 18 19  2
M  END
> <Name>
Molecule2012

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2034

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2025

> <KregionPAH_Count>
0

> <Molecular_Weight>
266.37584

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2014
  MOLSOFT 08121118112D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -0.9991    2.7132    0.0000 N   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.1852   -2.6281    0.0000 C   0  0  3
    3.6393   -2.9446    0.0000 O   0  0  0
    3.7662   -4.4393    0.0000 C   0  0  3
    5.0501   -5.2115    0.0000 C   0  0  0
    6.1003   -4.6309    0.0000 O   0  0  0
    2.3840   -5.0218    0.0000 C   0  0  3
    2.1111   -6.1904    0.0000 O   0  0  0
    1.4028   -3.8873    0.0000 C   0  0  3
    0.2065   -3.9814    0.0000 O   0  0  0
   -3.6168   -1.4950    0.0000 C   0  0  0
   -3.6203   -2.9951    0.0000 C   0  0  0
   -4.9210   -3.7422    0.0000 C   0  0  0
   -6.2184   -2.9893    0.0000 C   0  0  0
   -6.2150   -1.4893    0.0000 C   0  0  0
   -4.9143   -0.7422    0.0000 C   0  0  0
   -7.5214   -3.7341    0.0000 N   0  3  0
   -8.5584   -3.1303    0.0000 O   0  0  0
   -7.5262   -4.9341    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
  6 10  1
 11 10  1
 11 12  1
 13 12  1
 13 14  1
 14 15  1
 13 16  1
 16 17  1
 16 18  1
 11 18  1
 18 19  1
  4 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 20 25  1
 23 26  1
 26 27  2
 26 28  1
M  CHG  2  26   1  28  -1
M  END
> <Name>
Molecule2014

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2036

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2707

> <KregionPAH_Count>
0

> <Molecular_Weight>
388.33484

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2016
  MOLSOFT 08121118112D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -2.7750   -6.0990    0.0000 C   0  0  0
   -2.7786   -4.8990    0.0000 O   0  0  0
   -1.4816   -4.1440    0.0000 C   0  0  0
   -0.6139   -4.6411    0.0000 O   0  0  0
   -1.4860   -2.6434    0.0000 C   0  0  0
   -2.7999   -1.8770    0.0000 C   0  0  0
   -2.7999   -0.3598    0.0000 C   0  0  0
   -3.8948    0.6257    0.0000 O   0  0  0
   -3.2691    1.9709    0.0000 C   0  0  0
   -1.7832    1.7988    0.0000 O   0  0  0
   -1.4860    0.3910    0.0000 C   0  0  0
   -0.1877   -0.3598    0.0000 C   0  0  0
    1.0949    0.3910    0.0000 C   0  0  0
    1.0949    1.8770    0.0000 C   0  0  0
    2.3775    2.6434    0.0000 C   0  0  0
    3.7071    1.8770    0.0000 C   0  0  0
    3.7071    0.3910    0.0000 C   0  0  0
    5.0106   -0.3530    0.0000 O   0  0  0
    6.0472    0.2515    0.0000 C   0  0  0
    2.4088   -0.3598    0.0000 C   0  0  0
    2.4088   -1.8770    0.0000 C   0  0  0
    1.0949   -2.6434    0.0000 C   0  0  0
   -0.1877   -1.8770    0.0000 C   0  0  0
    1.0830   -4.1439    0.0000 N   0  3  0
    2.1170   -4.7529    0.0000 O   0  0  0
    0.2128   -4.6367    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
  7 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  1
 17 20  1
 13 20  1
 20 21  2
 21 22  1
 22 23  2
  5 23  1
 12 23  1
 22 24  1
 24 25  2
 24 26  1
M  CHG  2  24   1  26  -1
M  END
> <Name>
Molecule2016

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2038

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1945

> <KregionPAH_Count>
0

> <Molecular_Weight>
355.29831

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2017
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.7889    0.0269    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  3
    1.7138    1.2033    0.0000 C   0  0  0
    0.8955    2.0810    0.0000 C   0  0  0
    2.8908    1.4370    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -3.3560    1.3452    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    0.9024   -2.0874    0.0000 C   0  0  0
    2.8923   -1.4292    0.0000 C   0  0  0
   -3.6187   -1.4919    0.0000 C   0  0  0
   -3.6251   -2.6919    0.0000 O   0  0  0
   -4.6549   -0.8867    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  3  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  2
 10 11  1
 11 12  2
  6 12  1
 12 13  1
  2 13  1
 13 14  1
 13 15  1
 10 16  1
 16 17  2
 16 18  1
M  END
> <Name>
Molecule2017

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2039

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2698

> <KregionPAH_Count>
0

> <Molecular_Weight>
244.37185

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2020
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
M  END
> <Name>
Molecule2020

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2042

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
968

> <KregionPAH_Count>
0

> <Molecular_Weight>
106.50772

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2022
  MOLSOFT 08121118112D

  6  6  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  2  6  1
M  END
> <Name>
Molecule2022

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2044

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1363

> <KregionPAH_Count>
0

> <Molecular_Weight>
81.11578

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2023
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.1003   -4.6309    0.0000 O   0  0  0
    5.0501   -5.2115    0.0000 C   0  0  0
    3.7662   -4.4393    0.0000 C   0  0  3
    3.6393   -2.9446    0.0000 O   0  0  0
    2.1852   -2.6281    0.0000 C   0  0  3
    1.4028   -3.8873    0.0000 C   0  0  3
    0.2065   -3.9814    0.0000 O   0  0  0
    2.3840   -5.0218    0.0000 C   0  0  3
    2.1111   -6.1904    0.0000 O   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -0.9991    2.7132    0.0000 S   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  6  8  1
  3  8  1
  8  9  1
  5 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  1
 14 16  2
 16 17  1
 17 18  2
 18 19  1
 10 19  1
 13 19  2
M  END
> <Name>
Molecule2023

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2045

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4118

> <KregionPAH_Count>
0

> <Molecular_Weight>
284.29167

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2024
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
    5.4158    4.5566    0.0000 O   0  5  0
    5.4029    3.3567    0.0000 N   0  3  0
    6.4358    2.7459    0.0000 O   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 13 18  2
 18 19  1
 19 20  2
  7 20  1
 11 20  1
  8 21  2
  4 21  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2024

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2046

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
362

> <KregionPAH_Count>
0

> <Molecular_Weight>
279.33308

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2027
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988   -1.5004    0.0000 S   0  0  0
   -3.6384   -0.9011    0.0000 O   0  0  0
   -2.5984   -2.7004    0.0000 O   0  0  0
   -3.6377   -2.1009    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
  7  9  1
  9 10  2
  9 11  2
  9 12  1
M  END
> <Name>
Molecule2027

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2049

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1640

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.21626

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2028
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4694   -2.5190    0.0000 O   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 N   0  0  0
    3.7372    0.8244    0.0000 N   0  0  0
    3.7372   -0.6045    0.0000 N   0  0  0
    5.0387   -1.3529    0.0000 N   0  0  0
    6.3375   -0.6009    0.0000 C   0  0  0
    7.6387   -1.3489    0.0000 C   0  0  0
    8.9379   -0.5992    0.0000 C   0  0  0
   10.2368   -1.3494    0.0000 C   0  0  0
   10.2366   -2.8494    0.0000 C   0  0  0
    8.9374   -3.5992    0.0000 C   0  0  0
    7.6385   -2.8490    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  3 11  1
 11 12  1
 12 13  2
 13 14  1
  2 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
M  END
> <Name>
Molecule2028

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2050

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1208

> <KregionPAH_Count>
0

> <Molecular_Weight>
289.29144

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2029
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 S   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  1
  7  9  2
  2  9  1
M  END
> <Name>
Molecule2029

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2051

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4114

> <KregionPAH_Count>
0

> <Molecular_Weight>
142.17893

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2030
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.0505   -1.2490    0.0000 Cl  0  0  0
    4.8506   -1.2602    0.0000 C   0  0  0
    4.2606   -2.3052    0.0000 Cl  0  0  0
    5.4604   -2.2937    0.0000 Cl  0  0  0
    4.0872    0.0320    0.0000 S   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.0825    2.3453    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  3
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  3
    1.7138   -1.2033    0.0000 C   0  0  0
    2.0907   -2.3426    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  1
  7  8  2
  9  7  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 14 13  1
  9 14  1
 14 15  1
  6 15  1
 15 16  2
M  END
> <Name>
Molecule2030

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2052

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2373

> <KregionPAH_Count>
0

> <Molecular_Weight>
300.58932

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2031
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.2387    0.8917    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  7 12  1
 12 13  2
  4 13  1
M  END
> <Name>
Molecule2031

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2053

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1227

> <KregionPAH_Count>
0

> <Molecular_Weight>
175.22702

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2032
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    3.9000    1.9500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  1
  6  7  2
M  END
> <Name>
Molecule2032

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2054

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2904

> <KregionPAH_Count>
0

> <Molecular_Weight>
100.11912

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2033
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -1.0451   -3.5984    0.0000 C   0  0  0
   -0.0048   -3.0002    0.0000 C   0  0  0
    1.2941   -3.7520    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 P   0  0  0
    1.5568   -2.4023    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8902   -5.2570    0.0000 C   0  0  0
    5.1877   -6.0097    0.0000 C   0  0  0
    6.4883   -5.2623    0.0000 C   0  0  0
    6.4914   -3.7623    0.0000 C   0  0  0
    5.1939   -3.0097    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 10 13  1
 13 14  2
 13 15  1
  4 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
M  CHG  2  13   1  15  -1
M  END
> <Name>
Molecule2033

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2055

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
138

> <KregionPAH_Count>
0

> <Molecular_Weight>
307.23842

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2034
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -6.0246    0.0892    0.0000 O   0  5  0
   -5.2274   -0.8077    0.0000 N   0  3  0
   -5.6058   -1.9465    0.0000 O   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  4 17  1
 16 18  1
  6 18  1
 18 19  2
  9 19  1
 13 19  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2034

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2056

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3080

> <KregionPAH_Count>
2

> <Molecular_Weight>
247.24816

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2037
  MOLSOFT 08121118112D

 19 18  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.5608   -0.6002    0.0000 F   0  0  0
    2.6000   -1.2000    0.0000 F   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    2.8608    1.3502    0.0000 F   0  0  0
    3.9000    1.9500    0.0000 Cl  0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    4.1608   -0.6002    0.0000 F   0  0  0
    5.2000   -1.2000    0.0000 F   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    5.4608    1.3502    0.0000 F   0  0  0
    6.5000    1.9500    0.0000 Cl  0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8391   -0.6002    0.0000 F   0  0  0
    7.7999   -1.2000    0.0000 F   0  0  0
    8.8394    0.5997    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  4  6  1
  7  4  1
  7  8  1
  7  9  1
  7 10  1
 10 11  1
 10 12  1
 13 10  1
 13 14  1
 13 15  1
 13 16  1
 16 17  1
 16 18  1
 16 19  1
M  END
> <Name>
Molecule2037

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2059

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
384

> <KregionPAH_Count>
0

> <Molecular_Weight>
363.41716

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
9

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2038
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -6.0764    0.9629    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
  7 16  1
 16 17  2
 17 18  1
  5 18  1
 18 19  2
  2 19  1
M  END
> <Name>
Molecule2038

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2060

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3475

> <KregionPAH_Count>
1

> <Molecular_Weight>
242.31445

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2039
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 S   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
    3.6391   -0.6002    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  4  6  2
  4  7  1
M  END
> <Name>
Molecule2039

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2061

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
140

> <KregionPAH_Count>
0

> <Molecular_Weight>
142.60448

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2042
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.9313   -0.7443    0.0000 O   0  0  0
    6.4430   -1.8405    0.0000 C   0  0  0
    4.9531   -1.9978    0.0000 C   0  0  3
    3.9511   -0.8815    0.0000 O   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  3
    2.7343   -2.9815    0.0000 C   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  3
    4.6873   -4.3927    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0031    3.0008    0.0000 C   0  0  0
    1.0432    3.5994    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  5  4  1
  5  6  1
  7  6  1
  3  7  1
  7  8  1
  5  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 11 14  1
 14 15  2
 14 16  1
 16 17  1
  9 17  1
 17 18  2
M  END
> <Name>
Molecule2042

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2064

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2057

> <KregionPAH_Count>
0

> <Molecular_Weight>
258.22796

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2043
  MOLSOFT 08121118112D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -2.8324    8.1044    0.0000 C   0  0  0
   -3.8739    7.5084    0.0000 O   0  0  0
   -3.8807    6.0076    0.0000 C   0  0  0
   -2.5835    5.2544    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  3
   -2.6111    0.7486    0.0000 N   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 O   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    3.6321    1.3486    0.0000 O   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -3.8880    3.0076    0.0000 C   0  0  0
   -5.1852    3.7608    0.0000 C   0  0  0
   -6.4852    3.0109    0.0000 O   0  0  0
   -6.4865    1.8109    0.0000 C   0  0  0
   -5.1815    5.2608    0.0000 C   0  0  0
   -6.4779    6.0170    0.0000 O   0  0  0
   -6.4733    7.2170    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 13 15  2
 15 16  1
 15 17  1
 17 18  2
  7 18  1
 11 18  1
  5 19  2
 19 20  1
 20 21  1
 21 22  1
 20 23  2
  3 23  1
 23 24  1
 24 25  1
M  END
> <Name>
Molecule2043

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2065

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4202

> <KregionPAH_Count>
0

> <Molecular_Weight>
345.38961

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2044
  MOLSOFT 08121118112D

 30 32  0  0  0  0  0  0  0  0999 V2000
   -4.5284   -9.0781    0.0000 C   0  0  0
   -3.4903   -8.4762    0.0000 C   0  0  0
   -2.4501   -9.0746    0.0000 C   0  0  0
   -3.4922   -6.9754    0.0000 C   0  0  0
   -2.1938   -6.2225    0.0000 C   0  0  0
   -1.1537   -6.8209    0.0000 O   0  0  0
   -2.1957   -4.7217    0.0000 O   0  0  0
   -0.8973   -3.9688    0.0000 C   0  0  0
   -0.8991   -2.4662    0.0000 C   0  0  0
   -1.9610   -1.8069    0.0000 C   0  0  0
   -1.9610   -0.3168    0.0000 O   0  0  0
   -0.8991    0.3168    0.0000 C   0  0  3
   -0.8972    1.8200    0.0000 O   0  0  0
   -2.1955    2.5729    0.0000 C   0  0  0
   -3.2357    1.9746    0.0000 O   0  0  0
   -2.1936    4.0737    0.0000 C   0  0  0
   -3.4918    4.8266    0.0000 C   0  0  0
   -3.4903    6.0266    0.0000 C   0  0  0
   -4.5320    4.2283    0.0000 C   0  0  0
    0.1541   -0.3168    0.0000 C   0  0  3
    0.1541   -1.8069    0.0000 C   0  0  3
    2.2778   -1.8069    0.0000 C   0  0  0
    2.2778   -0.3168    0.0000 C   0  0  3
    3.5462    0.4880    0.0000 O   0  0  0
    4.8773   -0.2053    0.0000 C   0  0  0
    5.8899    0.4387    0.0000 O   0  0  0
    4.9290   -1.4041    0.0000 C   0  0  0
    1.2074    0.3168    0.0000 C   0  0  3
    2.2179    1.5071    0.0000 C   0  0  0
    0.0000    1.5071    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 12 11  1
 12 13  1
 13 14  1
 14 15  2
 14 16  1
 16 17  1
 17 18  1
 17 19  1
 12 20  1
 20 21  1
 21  9  1
 21 22  1
 23 22  1
 23 24  1
 24 25  1
 25 26  2
 25 27  1
 23 28  1
 20 28  1
 28 29  1
 29 30  1
 28 30  1
M  END
> <Name>
Molecule2044

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2066

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4201

> <KregionPAH_Count>
0

> <Molecular_Weight>
424.48467

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2046
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.2535   -9.7611    0.0000 C   0  0  0
    1.5502   -8.7888    0.0000 C   0  0  0
    2.1626   -7.4186    0.0000 C   0  0  0
    1.2830   -6.2026    0.0000 C   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -2.3548    0.7651    0.0000 O   0  0  0
   -0.7500   -1.0323    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  8  7  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 11 13  1
  8 13  1
M  END
> <Name>
Molecule2046

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2068

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2424

> <KregionPAH_Count>
0

> <Molecular_Weight>
184.2753

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2047
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.5934   -4.2039    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  3
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
M  END
> <Name>
Molecule2047

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2069

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2977

> <KregionPAH_Count>
0

> <Molecular_Weight>
117.14788

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2048
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -4.7428   -1.1993    0.0000 N   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 N   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  5 14  1
  9 14  1
M  END
> <Name>
Molecule2048

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2070

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3579

> <KregionPAH_Count>
0

> <Molecular_Weight>
184.19732

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2049
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.6976   -1.0012    0.0000 Cl  0  0  0
    4.0872    0.0320    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.0825    2.3453    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.0907   -2.3426    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
  3 12  1
 12 13  2
M  END
> <Name>
Molecule2049

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2071

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
731

> <KregionPAH_Count>
0

> <Molecular_Weight>
195.60244

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2051
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.3082    7.6484    0.0000 C   0  0  0
    1.3512    8.2418    0.0000 C   0  0  0
    2.6467    7.4840    0.0000 N   0  0  0
    3.9520    8.2248    0.0000 C   0  0  0
    3.9640    9.7255    0.0000 C   0  0  0
    5.0077   10.3178    0.0000 Cl  0  0  0
    2.6346    5.9832    0.0000 C   0  0  0
    1.3293    5.2425    0.0000 C   0  0  0
    1.3173    3.7417    0.0000 C   0  0  0
    0.0120    3.0009    0.0000 N   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  3  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 12 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 11 24  1
 19 24  1
M  END
> <Name>
Molecule2051

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2073

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3473

> <KregionPAH_Count>
0

> <Molecular_Weight>
341.87766

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2053
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.6288    3.1588    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0
   -2.5824    4.9544    0.0000 O   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  5 14  1
  9 14  2
M  END
> <Name>
Molecule2053

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2075

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3418

> <KregionPAH_Count>
0

> <Molecular_Weight>
186.2099

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2055
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule2055

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2077

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2886

> <KregionPAH_Count>
0

> <Molecular_Weight>
153.13538

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2057
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.0178   -4.7292    0.0000 C   0  0  0
    1.7978   -3.5496    0.0000 O   0  0  0
    2.9374   -2.5729    0.0000 C   0  0  0
    4.0691   -2.9718    0.0000 O   0  0  0
    2.6690   -1.1314    0.0000 C   0  0  3
    3.3508    0.0290    0.0000 O   0  0  0
    2.6690    1.2040    0.0000 C   0  0  3
    2.0701    0.1641    0.0000 C   0  0  0
    1.2910    1.2040    0.0000 C   0  0  3
    0.6092    0.0290    0.0000 O   0  0  0
    1.2910   -1.1314    0.0000 C   0  0  0
    0.6949   -2.1729    0.0000 O   0  0  0
    0.5336    2.5012    0.0000 C   0  0  0
   -0.6664    2.4960    0.0000 C   0  0  0
    1.1288    3.5432    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  5  3  1
  5  6  1
  7  6  1
  5  7  1
  7  8  1
  7  9  1
  9 10  1
 10 11  1
  5 11  1
 11 12  2
  9 13  1
 13 14  1
 13 15  1
M  END
> <Name>
Molecule2057

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2079

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3188

> <KregionPAH_Count>
0

> <Molecular_Weight>
214.21516

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2059
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0
   -1.5548   -3.6021    0.0000 O   0  0  0
   -3.8933   -3.7570    0.0000 C   0  0  0
   -4.0312   -5.2379    0.0000 C   0  0  0
   -5.4984   -5.5497    0.0000 S   0  0  0
   -6.2484   -4.2507    0.0000 C   0  0  0
   -5.2447   -3.1360    0.0000 C   0  0  0
   -7.7381   -4.0910    0.0000 N   0  3  0
   -8.2246   -2.9941    0.0000 O   0  0  0
   -8.4452   -5.0606    0.0000 O   0  5  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  2
 10 14  1
 13 15  1
 15 16  2
 15 17  1
  6 18  2
  2 18  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule2059

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2081

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2078

> <KregionPAH_Count>
0

> <Molecular_Weight>
262.2844

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2060
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  3
   -2.0569   -6.4579    0.0000 C   0  0  0
   -0.5569   -6.4578    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  1
 10  9  1
 10 11  1
 11 12  1
 10 12  1
M  END
> <Name>
Molecule2060

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2082

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1966

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.20107

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2061
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    6.2387   -0.8917    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 N   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    3.8969    0.4545    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3064   -4.9494    0.0000 C   0  0  0
   -2.3421   -3.1476    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
 12 13  1
 13 14  1
 13 15  1
M  END
> <Name>
Molecule2061

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2083

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1814

> <KregionPAH_Count>
0

> <Molecular_Weight>
209.2417

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2063
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  3
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
   -0.0031   -3.0008    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -2.3421   -3.1476    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -0.0079   -6.0003    0.0000 C   0  0  0
   -0.0080   -7.5003    0.0000 C   0  0  0
   -1.3070   -8.2503    0.0000 C   0  0  0
   -2.6060   -7.5003    0.0000 C   0  0  0
   -2.6060   -6.0003    0.0000 C   0  0  0
   -3.6452   -5.4003    0.0000 N   0  0  0
  1  2  1
  2  3  1
  4  2  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
 10  9  1
  4 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 19 20  1
M  END
> <Name>
Molecule2063

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2085

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1898

> <KregionPAH_Count>
0

> <Molecular_Weight>
275.3859

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2064
  MOLSOFT 08121118112D

 42 46  0  0  0  0  0  0  0  0999 V2000
    5.8191   -1.7548    0.0000 C   0  0  0
    5.8254   -0.5548    0.0000 C   0  0  0
    4.5671    0.2243    0.0000 C   0  0  3
    4.5439    1.4241    0.0000 O   0  0  0
    4.5671   -1.2660    0.0000 C   0  0  0
    3.2691   -2.0191    0.0000 C   0  0  3
    3.2722   -3.5199    0.0000 O   0  0  0
    4.5730   -4.2685    0.0000 C   0  0  3
    4.5783   -5.7685    0.0000 C   0  0  0
    5.8799   -6.5140    0.0000 C   0  0  3
    7.1763   -5.7595    0.0000 C   0  0  3
    8.2176   -6.3559    0.0000 O   0  0  0
    7.1711   -4.2595    0.0000 C   0  0  3
    8.2083   -3.6559    0.0000 C   0  0  0
    5.8695   -3.5140    0.0000 O   0  0  0
    5.8820   -8.0148    0.0000 N   0  0  0
    4.8440   -8.6169    0.0000 C   0  0  0
    6.9222   -8.6130    0.0000 C   0  0  0
    1.9711   -1.2660    0.0000 C   0  0  0
    0.6891   -2.0191    0.0000 C   0  0  0
    0.6923   -3.2191    0.0000 O   0  0  0
   -0.6089   -1.2660    0.0000 C   0  0  0
   -1.9070   -2.0191    0.0000 C   0  0  0
   -1.9070   -3.2191    0.0000 O   0  0  0
   -3.2050   -1.2660    0.0000 C   0  0  0
   -4.5030   -2.0191    0.0000 C   0  0  0
   -4.5030   -3.2191    0.0000 O   0  0  0
   -5.8010   -1.2660    0.0000 C   0  0  0
   -5.8010    0.2243    0.0000 C   0  0  0
   -4.5030    0.9935    0.0000 C   0  0  0
   -4.5030    2.1935    0.0000 O   0  0  0
   -3.2050    0.2243    0.0000 C   0  0  0
   -1.9070    0.9935    0.0000 C   0  0  0
   -1.9070    2.1935    0.0000 O   0  0  0
   -0.6089    0.2243    0.0000 C   0  0  0
    0.6891    0.9935    0.0000 C   0  0  0
    1.9711    0.2243    0.0000 C   0  0  0
    3.2691    0.9935    0.0000 C   0  0  3
    3.2660    2.4940    0.0000 C   0  0  0
    4.3042    3.0958    0.0000 O   0  0  0
    1.9652    3.2426    0.0000 O   0  0  0
    1.9627    4.4426    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  6  5  1
  6  7  1
  8  7  1
  8  9  1
 10  9  1
 10 11  1
 11 12  1
 11 13  1
 13 14  1
 13 15  1
  8 15  1
 10 16  1
 16 17  1
 16 18  1
  6 19  1
 19 20  2
 20 21  1
 20 22  1
 22 23  1
 23 24  2
 23 25  1
 25 26  2
 26 27  1
 26 28  1
 28 29  2
 29 30  1
 30 31  1
 30 32  2
 25 32  1
 32 33  1
 33 34  2
 33 35  1
 22 35  2
 35 36  1
 36 37  2
 19 37  1
 38 37  1
  3 38  1
 38 39  1
 39 40  2
 39 41  1
 41 42  1
M  END
> <Name>
Molecule2064

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2086

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4316

> <KregionPAH_Count>
0

> <Molecular_Weight>
585.599

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2065
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
M  END
> <Name>
Molecule2065

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2087

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2168

> <KregionPAH_Count>
0

> <Molecular_Weight>
68.11702

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2066
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.5291   -1.3672    0.0000 Cl  0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 11 17  1
  9 18  1
 18 19  2
  6 19  1
M  END
> <Name>
Molecule2066

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2088

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1057

> <KregionPAH_Count>
0

> <Molecular_Weight>
277.70298

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2067
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.2257   -2.6205    0.0000 C   0  0  0
    2.3500   -1.8000    0.0000 C   0  0  0
    2.6200   -0.5600    0.0000 C   0  0  0
    1.7000    0.2700    0.0000 C   0  0  3
    1.1800    1.4000    0.0000 O   0  0  0
   -0.1600    1.8800    0.0000 C   0  0  3
   -1.6100    1.0800    0.0000 C   0  0  3
   -2.5501    1.8258    0.0000 O   0  0  0
   -2.0200   -0.3800    0.0000 C   0  0  0
   -0.7700    0.4300    0.0000 C   0  0  3
   -1.4326   -0.5705    0.0000 C   0  0  0
   -0.6800    3.2900    0.0000 C   0  0  3
   -1.6300    4.4600    0.0000 C   0  0  0
   -0.1400    4.7000    0.0000 O   0  0  0
    0.5000    0.0000    0.0000 C   0  0  3
   -0.7902   -0.7851    0.0000 C   0  0  0
   -0.7648   -1.9848    0.0000 O   0  0  0
    0.2300   -1.3200    0.0000 C   0  0  3
   -0.2465   -2.4214    0.0000 O   0  0  0
    1.1400   -2.1700    0.0000 C   0  0  0
    0.8805   -3.3416    0.0000 O   0  0  0
  1  2  1
  2  3  2
  4  3  1
  4  5  1
  6  5  1
  6  7  1
  7  8  1
  7  9  1
 10  9  1
 10 11  1
 10 12  1
  6 12  1
 12 13  1
 13 14  1
 12 14  1
 10 15  1
  4 15  1
 15 16  1
 16 17  1
 15 18  1
 18 19  1
 18 20  1
  2 20  1
 20 21  2
M  END
> <Name>
Molecule2067

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2089

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4102

> <KregionPAH_Count>
0

> <Molecular_Weight>
296.31569

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2068
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.3394    0.1503    0.0000 O   0  0  0
    1.3000    1.9500    0.0000 O   0  0  0
  1  2  2
  2  3  1
  2  4  1
M  END
> <Name>
Molecule2068

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2090

> <Kazius>
1

> <KaziusExpAmes>
0
0
0
0
0
0

> <KaziusIndex>
613
1937
2224
2850
3161
4192

> <KregionPAH_Count>
0

> <Molecular_Weight>
62.02478

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2070
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
   -2.3331    2.2650    0.0000 C   0  0  0
   -2.8950    1.2046    0.0000 C   0  0  3
   -4.1773    1.9429    0.0000 C   0  0  0
   -5.4597    1.1658    0.0000 C   0  0  0
   -5.4597   -0.2914    0.0000 C   0  0  3
   -4.1773   -1.0298    0.0000 C   0  0  0
   -2.8950   -0.2914    0.0000 C   0  0  3
   -1.5349    0.5440    0.0000 O   0  0  0
   -6.7608   -1.0401    0.0000 C   0  0  0
   -6.7634   -2.2401    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  7  6  1
  2  7  1
  7  8  1
  2  8  1
  5  9  1
  9 10  2
M  END
> <Name>
Molecule2070

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2092

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4177

> <KregionPAH_Count>
0

> <Molecular_Weight>
138.20686

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2071
  MOLSOFT 08121118112D

 17 16  0  0  0  0  0  0  0  0999 V2000
    2.6000   -1.2000    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Cl  0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 P   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  3
    7.7999   -1.2000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 Cl  0  0  0
    3.8760   -0.7669    0.0000 O   0  0  0
    3.8773   -2.2677    0.0000 C   0  0  3
    4.9172   -2.8665    0.0000 C   0  0  0
    2.5786   -3.0200    0.0000 C   0  0  0
    2.5796   -4.2200    0.0000 Cl  0  0  0
  2  1  1
  2  3  1
  3  4  1
  2  5  1
  5  6  1
  6  7  2
  6  8  1
  9  8  1
  9 10  1
  9 11  1
 11 12  1
  6 13  1
 14 13  1
 14 15  1
 14 16  1
 16 17  1
M  END
> <Name>
Molecule2071

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2093

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3952

> <KregionPAH_Count>
0

> <Molecular_Weight>
327.56958

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2073
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.7191   -4.5887    0.0000 C   0  0  0
    1.0157   -3.6164    0.0000 O   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    2.8218   -2.1229    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 N   0  3  0
   -1.0432    3.3727    0.0000 O   0  0  0
    1.0350    3.3761    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  5  9  2
  7 10  1
 10 11  2
 10 12  1
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule2073

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2095

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3202

> <KregionPAH_Count>
0

> <Molecular_Weight>
171.1076

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2074
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  5  0
    2.6003   -1.4977    0.0000 N   0  3  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 S   0  0  0
   -1.3039   -3.7494    0.0000 S   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  0
   -2.6103   -7.1988    0.0000 Cl  0  0  0
   -3.6460   -5.3970    0.0000 Cl  0  0  0
   -0.2688   -5.8520    0.0000 F   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 12 16  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2074

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2096

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
465

> <KregionPAH_Count>
0

> <Molecular_Weight>
300.15726

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2076
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 F   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
  2 11  1
 11 12  2
M  END
> <Name>
Molecule2076

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2098

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1792

> <KregionPAH_Count>
0

> <Molecular_Weight>
168.16826

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2077
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
  8  9  1
M  END
> <Name>
Molecule2077

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2099

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
786

> <KregionPAH_Count>
0

> <Molecular_Weight>
181.44702

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2078
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 I   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -2.5988    1.5004    0.0000 C   0  0  0
   -3.6380    2.1004    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  2
  9 11  1
  6 12  1
 12 13  3
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule2078

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2100

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2353

> <KregionPAH_Count>
0

> <Molecular_Weight>
290.01479

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2080
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    8.8387   -0.8872    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    7.8024   -2.6887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 O   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    5.2024   -2.6932    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
  9 15  1
 15 16  1
M  END
> <Name>
Molecule2080

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2102

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2006

> <KregionPAH_Count>
0

> <Molecular_Weight>
263.11717

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2084
  MOLSOFT 08121118112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 P   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 O   0  0  0
   10.1394    0.1503    0.0000 C   0  0  0
    6.4760   -0.7669    0.0000 O   0  0  0
    6.4770   -1.9669    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  1
  9 13  1
 13 14  1
M  END
> <Name>
Molecule2084

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2106

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2988

> <KregionPAH_Count>
0

> <Molecular_Weight>
223.16352

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2085
  MOLSOFT 08121118112D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -3.6375   -0.9049    0.0000 O   0  0  0
   -2.5951   -3.0039    0.0000 O   0  0  0
   -3.8933   -3.7570    0.0000 C   0  0  0
   -3.8912   -5.2578    0.0000 C   0  0  0
   -5.1894   -6.0109    0.0000 C   0  0  0
   -5.1872   -7.5117    0.0000 C   0  0  0
   -6.4836   -8.2663    0.0000 C   0  0  0
   -6.4784   -9.7663    0.0000 C   0  0  0
   -5.1768  -10.5118    0.0000 C   0  0  0
   -3.8804   -9.7573    0.0000 C   0  0  0
   -3.8856   -8.2573    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -3.0008    0.0000 C   0  0  0
   -1.2978   -3.7529    0.0000 C   0  0  0
   -1.2955   -5.2529    0.0000 C   0  0  0
    0.0048   -6.0009    0.0000 C   0  0  0
    1.3026   -5.2488    0.0000 C   0  0  0
    1.3002   -3.7488    0.0000 C   0  0  0
    2.6051   -5.9945    0.0000 N   0  3  0
    3.6425   -5.3913    0.0000 O   0  0  0
    2.6091   -7.1945    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  3  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  1
  9 11  2
 11 12  1
 12 13  2
 12 14  1
 14 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
 24 11  1
 24  5  1
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 28 29  1
 29 30  2
 25 30  1
 29 31  1
 31 32  2
 31 33  1
M  CHG  2  31   1  33  -1
M  END
> <Name>
Molecule2085

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2107

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2409

> <KregionPAH_Count>
0

> <Molecular_Weight>
448.46786

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2086
  MOLSOFT 08121118112D

 23 28  0  0  0  0  0  0  0  0999 V2000
    6.4347    0.6245    0.0000 O   0  0  0
    5.4100    0.0000    0.0000 C   0  0  0
    5.3800   -1.6100    0.0000 C   0  0  0
    4.1300   -2.3100    0.0000 C   0  0  0
    2.8700   -1.5700    0.0000 C   0  0  0
    2.8700   -0.1400    0.0000 C   0  0  0
    4.0900    0.6500    0.0000 C   0  0  0
    1.5200    0.6100    0.0000 C   0  0  0
    1.5200    2.0800    0.0000 C   0  0  0
    0.2700    2.7900    0.0000 C   0  0  0
   -0.9900    2.0400    0.0000 C   0  0  0
   -2.2400    2.7900    0.0000 C   0  0  0
   -3.5500    2.0400    0.0000 C   0  0  0
   -3.5500    0.5600    0.0000 C   0  0  0
   -4.7600   -0.1400    0.0000 C   0  0  0
   -4.7600   -1.6500    0.0000 C   0  0  0
   -3.5000   -2.3100    0.0000 C   0  0  0
   -2.2000   -1.6100    0.0000 C   0  0  0
   -0.9400   -2.3100    0.0000 C   0  0  0
    0.3100   -1.5700    0.0000 C   0  0  0
    0.3100   -0.1000    0.0000 C   0  0  0
   -0.9900    0.6100    0.0000 C   0  0  0
   -2.2400   -0.1400    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
  5 20  1
 20 21  2
  8 21  1
 21 22  1
 11 22  1
 22 23  2
 14 23  1
 18 23  1
M  END
> <Name>
Molecule2086

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2108

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2567

> <KregionPAH_Count>
1

> <Molecular_Weight>
292.33007

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2087
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 O   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2928    2.6973    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
 10 11  1
 11 12  2
  6 12  1
 12 13  1
  2 13  1
 13 14  2
M  END
> <Name>
Molecule2087

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2109

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2521

> <KregionPAH_Count>
0

> <Molecular_Weight>
188.17942

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2088
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  1
M  END
> <Name>
Molecule2088

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2110

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2315

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.58686

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2089
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 Cl  0  0  0
    0.2609    1.3502    0.0000 Cl  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Cl  0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
    3.6391   -0.6002    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  5  7  1
  5  8  1
M  END
> <Name>
Molecule2089

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2111

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
591

> <KregionPAH_Count>
0

> <Molecular_Weight>
236.7394

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
12

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2091
  MOLSOFT 08121118112D

  9 10  0  0  0  0  0  0  0  0999 V2000
   -0.1319   -0.5068    0.0000 C   0  0  0
   -0.1225   -1.7068    0.0000 C   0  0  0
   -1.4111   -2.4655    0.0000 C   0  0  3
   -2.7137   -1.7522    0.0000 C   0  0  0
   -3.9387   -2.5121    0.0000 C   0  0  3
   -2.2485   -2.4655    0.0000 C   0  0  0
   -1.4111   -3.9077    0.0000 C   0  0  3
   -2.6361   -4.6675    0.0000 C   0  0  0
   -3.9077   -3.9387    0.0000 C   0  0  0
  1  2  2
  3  2  1
  3  4  1
  5  4  1
  5  6  1
  7  6  1
  3  7  1
  7  8  1
  8  9  2
  5  9  1
M  END
> <Name>
Molecule2091

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2113

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4067

> <KregionPAH_Count>
0

> <Molecular_Weight>
120.19158

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2092
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
M  END
> <Name>
Molecule2092

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2114

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3986

> <KregionPAH_Count>
0

> <Molecular_Weight>
138.12404

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2093
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 S   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    6.2391   -0.6002    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  2
  5  8  1
M  END
> <Name>
Molecule2093

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2115

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2556

> <KregionPAH_Count>
0

> <Molecular_Weight>
139.17345

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2094
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
M  END
> <Name>
Molecule2094

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2116

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3057

> <KregionPAH_Count>
0

> <Molecular_Weight>
137.17903

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2095
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -3.6267    2.9927    0.0000 C   0  0  0
   -3.6187    1.4919    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 S   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -4.9300    3.7369    0.0000 C   0  0  3
   -5.6094    4.9856    0.0000 C   0  0  0
   -6.3505    3.6815    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
  6 10  1
 10 11  2
  3 11  1
 12  1  1
 12 13  1
 13 14  1
 12 14  1
M  END
> <Name>
Molecule2095

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2117

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3331

> <KregionPAH_Count>
0

> <Molecular_Weight>
207.24896

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2098
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
M  END
> <Name>
Molecule2098

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2120

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2800

> <KregionPAH_Count>
0

> <Molecular_Weight>
122.1644

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2099
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -3.5737   -3.3991    0.0000 C   0  0  0
   -2.5225   -2.8202    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -4.7428    1.4191    0.0000 O   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 O   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  3
    1.1708   -2.0228    0.0000 C   0  0  0
    1.1661   -3.2228    0.0000 C   0  0  0
    3.7709   -2.0306    0.0000 C   0  0  0
    5.0733   -1.2849    0.0000 C   0  0  0
    6.1107   -1.8879    0.0000 O   0  0  0
    5.0772   -0.0849    0.0000 O   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 13 12  1
 13 14  1
 14 15  1
 13 16  1
 16 17  1
 17 18  2
 17 19  1
 13 20  1
  9 20  2
 20 21  1
 21 22  1
  3 22  1
  8 22  2
M  END
> <Name>
Molecule2099

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2121

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
806

> <KregionPAH_Count>
0

> <Molecular_Weight>
303.35294

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2101
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.8218   -2.1229    0.0000 O   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 N   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
    1.0157   -3.6164    0.0000 N   0  0  0
    1.7701   -4.8981    0.0000 C   0  0  0
    0.7625   -6.0093    0.0000 C   0  0  0
   -0.6056   -5.3944    0.0000 N   0  0  0
   -0.4436   -3.9032    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  3  7  1
  2  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  8 12  1
M  END
> <Name>
Molecule2101

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2123

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3581

> <KregionPAH_Count>
0

> <Molecular_Weight>
162.14874

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2102
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
M  END
> <Name>
Molecule2102

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2124

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3086

> <KregionPAH_Count>
0

> <Molecular_Weight>
88.06536

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
2

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2103
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.7889    0.0269    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.3560   -1.3452    0.0000 Cl  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
 10 11  1
  2 11  2
M  END
> <Name>
Molecule2103

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2125

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4276

> <KregionPAH_Count>
0

> <Molecular_Weight>
167.59564

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2104
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  6  8  1
  2  8  1
  8  9  2
M  END
> <Name>
Molecule2104

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2126

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1143

> <KregionPAH_Count>
0

> <Molecular_Weight>
128.17228

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2111
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  5  0
    2.6003   -1.4977    0.0000 N   0  3  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.3471   -5.8487    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2111

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2133

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1290

> <KregionPAH_Count>
0

> <Molecular_Weight>
177.15678

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2112
  MOLSOFT 08121118112D

 24 29  0  0  0  0  0  0  0  0999 V2000
   -2.4485   -4.2008    0.0000 C   0  0  0
   -1.3985   -3.6200    0.0000 O   0  0  0
   -1.3700   -2.1200    0.0000 C   0  0  0
   -2.7100   -1.3200    0.0000 C   0  0  0
   -2.7100    0.2000    0.0000 C   0  0  0
   -3.8200    1.2300    0.0000 O   0  0  0
   -3.2100    2.6100    0.0000 C   0  0  3
   -3.5500    4.1300    0.0000 O   0  0  0
   -2.2500    4.9000    0.0000 C   0  0  3
   -0.8000    5.3900    0.0000 O   0  0  0
   -1.0700    3.9100    0.0000 C   0  0  3
   -1.6800    2.4500    0.0000 C   0  0  3
   -1.3700    0.9700    0.0000 C   0  0  0
    0.0000    0.2000    0.0000 C   0  0  0
    1.3300    0.9700    0.0000 O   0  0  0
    2.6700    0.2000    0.0000 C   0  0  0
    3.7086    0.8011    0.0000 O   0  0  0
    2.6700   -1.3200    0.0000 C   0  0  0
    1.3300   -2.1200    0.0000 C   0  0  0
    1.6400   -3.6100    0.0000 C   0  0  0
    3.1600   -3.7600    0.0000 C   0  0  0
    3.7800   -2.3500    0.0000 C   0  0  0
    4.9551   -2.1066    0.0000 O   0  0  0
    0.0000   -1.3600    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  9  8  1
  9 10  1
 11 10  1
  9 11  1
 11 12  1
  7 12  1
 12 13  1
  5 13  2
 13 14  1
 14 15  1
 15 16  1
 16 17  2
 16 18  1
 18 19  2
 19 20  1
 20 21  1
 21 22  1
 18 22  1
 22 23  2
 19 24  1
  3 24  1
 14 24  2
M  END
> <Name>
Molecule2112

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2134

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2207

> <KregionPAH_Count>
0

> <Molecular_Weight>
328.27297

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2113
  MOLSOFT 08121118112D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.9299    9.1484    0.0000 C   0  0  0
    5.8920    8.5461    0.0000 C   0  0  0
    4.8516    9.1441    0.0000 C   0  0  0
    5.8945    7.0453    0.0000 C   0  0  0
    4.5964    6.2919    0.0000 C   0  0  0
    4.5988    4.7911    0.0000 C   0  0  0
    3.3007    4.0378    0.0000 C   0  0  3
    2.2604    4.6358    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    0.8030   -0.3650    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  3
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  3
   -5.2209   -2.4390    0.0000 O   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3
   -1.6930    0.8167    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    2.0413    2.9885    0.0000 C   0  0  0
   -1.6735   -3.3262    0.0000 O   0  0  0
   -0.6325   -3.9230    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  1
 10 11  1
 12 11  1
 12 13  1
 13 14  1
 14 15  2
 16 15  1
 16 17  1
 18 17  1
 18 19  1
 18 20  1
 20 21  1
 22 21  1
 16 22  1
 22 23  1
 22 24  1
 13 24  1
 24 25  1
 25 26  1
 27 26  1
  9 27  1
 12 27  1
 27 28  1
 16 29  1
 29 30  1
M  END
> <Name>
Molecule2113

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2135

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2681

> <KregionPAH_Count>
0

> <Molecular_Weight>
418.65233

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
3

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2115
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
M  END
> <Name>
Molecule2115

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2137

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4159

> <KregionPAH_Count>
0

> <Molecular_Weight>
147.99002

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2116
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 N   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
M  END
> <Name>
Molecule2116

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2138

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1106

> <KregionPAH_Count>
0

> <Molecular_Weight>
73.13684

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2117
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
   -5.3950   -4.4193    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  6 19  1
 19 20  1
  9 20  1
 20 21  2
 12 21  1
 16 21  1
M  END
> <Name>
Molecule2117

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2139

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3100

> <KregionPAH_Count>
1

> <Molecular_Weight>
266.33585

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2118
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  2
  2  9  1
  9 10  1
M  END
> <Name>
Molecule2118

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2140

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3365

> <KregionPAH_Count>
0

> <Molecular_Weight>
136.19428

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2121
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -3.9579   -3.4569    0.0000 C   0  0  0
   -4.9980   -2.8585    0.0000 C   0  0  0
   -6.0362   -3.4604    0.0000 O   0  0  0
   -4.9998   -1.3577    0.0000 N   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    2.4694    2.7388    0.0000 O   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 15 17  2
  8 17  1
 11 17  1
  9 18  2
  5 18  1
M  END
> <Name>
Molecule2121

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2143

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3082

> <KregionPAH_Count>
0

> <Molecular_Weight>
239.26922

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2122
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.3471   -5.8487    0.0000 O   0  0  0
   -0.2688   -5.8520    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 11 13  1
M  END
> <Name>
Molecule2122

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2144

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2758

> <KregionPAH_Count>
0

> <Molecular_Weight>
200.61896

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2123
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -1.1105   -4.4061    0.0000 O   0  5  0
   -2.1451   -3.7981    0.0000 N   0  3  0
   -3.1887   -4.3905    0.0000 O   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  8 17  1
 12 17  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2123

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2145

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2139

> <KregionPAH_Count>
0

> <Molecular_Weight>
223.22676

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2124
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  1
  5  6  1
M  END
> <Name>
Molecule2124

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2146

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1339

> <KregionPAH_Count>
0

> <Molecular_Weight>
147.4308

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2126
  MOLSOFT 08121118112D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.2604    4.6358    0.0000 C   0  0  0
    3.3007    4.0378    0.0000 C   0  0  3
    4.5988    4.7911    0.0000 C   0  0  0
    4.5964    6.2919    0.0000 C   0  0  0
    5.8945    7.0453    0.0000 C   0  0  0
    5.8925    8.2453    0.0000 O   0  0  0
    6.9348    6.4473    0.0000 O   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    0.8030   -0.3650    0.0000 C   0  0  3
   -0.4380    0.3285    0.0000 C   0  0  3
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    2.0413    2.9885    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3
   -1.6930    0.8167    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  3
   -5.2209   -2.4390    0.0000 O   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  3
   -0.4197   -2.5550    0.0000 C   0  0  0
    0.8212   -1.8067    0.0000 C   0  0  0
    1.8698   -2.3902    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  2  8  1
  8  9  1
  9 10  1
 11 10  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 16 15  1
  8 16  1
 11 16  1
 16 17  1
 13 18  1
 18 19  1
 18 20  1
 20 21  1
 22 21  1
 22 23  1
 22 24  1
 25 24  1
 18 25  1
 25 26  1
 26 27  1
 12 27  1
 27 28  2
M  END
> <Name>
Molecule2126

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2148

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1559

> <KregionPAH_Count>
0

> <Molecular_Weight>
390.55611

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
3

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2127
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -6.2395    3.5946    0.0000 N   0  0  0
   -3.9014    3.7484    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -1.3042    3.7556    0.0000 N   0  3  0
   -1.3079    4.9556    0.0000 O   0  0  0
   -0.2630    3.1591    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
 14 15  1
 15 16  2
 15 17  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule2127

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2149

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2901

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.23464

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2129
  MOLSOFT 08121118112D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.8840    6.6881    0.0000 C   0  0  0
    5.8799    5.4881    0.0000 C   0  0  3
    4.5783    4.7426    0.0000 O   0  0  0
    4.5730    3.2426    0.0000 C   0  0  3
    5.8695    2.4881    0.0000 C   0  0  0
    7.1711    3.2336    0.0000 C   0  0  3
    8.2083    2.6300    0.0000 N   0  0  0
    7.1763    4.7336    0.0000 C   0  0  3
    8.2176    5.3300    0.0000 O   0  0  0
    3.2722    2.4940    0.0000 O   0  0  0
    3.2691    0.9935    0.0000 C   0  0  3
    4.5671    0.2243    0.0000 C   0  0  0
    4.5671   -1.2660    0.0000 C   0  0  3
    4.5389   -2.4656    0.0000 O   0  0  0
    3.2691   -2.0191    0.0000 C   0  0  0
    1.9711   -1.2660    0.0000 C   0  0  0
    0.6891   -2.0191    0.0000 C   0  0  0
    0.6923   -3.2191    0.0000 O   0  0  0
   -0.6089   -1.2660    0.0000 C   0  0  0
   -1.9070   -2.0191    0.0000 C   0  0  0
   -1.9070   -3.2191    0.0000 O   0  0  0
   -3.2050   -1.2660    0.0000 C   0  0  0
   -4.5030   -2.0191    0.0000 C   0  0  0
   -5.8010   -1.2660    0.0000 C   0  0  0
   -5.8010    0.2243    0.0000 C   0  0  0
   -4.5030    0.9935    0.0000 C   0  0  0
   -3.2050    0.2243    0.0000 C   0  0  0
   -1.9070    0.9935    0.0000 C   0  0  0
   -1.9070    2.1935    0.0000 O   0  0  0
   -0.6089    0.2243    0.0000 C   0  0  0
    0.6891    0.9935    0.0000 C   0  0  0
    0.6923    2.1935    0.0000 O   0  0  0
    1.9711    0.2243    0.0000 C   0  0  0
    5.8296   -0.4930    0.0000 C   0  0  0
    5.8288    0.7070    0.0000 O   0  0  0
    6.8694   -1.0919    0.0000 C   0  0  0
  2  1  1
  2  3  1
  4  3  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  2  8  1
  8  9  1
  4 10  1
 11 10  1
 11 12  1
 13 12  1
 13 14  1
 13 15  1
 15 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  1
 20 21  2
 20 22  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 22 27  1
 27 28  1
 28 29  2
 28 30  1
 19 30  2
 30 31  1
 31 32  1
 31 33  2
 11 33  1
 16 33  1
 13 34  1
 34 35  2
 34 36  1
M  END
> <Name>
Molecule2129

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2151

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3167

> <KregionPAH_Count>
0

> <Molecular_Weight>
497.49387

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2136
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -3.0008    0.0000 C   0  0  0
   -1.2978   -3.7529    0.0000 C   0  0  0
   -1.2955   -5.2529    0.0000 C   0  0  0
    0.0048   -6.0009    0.0000 C   0  0  0
    0.0067   -7.2009    0.0000 N   0  0  0
    1.3026   -5.2488    0.0000 C   0  0  0
    2.3428   -5.8471    0.0000 C   0  0  0
    1.3002   -3.7488    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  1
 13 15  2
  8 15  1
M  END
> <Name>
Molecule2136

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2158

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1658

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.27559

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2137
  MOLSOFT 08121118112D

 20 19  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 N   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.4393    0.5997    0.0000 O   0  0  0
   10.3999   -1.2000    0.0000 O   0  0  0
    7.8030   -1.5008    0.0000 C   0  0  0
    9.1038   -2.2494    0.0000 C   0  0  0
    9.1063   -3.4494    0.0000 O   0  0  0
   10.1420   -1.6476    0.0000 O   0  0  0
    3.9031    2.2508    0.0000 C   0  0  0
    5.2039    2.9994    0.0000 C   0  0  0
    5.2063    4.1994    0.0000 O   0  0  0
    6.2421    2.3976    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
  8 13  1
 13 14  1
 14 15  2
 14 16  1
  5 17  1
 17 18  1
 18 19  2
 18 20  1
M  END
> <Name>
Molecule2137

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2159

> <Kazius>
1

> <KaziusExpAmes>
0
0
0

> <KaziusIndex>
3566
4187
4301

> <KregionPAH_Count>
0

> <Molecular_Weight>
292.24264

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2138
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
   11.5883   -0.4093    0.0000 C   0  0  0
   10.2378   -0.0031    0.0000 C   0  0  0
    9.2108   -0.9696    0.0000 C   0  0  0
    9.5342   -2.3424    0.0000 C   0  0  0
    8.5085   -3.3115    0.0000 N   0  0  0
    8.8341   -4.6844    0.0000 C   0  0  0
    7.8163   -5.6606    0.0000 C   0  0  0
    6.4621   -5.2670    0.0000 C   0  0  0
    5.4443   -6.2432    0.0000 C   0  0  0
    5.7807   -7.6130    0.0000 C   0  0  0
    7.1350   -8.0066    0.0000 C   0  0  0
    8.1528   -7.0304    0.0000 C   0  0  0
    9.5070   -7.4240    0.0000 N   0  0  0
   10.5080   -6.4519    0.0000 C   0  0  0
   11.8789   -6.8414    0.0000 C   0  0  0
   12.8968   -5.8652    0.0000 C   0  0  0
   12.5604   -4.4954    0.0000 C   0  0  0
   11.2061   -4.1018    0.0000 C   0  0  0
   10.1716   -5.0821    0.0000 C   0  0  0
   10.8848   -2.7485    0.0000 C   0  0  0
   11.9118   -1.7820    0.0000 C   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  7 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  6 19  1
 14 19  1
  4 20  1
 20 21  2
  1 21  1
  1 23  1
 22 23  2
 22 24  2
M  CHG  2  22   1  24  -1
M  END
> <Name>
Molecule2138

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2160

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2102

> <KregionPAH_Count>
0

> <Molecular_Weight>
311.34002

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2139
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    0.8485   -1.9823    0.0000 O   0  0  0
    2.0085   -2.2897    0.0000 C   0  0  0
    2.4102   -3.7558    0.0000 C   0  0  0
    3.8161   -4.0973    0.0000 C   0  0  0
    4.8605   -3.0529    0.0000 C   0  0  0
    4.4588   -1.6068    0.0000 C   0  0  0
    5.5434   -0.4619    0.0000 C   0  0  0
    5.1015    0.9440    0.0000 C   0  0  0
    6.1861    2.0486    0.0000 C   0  0  0
    7.6322    1.6871    0.0000 C   0  0  0
    8.6766    2.7918    0.0000 C   0  0  0
    8.2749    4.1977    0.0000 C   0  0  0
    6.8288    4.5592    0.0000 C   0  0  0
    5.7442    3.4947    0.0000 C   0  0  0
    4.3383    3.8563    0.0000 C   0  0  0
    3.9366    5.3024    0.0000 C   0  0  0
    2.4905    5.7041    0.0000 C   0  0  0
    1.4059    4.5994    0.0000 C   0  0  0
    1.8478    3.1332    0.0000 C   0  0  0
    3.2939    2.7516    0.0000 C   0  0  0
    3.6956    1.3256    0.0000 C   0  0  0
    2.6512    0.2410    0.0000 C   0  0  0
    3.0529   -1.2453    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 15 20  1
 20 21  2
  8 21  1
 21 22  1
 22 23  2
  2 23  1
  6 23  1
M  END
> <Name>
Molecule2139

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2161

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1841

> <KregionPAH_Count>
0

> <Molecular_Weight>
294.34596

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2141
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 C   0  0  0
   -3.6375    0.9049    0.0000 O   0  0  0
   -2.5951    3.0039    0.0000 C   0  0  0
   -1.2935    3.7495    0.0000 C   0  0  0
   -1.2883    5.2495    0.0000 C   0  0  0
   -2.5848    6.0040    0.0000 C   0  0  0
   -3.8864    5.2585    0.0000 C   0  0  0
   -3.8915    3.7585    0.0000 C   0  0  0
   -4.9329    3.1621    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
  6 16  1
 16 17  1
 16 18  2
  3 18  1
M  END
> <Name>
Molecule2141

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2163

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2816

> <KregionPAH_Count>
0

> <Molecular_Weight>
244.24267

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2142
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988   -1.5004    0.0000 C   0  0  0
   -3.6384   -0.9011    0.0000 C   0  0  0
   -2.5984   -2.7004    0.0000 C   0  0  0
   -3.6377   -2.1009    0.0000 C   0  0  0
    0.0000    3.0008    0.0000 C   0  0  0
    1.0388    3.6015    0.0000 C   0  0  0
   -1.0394    3.6005    0.0000 C   0  0  0
   -0.0006    4.2008    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  3  9  1
  8 10  1
 10 11  1
 10 12  1
 10 13  1
  5 14  1
 14 15  1
 14 16  1
 14 17  1
M  END
> <Name>
Molecule2142

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2164

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3744

> <KregionPAH_Count>
0

> <Molecular_Weight>
234.37703

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2143
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -2.3778    2.4403    0.0000 C   0  0  0
   -2.0045    1.2999    0.0000 N   0  0  0
   -2.8792    0.0850    0.0000 C   0  0  0
   -4.0792    0.0850    0.0000 N   0  0  0
   -2.0045   -1.1298    0.0000 N   0  0  0
   -0.5831   -0.6682    0.0000 C   0  0  0
    0.7168   -1.4214    0.0000 N   0  0  0
    1.9924   -0.6682    0.0000 C   0  0  0
    3.3044   -1.4214    0.0000 C   0  0  0
    4.6043   -0.6682    0.0000 N   0  0  0
    4.6043    0.8382    0.0000 C   0  0  0
    3.3044    1.5915    0.0000 C   0  0  0
    1.9924    0.8382    0.0000 C   0  0  0
    0.7168    1.5915    0.0000 C   0  0  0
   -0.5831    0.8382    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  8 13  2
 13 14  1
 14 15  2
  2 15  1
  6 15  1
M  END
> <Name>
Molecule2143

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2165

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2389

> <KregionPAH_Count>
0

> <Molecular_Weight>
199.21196

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2145
  MOLSOFT 08121118112D

  6  6  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 S   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 N   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  2  6  1
M  END
> <Name>
Molecule2145

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2167

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
366

> <KregionPAH_Count>
0

> <Molecular_Weight>
102.15813

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2146
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.6003   -1.4978    0.0000 N   0  0  0
   -3.6387   -0.8963    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  6  9  2
  2  9  1
  9 10  1
M  END
> <Name>
Molecule2146

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2168

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2152

> <KregionPAH_Count>
0

> <Molecular_Weight>
137.17903

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2150
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -5.1933    2.7032    0.0000 C   0  0  0
   -5.1950    1.5032    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 10 17  1
 17 18  1
 18 19  2
 18 20  1
  7 20  1
 20 21  2
  3 21  1
M  END
> <Name>
Molecule2150

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2172

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1016

> <KregionPAH_Count>
0

> <Molecular_Weight>
284.26347

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2151
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -1.8483   -7.1406    0.0000 C   0  0  0
   -1.8554   -5.9407    0.0000 C   0  0  0
   -0.5605   -5.1818    0.0000 C   0  0  0
   -0.5694   -3.6810    0.0000 C   0  0  0
    0.7255   -2.9221    0.0000 O   0  0  0
    0.7168   -1.4214    0.0000 C   0  0  0
    1.9924   -0.6682    0.0000 C   0  0  0
    3.3044   -1.4214    0.0000 O   0  0  0
    4.6043   -0.6682    0.0000 C   0  0  0
    5.6440   -1.2674    0.0000 O   0  0  0
    4.6043    0.8382    0.0000 C   0  0  0
    3.3044    1.5915    0.0000 C   0  0  0
    1.9924    0.8382    0.0000 C   0  0  0
    0.7168    1.5915    0.0000 C   0  0  0
   -0.5831    0.8382    0.0000 C   0  0  0
   -2.0045    1.2999    0.0000 C   0  0  0
   -2.8792    0.0850    0.0000 C   0  0  0
   -2.0045   -1.1298    0.0000 O   0  0  0
   -0.5831   -0.6682    0.0000 C   0  0  0
   -2.8983   -5.3471    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
  7 13  1
 13 14  2
 14 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  1
  6 19  1
 15 19  2
  2 20  1
M  END
> <Name>
Molecule2151

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2173

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1747

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.27995

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2152
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -3.0008    0.0000 C   0  0  0
   -1.0388   -3.6015    0.0000 F   0  0  0
    1.0394   -3.6005    0.0000 F   0  0  0
    0.0006   -4.2008    0.0000 F   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  1
  8 10  1
  8 11  1
M  END
> <Name>
Molecule2152

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2174

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2584

> <KregionPAH_Count>
0

> <Molecular_Weight>
161.12444

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2155
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.8218   -2.1229    0.0000 O   0  5  0
    1.6281   -2.2462    0.0000 N   0  3  0
    1.1385   -3.3418    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 C   0  0  0
   -1.3040    3.5228    0.0000 C   0  0  0
   -1.3071    5.0236    0.0000 C   0  0  0
   -1.3096    6.2236    0.0000 N   0  0  0
   -2.6024    2.7701    0.0000 C   0  0  0
   -3.6406    2.1682    0.0000 N   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  3
  8 11  1
 11 12  3
  6 13  2
 13 14  1
  4 14  2
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2155

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2177

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2070

> <KregionPAH_Count>
0

> <Molecular_Weight>
189.12772

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2158
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3064   -4.9494    0.0000 O   0  0  0
   -2.3421   -3.1476    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  2
  3  9  1
  9 10  1
 10 11  1
 11 12  2
 11 13  1
M  END
> <Name>
Molecule2158

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2180

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
983

> <KregionPAH_Count>
0

> <Molecular_Weight>
180.20378

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2159
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
  8 11  1
 11 12  2
  5 12  1
M  END
> <Name>
Molecule2159

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2181

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3117

> <KregionPAH_Count>
0

> <Molecular_Weight>
166.17389

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2160
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    8.2152  -12.0449    0.0000 O   0  0  0
    7.3283  -11.0772    0.0000 C   0  0  0
    7.8209   -9.5112    0.0000 C   0  0  3
    9.1023   -9.2266    0.0000 O   0  0  0
    6.7117   -8.3008    0.0000 C   0  0  0
    7.2043   -6.7348    0.0000 N   0  0  0
    6.0951   -5.5244    0.0000 N   0  3  0
    5.2082   -4.5567    0.0000 N   0  5  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
  6  7  2
  7  8  2
M  CHG  2   7   1   8  -1
M  END
> <Name>
Molecule2160

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1
1

> <HansenIndex>
2182
5588

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3120

> <KregionPAH_Count>
0

> <Molecular_Weight>
117.10657

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2161
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.5291   -1.3672    0.0000 N   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -5.1862   -2.7091    0.0000 Cl  0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  1
 12 14  2
  7 14  1
  5 15  1
 15 16  2
  2 16  1
 16 17  1
M  END
> <Name>
Molecule2161

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2183

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2263

> <KregionPAH_Count>
0

> <Molecular_Weight>
269.1266

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2162
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.0907   -2.3426    0.0000 O   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    4.0872    0.0382    0.0000 S   0  0  0
    4.8208    1.3475    0.0000 C   0  0  0
    6.3207    1.3698    0.0000 C   0  0  0
    7.0514    2.6798    0.0000 C   0  0  0
    6.2823    3.9676    0.0000 C   0  0  0
    4.7825    3.9454    0.0000 C   0  0  0
    4.0518    2.6354    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.0825    2.3453    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
  5 10  1
  3 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  2 18  1
 13 18  1
M  END
> <Name>
Molecule2162

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2184

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
549

> <KregionPAH_Count>
0

> <Molecular_Weight>
261.3394

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2163
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  3
   -1.9792   -5.0003    0.0000 C   0  0  0
   -2.7246   -3.6987    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
 10  9  1
 10 11  1
 11 12  1
 10 12  1
M  END
> <Name>
Molecule2163

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2185

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3655

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.20108

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2164
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.6405   -3.2863    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.0464    3.5682    0.0000 N   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    4.2483    0.9031    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 N   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
   -4.5551    0.9006    0.0000 C   0  0  0
   -5.8590    0.1594    0.0000 C   0  0  0
   -7.1530    0.9181    0.0000 C   0  0  0
   -7.1430    2.4181    0.0000 C   0  0  0
   -5.8390    3.1594    0.0000 C   0  0  0
   -4.5450    2.4007    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  4  9  1
  9 10  1
  5 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  2 16  1
 11 16  1
 13 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
M  END
> <Name>
Molecule2164

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2186

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3806

> <KregionPAH_Count>
0

> <Molecular_Weight>
289.33449

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2165
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.7876   -1.5212    0.0000 O   0  0  0
   -7.7817   -2.7212    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 11 14  1
 14 15  2
  8 15  1
  6 16  1
 16 17  2
  3 17  1
M  END
> <Name>
Molecule2165

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2187

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1829

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.2744

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2169
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
M  END
> <Name>
Molecule2169

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2191

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1414

> <KregionPAH_Count>
0

> <Molecular_Weight>
93.12648

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2170
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    2.6031   -1.5008    0.0000 C   0  0  0
    3.6432   -2.0994    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  1
  7  8  1
M  END
> <Name>
Molecule2170

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2192

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
103

> <KregionPAH_Count>
0

> <Molecular_Weight>
117.1894

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2171
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -4.0059    3.1443    0.0000 O   0  5  0
   -4.3418    1.9923    0.0000 N   0  3  0
   -5.5075    1.7075    0.0000 O   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    3.0102    3.7799    0.0000 N   0  0  0
    4.1792    4.0510    0.0000 O   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 13 16  1
 16 17  2
 17 18  1
 18 19  2
  4 19  1
 19 20  1
  7 20  1
 20 21  2
 10 21  1
 16 21  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2171

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2193

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
445

> <KregionPAH_Count>
1

> <Molecular_Weight>
276.24631

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2173
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    7.5805   -4.2220    0.0000 O   0  0  0
    6.3873   -4.3492    0.0000 C   0  0  0
    5.5026   -3.1368    0.0000 C   0  0  3
    5.9888   -2.0397    0.0000 O   0  0  0
    4.0102   -3.2959    0.0000 C   0  0  3
    3.5241   -4.3930    0.0000 O   0  0  0
    3.1255   -2.0835    0.0000 C   0  0  3
    3.6117   -0.9864    0.0000 O   0  0  0
    1.6332   -2.2426    0.0000 C   0  0  3
    1.1470   -3.3397    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 S   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
   -1.6332   -2.2426    0.0000 N   0  0  0
   -2.8264   -2.1154    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
  5  7  1
  7  8  1
  7  9  1
  9 10  1
  9 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 11 15  1
 15 16  1
 16 17  2
M  END
> <Name>
Molecule2173

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2195

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1424

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.28744

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2176
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  2
 10 11  1
 11 12  1
 11 13  2
  6 13  1
M  END
> <Name>
Molecule2176

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2198

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3348

> <KregionPAH_Count>
0

> <Molecular_Weight>
180.24353

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2177
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    2.0413    2.9885    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    0.8030    2.5185    0.0000 C   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -5.2209   -2.4390    0.0000 O   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
    0.8212   -1.8067    0.0000 C   0  0  0
    0.8030   -0.3650    0.0000 C   0  0  3
    2.0440    0.3467    0.0000 C   0  0  3
    4.5625    0.3285    0.0000 C   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    3.2968    3.7367    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  2
  6 12  1
 12 13  1
 13 14  1
 15 14  1
 15  5  1
 15 16  1
  2 16  1
 16 17  1
 17 18  1
 19 18  1
  2 19  1
 19 20  1
M  END
> <Name>
Molecule2177

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2199

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1095

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.36608

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2178
  MOLSOFT 08121118112D

 31 36  0  0  0  0  0  0  0  0999 V2000
   -3.6917   -4.8043    0.0000 C   0  0  0
   -3.6956   -3.6043    0.0000 C   0  0  0
   -2.6581   -3.0012    0.0000 O   0  0  0
   -4.9980   -2.8585    0.0000 N   0  0  0
   -4.9998   -1.3577    0.0000 N   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -6.2964   -3.6113    0.0000 C   0  0  0
   -6.3018   -5.0431    0.0000 C   0  0  0
   -7.5097   -5.7595    0.0000 C   0  0  0
   -8.7749   -5.0471    0.0000 C   0  0  0
   -8.7772   -3.6182    0.0000 C   0  0  0
  -10.0058   -2.9057    0.0000 C   0  0  0
  -11.2321   -3.6222    0.0000 C   0  0  0
  -12.4790   -2.9098    0.0000 C   0  0  0
  -13.7419   -3.6263    0.0000 C   0  0  0
  -13.7395   -5.0552    0.0000 C   0  0  0
  -12.4743   -5.7676    0.0000 C   0  0  0
  -11.2297   -5.0511    0.0000 C   0  0  0
   -7.5144   -2.9016    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  9 17  1
 12 17  1
 10 18  2
  6 18  1
  4 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  1
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 28 29  1
 29 30  2
 22 30  1
 25 30  1
 23 31  2
 19 31  1
M  END
> <Name>
Molecule2178

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2200

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2785

> <KregionPAH_Count>
0

> <Molecular_Weight>
402.48708

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2180
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
    6.2704    5.3415    0.0000 C   0  0  0
    5.2377    5.9527    0.0000 N   0  0  0
    3.9294    5.2172    0.0000 C   0  0  0
    2.6375    5.9794    0.0000 C   0  0  0
    1.3315    5.2417    0.0000 C   0  0  0
    1.3173    3.7417    0.0000 C   0  0  0
    0.0120    3.0009    0.0000 N   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.6093    2.9796    0.0000 C   0  0  0
    3.9153    3.7173    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  8 21  1
 16 21  1
  6 22  1
 22 23  2
  3 23  1
M  END
> <Name>
Molecule2180

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
1

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2202

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3867

> <KregionPAH_Count>
0

> <Molecular_Weight>
299.36908

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2181
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
M  END
> <Name>
Molecule2181

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2203

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2026

> <KregionPAH_Count>
0

> <Molecular_Weight>
84.11642

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2182
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  3
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0058   -3.0010    0.0000 N   0  3  0
   -1.0307   -3.6057    0.0000 O   0  0  0
    1.0476   -3.5966    0.0000 O   0  5  0
   -2.5978    1.5002    0.0000 C   0  0  3
   -2.5978    2.7002    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  8 13  1
 13 14  2
  5 14  1
 14 15  1
 15 16  2
 15 17  1
 18  6  1
  2 18  1
 18 19  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule2182

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2204

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1508

> <KregionPAH_Count>
0

> <Molecular_Weight>
257.24144

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2183
  MOLSOFT 08121118112D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -3.7836    3.4882    0.0000 C   0  0  0
   -2.7473    2.8830    0.0000 C   0  0  0
   -2.7473    1.3906    0.0000 C   0  0  0
   -1.4245    0.6784    0.0000 C   0  0  0
    0.0000    1.3906    0.0000 C   0  0  0
    1.1532    0.6444    0.0000 C   0  0  0
    2.4760    1.3906    0.0000 C   0  0  0
    2.4760    2.8830    0.0000 C   0  0  0
    3.7649    3.5614    0.0000 C   0  0  0
    5.0537    2.8152    0.0000 C   0  0  0
    6.3765    3.5274    0.0000 C   0  0  0
    6.4104    5.0198    0.0000 C   0  0  0
    7.7672    5.7321    0.0000 C   0  0  0
    8.7941    5.1114    0.0000 C   0  0  0
    7.7672    7.2245    0.0000 C   0  0  0
    6.4783    8.0046    0.0000 C   0  0  0
    5.1555    7.2923    0.0000 C   0  0  0
    5.1216    5.7999    0.0000 C   0  0  0
    3.7988    5.0877    0.0000 C   0  0  0
    2.5099    5.8338    0.0000 C   0  0  0
    1.1532    5.1216    0.0000 C   0  0  0
    1.1532    3.5953    0.0000 C   0  0  0
    0.0000    2.8830    0.0000 C   0  0  0
   -1.4245    3.6292    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
 16 17  1
 17 18  2
 12 18  1
 18 19  1
  9 19  1
 19 20  2
 20 21  1
 21 22  2
  8 22  1
 22 23  1
  5 23  1
 23 24  2
  2 24  1
M  END
> <Name>
Molecule2183

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
2

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2205

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
909

> <KregionPAH_Count>
0

> <Molecular_Weight>
306.39971

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
3

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2184
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 F   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
M  END
> <Name>
Molecule2184

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2206

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4252

> <KregionPAH_Count>
0

> <Molecular_Weight>
97.09036

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2186
  MOLSOFT 08121118112D

  3  2  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.3394    0.1503    0.0000 N   0  0  0
  1  2  1
  2  3  1
M  END
> <Name>
Molecule2186

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2208

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4022

> <KregionPAH_Count>
0

> <Molecular_Weight>
47.0565

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2187
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  5  8  1
  8  9  2
  2  9  1
M  END
> <Name>
Molecule2187

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2209

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1099

> <KregionPAH_Count>
0

> <Molecular_Weight>
120.14852

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2189
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 N   0  3  0
   -3.6380    2.1004    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  3
M  CHG  3   1  -1   2   1  10   1
M  END
> <Name>
Molecule2189

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2211

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1094

> <KregionPAH_Count>
0

> <Molecular_Weight>
150.11486

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2191
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
 15 16  2
 15 17  1
  6 17  1
 17 18  2
  2 18  1
M  END
> <Name>
Molecule2191

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2213

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1556

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.21092

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2192
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
M  END
> <Name>
Molecule2192

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2214

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4157

> <KregionPAH_Count>
0

> <Molecular_Weight>
121.13658

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2194
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -6.4965    5.2441    0.0000 C   0  0  0
   -5.4564    5.8426    0.0000 Cl  0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 17 18  1
 16 19  2
 12 19  1
M  END
> <Name>
Molecule2194

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2216

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3371

> <KregionPAH_Count>
0

> <Molecular_Weight>
273.76064

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2195
  MOLSOFT 08121118112D

 18 23  0  0  0  0  0  0  0  0999 V2000
    2.5926    0.0000    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  3
   -5.1907    0.0000    0.0000 N   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  3
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  1  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  9  8  1
  9 10  1
 11 10  1
  9 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
  2 16  1
 16 17  2
 12 17  1
 17 18  1
  4 18  1
  8 18  2
M  END
> <Name>
Molecule2195

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2217

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2948

> <KregionPAH_Count>
0

> <Molecular_Weight>
232.27988

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
2

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2199
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.8218   -2.1229    0.0000 O   0  5  0
    1.6281   -2.2462    0.0000 N   0  3  0
    1.1385   -3.3418    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 C   0  0  0
   -1.3040    3.5228    0.0000 N   0  0  0
   -1.3071    5.0236    0.0000 N   0  0  0
   -0.0936    5.8834    0.0000 C   0  0  0
   -0.5571    7.3100    0.0000 C   0  0  0
    0.1482    8.2809    0.0000 O   0  0  0
   -2.0571    7.3100    0.0000 N   0  0  0
   -2.5206    5.8834    0.0000 C   0  0  0
   -3.6597    5.5057    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  1
  9 14  1
 14 15  2
  6 16  2
 16 17  1
  4 17  2
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2199

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2221

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1406

> <KregionPAH_Count>
0

> <Molecular_Weight>
238.15704

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2200
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
M  END
> <Name>
Molecule2200

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2222

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
801

> <KregionPAH_Count>
0

> <Molecular_Weight>
150.1778

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2201
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -2.5978    2.7002    0.0000 N   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
  2 15  1
  6 15  1
M  END
> <Name>
Molecule2201

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2223

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2588

> <KregionPAH_Count>
0

> <Molecular_Weight>
195.21996

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2203
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.1385   -3.3418    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    2.6375    0.8603    0.0000 C   0  0  0
    3.5307    0.0589    0.0000 O   0  0  0
    2.9474    2.3287    0.0000 O   0  0  0
    4.0879    2.7019    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 O   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  3
   -1.4553   -2.0031    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  4  9  1
  9 10  2
  9 11  1
 12 11  1
 12  3  1
 12 13  1
M  END
> <Name>
Molecule2203

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2225

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3005

> <KregionPAH_Count>
0

> <Molecular_Weight>
184.18918

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2204
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 Cl  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
M  END
> <Name>
Molecule2204

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2226

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1136

> <KregionPAH_Count>
0

> <Molecular_Weight>
163.60364

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2205
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 C   0  0  0
    3.9031    2.2508    0.0000 N   0  0  0
    4.9431    2.8494    0.0000 O   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  5 10  1
 10 11  2
M  END
> <Name>
Molecule2205

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2227

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1116

> <KregionPAH_Count>
0

> <Molecular_Weight>
160.17107

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2206
  MOLSOFT 08121118112D

 32 35  0  0  0  0  0  0  0  0999 V2000
   -3.5796    7.2269    0.0000 C   0  0  0
   -3.5842    6.0270    0.0000 C   0  0  0
   -2.2878    5.2708    0.0000 C   0  0  0
   -2.2935    3.7700    0.0000 C   0  0  0
   -3.3352    3.1743    0.0000 O   0  0  0
   -0.9971    3.0138    0.0000 N   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.1852   -2.6281    0.0000 C   0  0  3
    3.6157   -2.9363    0.0000 O   0  0  0
    3.7623   -4.4224    0.0000 C   0  0  3
    4.9792   -5.3062    0.0000 C   0  0  0
    4.7978   -6.8151    0.0000 O   0  0  0
    3.4258   -7.4089    0.0000 P   0  0  0
    2.3145   -7.8617    0.0000 O   0  0  0
    4.4074   -8.0991    0.0000 O   0  0  0
    2.2016   -6.5083    0.0000 O   0  0  0
    2.3902   -5.0162    0.0000 C   0  0  3
    1.4071   -3.8922    0.0000 C   0  0  3
   -0.0863   -4.0121    0.0000 O   0  0  0
   -0.9391   -2.7771    0.0000 C   0  0  0
   -0.4245   -1.6930    0.0000 O   0  0  0
   -2.4351   -2.8972    0.0000 C   0  0  0
   -3.2879   -1.6622    0.0000 C   0  0  0
   -4.4841   -1.7582    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  2
 14 15  1
 11 15  1
 16 15  1
 16 17  1
 18 17  1
 18 19  1
 19 20  1
 20 21  1
 21 22  2
 21 23  1
 21 24  1
 25 24  1
 18 25  1
 25 26  1
 16 26  1
 26 27  1
 27 28  1
 28 29  2
 28 30  1
 30 31  1
 31 32  1
M  END
> <Name>
Molecule2206

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2228

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4250

> <KregionPAH_Count>
0

> <Molecular_Weight>
469.38562

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2207
  MOLSOFT 08121118112D

 20 24  0  0  0  0  0  0  0  0999 V2000
   -3.4019   -2.4912    0.0000 O   0  0  0
   -3.4019   -1.2912    0.0000 C   0  0  0
   -2.0858   -0.5463    0.0000 C   0  0  0
   -0.7449   -1.3657    0.0000 C   0  0  0
    0.4966   -0.6704    0.0000 C   0  0  0
    0.4966    1.0181    0.0000 C   0  0  0
   -0.7946    1.6637    0.0000 C   0  0  0
   -0.7946    3.1536    0.0000 C   0  0  0
   -2.0858    3.8985    0.0000 C   0  0  0
   -3.4019    3.1536    0.0000 C   0  0  0
   -4.7180    3.8985    0.0000 C   0  0  0
   -6.0092    3.1536    0.0000 C   0  0  0
   -6.0092    1.6637    0.0000 C   0  0  0
   -7.3004    0.9188    0.0000 C   0  0  0
   -7.3004   -0.5463    0.0000 C   0  0  0
   -6.0092   -1.2912    0.0000 C   0  0  0
   -4.7180   -0.5463    0.0000 C   0  0  0
   -4.7180    0.9188    0.0000 C   0  0  0
   -3.4019    1.6637    0.0000 C   0  0  0
   -2.0858    0.9188    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
  2 17  1
 17 18  2
 13 18  1
 18 19  1
 10 19  1
 19 20  2
  3 20  1
  7 20  1
M  END
> <Name>
Molecule2207

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2229

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3936

> <KregionPAH_Count>
2

> <Molecular_Weight>
254.28209

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
3

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2208
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
M  END
> <Name>
Molecule2208

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2230

> <Kazius>
1

> <KaziusExpAmes>
0
0

> <KaziusIndex>
1152
1372

> <KregionPAH_Count>
0

> <Molecular_Weight>
107.15306

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2209
  MOLSOFT 08121118112D

 27 28  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    5.1972   -1.5121    0.0000 C   0  0  0
    6.2387   -0.9161    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -6.5025   -0.7576    0.0000 N   0  3  0
   -7.5426   -1.3561    0.0000 O   0  0  0
   -5.4643   -1.3594    0.0000 O   0  5  0
   -9.0998    3.7409    0.0000 N   0  3  0
  -10.1382    3.1394    0.0000 O   0  0  0
   -9.1020    4.9409    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  4  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 11 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
 21 22  1
 22 23  2
 22 24  1
 19 25  1
 25 26  2
 25 27  1
M  CHG  4  22   1  24  -1  25   1  27  -1
M  END
> <Name>
Molecule2209

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2231

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
422

> <KregionPAH_Count>
0

> <Molecular_Weight>
375.33607

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule2214
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  7 12  1
 12 13  2
 13 14  1
  5 14  1
 14 15  2
  2 15  1
M  END
> <Name>
Molecule2214

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2236

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3275

> <KregionPAH_Count>
0

> <Molecular_Weight>
192.25578

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2215
  MOLSOFT 08121118112D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.3877   -3.5218    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  3
    3.6552   -2.9294    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  3
    6.3952   -3.7615    0.0000 O   0  0  0
    6.0699   -6.0824    0.0000 C   0  0  0
    7.1600   -6.9949    0.0000 C   0  0  0
    5.7352   -7.4641    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  3
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  3
   -1.0028    1.5132    0.0000 C   0  0  0
   -0.9971    3.0138    0.0000 C   0  0  0
   -2.2935    3.7700    0.0000 C   0  0  0
   -2.2878    5.2708    0.0000 C   0  0  0
   -0.9844    6.0133    0.0000 C   0  0  0
   -0.9756    7.5132    0.0000 C   0  0  3
    0.0671    8.1071    0.0000 O   0  0  0
   -2.2702    8.2708    0.0000 C   0  0  0
   -3.5736    7.5284    0.0000 C   0  0  3
   -4.6093    8.1345    0.0000 O   0  0  0
   -3.5824    6.0284    0.0000 C   0  0  0
   -4.6251    5.4346    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  3
    0.4258   -1.9400    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  2
  5  4  1
  5  6  1
  5  7  1
  7  8  1
  8  9  1
  7  9  1
  2 10  1
 10 11  1
 11 12  1
 13 12  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 19 18  1
 19 20  1
 19 21  1
 22 21  1
 22 23  1
 22 24  1
 17 24  1
 24 25  2
 14 26  1
 26 27  1
 27 28  1
 29 28  1
 10 29  1
 13 29  1
 29 30  1
M  END
> <Name>
Molecule2215

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2237

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1731

> <KregionPAH_Count>
0

> <Molecular_Weight>
412.60469

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2216
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  8 10  1
 10 11  2
 10 12  1
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule2216

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2238

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3661

> <KregionPAH_Count>
0

> <Molecular_Weight>
165.14608

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2218
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
    4.0687   -2.9729    0.0000 C   0  0  0
    2.9374   -2.5729    0.0000 C   0  0  0
    2.0255   -3.3529    0.0000 C   0  0  0
    2.6690   -1.1314    0.0000 C   0  0  3
    3.3508    0.0290    0.0000 C   0  0  0
    2.6690    1.2040    0.0000 C   0  0  3
    1.2910    1.2040    0.0000 C   0  0  3
    0.6921    2.2438    0.0000 C   0  0  0
    0.6092    0.0290    0.0000 C   0  0  0
   -0.5908    0.0258    0.0000 O   0  0  0
    1.2910   -1.1314    0.0000 C   0  0  0
  1  2  1
  2  3  1
  4  2  1
  4  5  1
  6  5  1
  4  6  1
  6  7  1
  7  8  1
  7  9  1
  9 10  2
  9 11  1
  4 11  1
M  END
> <Name>
Molecule2218

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2240

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4112

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.23344

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2221
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -2.5978    2.7002    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
  2 15  1
  6 15  1
M  END
> <Name>
Molecule2221

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2243

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1211

> <KregionPAH_Count>
0

> <Molecular_Weight>
192.25578

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2222
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  5  0
    2.6003   -1.4977    0.0000 N   0  3  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.0432   -3.5994    0.0000 Br  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2222

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2244

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1385

> <KregionPAH_Count>
0

> <Molecular_Weight>
216.03204

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2225
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0
   -3.8933   -3.7570    0.0000 C   0  0  0
   -4.9336   -3.1588    0.0000 O   0  0  0
   -3.8912   -5.2578    0.0000 C   0  0  0
   -5.1876   -6.0124    0.0000 C   0  0  0
   -5.1824   -7.5124    0.0000 C   0  0  0
   -3.8808   -8.2579    0.0000 C   0  0  0
   -2.5843   -7.5034    0.0000 C   0  0  0
   -2.5895   -6.0034    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
  8 19  2
  4 19  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2225

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2247

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3635

> <KregionPAH_Count>
0

> <Molecular_Weight>
253.25274

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2227
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
M  END
> <Name>
Molecule2227

> <AcidHalide_Count>
1

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2249

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2183

> <KregionPAH_Count>
0

> <Molecular_Weight>
154.59358

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2229
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -6.2308    3.6061    0.0000 C   0  0  0
   -5.1928    3.0040    0.0000 C   0  0  0
   -5.1950    1.5032    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    4.9360   -1.3500    0.0000 N   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 11 13  2
 13 14  1
 14 15  2
  9 15  1
 15 16  1
 16 17  1
 16 18  2
  7 18  1
 18 19  1
  4 19  2
M  END
> <Name>
Molecule2229

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2251

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4158

> <KregionPAH_Count>
0

> <Molecular_Weight>
253.29909

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2232
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
M  END
> <Name>
Molecule2232

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2254

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3071

> <KregionPAH_Count>
0

> <Molecular_Weight>
120.14852

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2234
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  3
   -6.6212    1.4476    0.0000 C   0  0  0
   -5.8711    2.7466    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  9  8  1
  9 10  1
 10 11  1
  9 11  1
  6 12  1
 12 13  2
  3 13  1
M  END
> <Name>
Molecule2234

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2258

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1330

> <KregionPAH_Count>
0

> <Molecular_Weight>
178.22766

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2235
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -4.6549    0.8867    0.0000 O   0  5  0
   -3.6187    1.4919    0.0000 N   0  3  0
   -3.6251    2.6919    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.0907   -2.3426    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 S   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  1
  7 12  1
 12 13  2
  4 13  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2235

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2259

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2188

> <KregionPAH_Count>
0

> <Molecular_Weight>
196.18326

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2237
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.0907   -2.3426    0.0000 O   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 S   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  2 10  1
  5 10  1
M  END
> <Name>
Molecule2237

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2261

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1505

> <KregionPAH_Count>
0

> <Molecular_Weight>
151.1857

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2238
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -4.2950    0.7495    0.0000 O   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 O   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    3.0746    1.1530    0.0000 O   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 C   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
  4 14  1
 10 14  2
M  END
> <Name>
Molecule2238

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2262

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
629

> <KregionPAH_Count>
0

> <Molecular_Weight>
186.16354

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2239
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -8.8475    3.1456    0.0000 C   0  0  0
   -7.8096    3.7478    0.0000 O   0  0  0
   -6.5078    3.0010    0.0000 C   0  0  0
   -5.2092    3.7519    0.0000 C   0  0  0
   -3.9097    3.0028    0.0000 C   0  0  0
   -3.9086    1.5029    0.0000 C   0  0  0
   -5.2071    0.7519    0.0000 C   0  0  0
   -6.5067    1.5010    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 O   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2928    2.6973    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 14 16  2
 16 17  1
 17 18  1
 17 19  2
 12 19  1
 19 20  1
  9 20  1
 20 21  2
M  END
> <Name>
Molecule2239

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2263

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
113

> <KregionPAH_Count>
0

> <Molecular_Weight>
284.26347

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2240
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
  6 12  1
M  END
> <Name>
Molecule2240

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2264

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
784

> <KregionPAH_Count>
0

> <Molecular_Weight>
185.60762

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2241
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
   -4.3812   -1.0207    0.0000 O   0  0  0
   -3.3407   -0.4229    0.0000 C   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  3
   -2.0442   -2.3753    0.0000 O   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
  6  7  1
  5  7  1
M  END
> <Name>
Molecule2241

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2265

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3251

> <KregionPAH_Count>
0

> <Molecular_Weight>
104.10451

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2243
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
M  END
> <Name>
Molecule2243

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2267

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
660

> <KregionPAH_Count>
0

> <Molecular_Weight>
74.08184

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2246
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    4.9372   -1.3609    0.0000 O   0  0  0
    3.9040    0.4424    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  5  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 12 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
M  END
> <Name>
Molecule2246

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2270

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1393

> <KregionPAH_Count>
0

> <Molecular_Weight>
269.2952

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2247
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 F   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  3
   -4.0195    1.4524    0.0000 O   0  0  0
   -3.2716    2.7526    0.0000 C   0  0  3
   -3.2550    4.2431    0.0000 C   0  0  0
   -2.2088    4.8308    0.0000 O   0  0  0
   -4.5456    5.0091    0.0000 C   0  0  0
   -4.5310    6.5090    0.0000 C   0  0  0
   -5.8226    7.2717    0.0000 C   0  0  0
   -7.1289    6.5345    0.0000 C   0  0  0
   -7.1437    5.0346    0.0000 C   0  0  0
   -5.8520    4.2719    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  8  5  1
  8  9  1
 10  9  1
  8 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
M  END
> <Name>
Molecule2247

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2271

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1283

> <KregionPAH_Count>
0

> <Molecular_Weight>
242.24504

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2248
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
M  END
> <Name>
Molecule2248

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2272

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1549

> <KregionPAH_Count>
0

> <Molecular_Weight>
135.16316

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2249
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    5.2030   -1.5008    0.0000 C   0  0  0
    6.5039   -2.2494    0.0000 C   0  0  0
    6.5063   -3.4494    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  5  9  1
  9 10  1
 10 11  1
 11 12  1
M  END
> <Name>
Molecule2249

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2273

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2059

> <KregionPAH_Count>
0

> <Molecular_Weight>
173.29572

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2251
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    0.1466    3.2508    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.0464    3.5682    0.0000 N   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
  2 15  1
  6 15  2
M  END
> <Name>
Molecule2251

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2275

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2500

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.2239

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2252
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 O   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2928    2.6973    0.0000 O   0  0  0
   -3.9086   -1.5029    0.0000 C   0  0  0
   -3.9097   -3.0028    0.0000 C   0  0  0
   -5.2093   -3.7519    0.0000 C   0  0  0
   -6.5078   -3.0010    0.0000 C   0  0  0
   -7.5474   -3.6002    0.0000 O   0  0  0
   -6.5067   -1.5010    0.0000 C   0  0  0
   -5.2071   -0.7519    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  7  9  2
  9 10  1
 10 11  1
 10 12  2
  5 12  1
 12 13  1
  2 13  1
 13 14  2
  3 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 18 20  1
 20 21  2
 15 21  1
M  END
> <Name>
Molecule2252

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2276

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1931

> <KregionPAH_Count>
0

> <Molecular_Weight>
286.2363

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2253
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 O   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 O   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    3.8926    1.4990    0.0000 C   0  0  3
    3.8953    2.9965    0.0000 C   0  0  0
    5.2120    3.7416    0.0000 C   0  0  0
    6.5064    2.9895    0.0000 C   0  0  0
    7.8049    3.7347    0.0000 C   0  0  0
    9.0993    2.9826    0.0000 C   0  0  0
    9.0953    1.4853    0.0000 C   0  0  0
    7.7968    0.7401    0.0000 C   0  0  0
    6.5024    1.4922    0.0000 C   0  0  0
    5.2040    0.7471    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
  2 12  1
  6 12  2
 13 10  1
 13 14  1
 14 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
 21 22  1
 13 22  1
M  END
> <Name>
Molecule2253

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2277

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3098

> <KregionPAH_Count>
0

> <Molecular_Weight>
292.32853

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2258
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
M  END
> <Name>
Molecule2258

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2282

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4275

> <KregionPAH_Count>
0

> <Molecular_Weight>
138.12074

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2262
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -5.9385    0.7818    0.0000 C   0  0  0
   -5.9406   -0.4182    0.0000 C   0  0  0
   -4.9004    0.1801    0.0000 C   0  0  0
   -4.6420   -1.1706    0.0000 C   0  0  0
   -3.3407   -0.4229    0.0000 O   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
   -7.2420   -1.1658    0.0000 C   0  0  0
   -8.5406   -0.4135    0.0000 O   0  0  0
   -9.8420   -1.1611    0.0000 C   0  0  0
  -11.1406   -0.4088    0.0000 C   0  0  3
  -12.5616   -0.4493    0.0000 C   0  0  0
  -11.8069    0.8470    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  7  9  1
  2 10  1
 10 11  1
 11 12  1
 13 12  1
 13 14  1
 14 15  1
 13 15  1
M  END
> <Name>
Molecule2262

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2286

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2085

> <KregionPAH_Count>
0

> <Molecular_Weight>
216.2741

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
2

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2263
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    5.1876   -6.0124    0.0000 C   0  0  0
    5.1824   -7.5124    0.0000 C   0  0  0
    3.8808   -8.2579    0.0000 C   0  0  0
    2.5844   -7.5034    0.0000 C   0  0  0
    2.5895   -6.0034    0.0000 C   0  0  0
  1  2  2  3
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  2 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
M  END
> <Name>
Molecule2263

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2287

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1105

> <KregionPAH_Count>
0

> <Molecular_Weight>
211.26242

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2265
  MOLSOFT 08121118112D

 30 32  0  0  0  0  0  0  0  0999 V2000
   -7.5269    5.8600    0.0000 C   0  0  0
   -6.4889    5.2579    0.0000 C   0  0  0
   -6.4910    3.7571    0.0000 C   0  0  0
   -5.1928    3.0040    0.0000 C   0  0  0
   -5.1950    1.5032    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    4.9360   -1.3500    0.0000 Cl  0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0058    3.0010    0.0000 N   0  0  0
   -1.2905    3.7573    0.0000 C   0  0  0
   -1.2846    5.2581    0.0000 C   0  0  0
   -2.5809    6.0145    0.0000 C   0  0  0
   -2.5750    7.5153    0.0000 N   0  0  0
   -1.2736    8.2628    0.0000 C   0  0  0
   -1.2702    9.4628    0.0000 C   0  0  0
   -3.8713    8.2716    0.0000 C   0  0  0
   -3.8655    9.7724    0.0000 C   0  0  0
   -4.9019   10.3772    0.0000 Cl  0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 13 15  2
 15 16  1
 16 17  2
 11 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  1
 23 24  1
 24 25  1
 23 26  1
 26 27  1
 27 28  1
 18 29  2
  9 29  1
 29 30  1
  6 30  2
M  END
> <Name>
Molecule2265

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2289

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1422

> <KregionPAH_Count>
0

> <Molecular_Weight>
449.41649

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2267
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.0907   -2.3426    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 N   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
   -3.6168   -1.4950    0.0000 C   0  0  0
   -3.6203   -2.9951    0.0000 C   0  0  0
   -4.9210   -3.7422    0.0000 C   0  0  0
   -6.2184   -2.9893    0.0000 C   0  0  0
   -6.2150   -1.4893    0.0000 C   0  0  0
   -4.9143   -0.7422    0.0000 C   0  0  0
    4.0872    0.0382    0.0000 N   0  3  0
    4.6738    1.0851    0.0000 O   0  0  0
    4.7008   -0.9930    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  2 10  1
  5 10  1
  8 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
  3 17  1
 17 18  2
 17 19  1
M  CHG  2  17   1  19  -1
M  END
> <Name>
Molecule2267

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2291

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1223

> <KregionPAH_Count>
0

> <Molecular_Weight>
254.2441

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2268
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 O   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  2
 11 12  1
 12 13  1
 12 14  2
  2 14  1
  7 14  1
M  END
> <Name>
Molecule2268

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2292

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1862

> <KregionPAH_Count>
0

> <Molecular_Weight>
190.15223

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2271
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -5.1933    2.7032    0.0000 C   0  0  0
   -5.1950    1.5032    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    5.1981   -1.4978    0.0000 O   0  0  0
    6.2364   -0.8963    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    2.6015    2.7002    0.0000 O   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 10 13  2
 13 14  1
 14 15  1
 14 16  2
  8 16  1
 16 17  1
 17 18  2
 17 19  1
  6 19  1
 19 20  2
  3 20  1
M  END
> <Name>
Molecule2271

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2295

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3341

> <KregionPAH_Count>
0

> <Molecular_Weight>
272.25278

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2272
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -6.0400   -0.7593    0.0000 O   0  5  0
   -4.9998   -1.3577    0.0000 N   0  3  0
   -4.9984   -2.5577    0.0000 O   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 S   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  8 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  7 16  1
 11 16  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2272

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2296

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2360

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.25448

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2273
  MOLSOFT 08121118112D

  6  7  0  0  0  0  0  0  0  0999 V2000
   -0.7500   -0.4330    0.0000 C   0  0  0
    0.7500   -0.4330    0.0000 O   0  0  0
    0.0000    0.8660    0.0000 C   0  0  3
    0.0000    2.3668    0.0000 C   0  0  3
    0.1666    3.7662    0.0000 C   0  0  0
   -1.1943    3.1353    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  1  1
  3  4  1
  4  5  1
  5  6  1
  4  6  1
M  END
> <Name>
Molecule2273

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2297

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
441

> <KregionPAH_Count>
0

> <Molecular_Weight>
86.08923

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
2

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2275
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2922   -4.9495    0.0000 C   0  0  0
    1.2948   -3.7495    0.0000 C   0  0  0
    2.5957   -3.0011    0.0000 C   0  0  0
    3.6338   -3.6030    0.0000 O   0  0  0
    2.5990   -1.5003    0.0000 N   0  0  0
    3.8990   -0.7504    0.0000 C   0  0  3
    5.2484   -1.3759    0.0000 C   0  0  0
    6.2557   -0.2645    0.0000 C   0  0  0
    5.5100    1.0370    0.0000 C   0  0  0
    4.0418    0.7299    0.0000 C   0  0  3
    2.9261    1.7298    0.0000 N   0  0  0
    3.1720    2.9044    0.0000 C   0  0  0
    1.7858    1.3560    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  6  5  1
  6  7  1
  7  8  1
  8  9  1
 10  9  1
  6 10  1
 10 11  1
 11 12  1
 11 13  1
  5 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  1
 19 21  2
 14 21  1
M  END
> <Name>
Molecule2275

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2299

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3740

> <KregionPAH_Count>
0

> <Molecular_Weight>
329.26468

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2277
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -5.1933    2.7032    0.0000 C   0  0  0
   -5.1950    1.5032    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    4.9360   -1.3500    0.0000 O   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 12 13  1
 12 14  2
 14 15  1
 15 16  2
 10 16  1
 16 17  1
 17 18  1
  7 18  1
 18 19  2
  3 19  1
M  END
> <Name>
Molecule2277

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2301

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3717

> <KregionPAH_Count>
0

> <Molecular_Weight>
258.2262

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2278
  MOLSOFT 08121118112D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.7998    0.0000    0.0000 C   0  0  0
   22.0998    0.7500    0.0000 C   0  0  0
   23.1393    0.1503    0.0000 O   0  0  0
   22.0998    1.9500    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  2
 18 20  1
M  END
> <Name>
Molecule2278

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2302

> <Kazius>
1

> <KaziusExpAmes>
0
0

> <KaziusIndex>
1058
2637

> <KregionPAH_Count>
0

> <Molecular_Weight>
282.46136

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2280
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -3.3329   -4.6348    0.0000 C   0  0  0
   -3.3347   -3.4349    0.0000 C   0  0  0
   -2.0366   -2.6817    0.0000 O   0  0  0
   -2.0388   -1.1808    0.0000 C   0  0  0
   -3.0792   -0.5827    0.0000 O   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  3
    2.0388   -1.1808    0.0000 C   0  0  0
    2.0366   -2.6816    0.0000 C   0  0  0
    3.0745   -3.2838    0.0000 C   0  0  0
    0.9963   -3.2797    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 C   0  0  0
    1.0321    1.4782    0.0000 C   0  0  0
   -1.0319    1.4785    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  6  4  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
  9 11  1
  7 12  1
  6 12  1
 12 13  1
 12 14  1
M  END
> <Name>
Molecule2280

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2304

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1734

> <KregionPAH_Count>
0

> <Molecular_Weight>
196.28599

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2281
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -6.0802   -1.6113    0.0000 N   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 N   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    3.8574   -1.6113    0.0000 N   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 O   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2  3
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  7 17  1
 12 17  1
  8 18  1
 18 19  1
  5 19  1
 19 20  2
  2 20  1
M  END
> <Name>
Molecule2281

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2305

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3523

> <KregionPAH_Count>
0

> <Molecular_Weight>
261.27804

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2284
  MOLSOFT 08121118112D

 27 28  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0
   -3.8933   -3.7570    0.0000 C   0  0  0
   -4.9336   -3.1588    0.0000 O   0  0  0
   -3.8912   -5.2578    0.0000 N   0  0  0
   -5.1894   -6.0109    0.0000 C   0  0  0
   -5.1872   -7.5117    0.0000 C   0  0  0
   -6.4854   -8.2648    0.0000 C   0  0  0
   -6.4855   -9.7649    0.0000 C   0  0  0
   -7.7845  -10.5149    0.0000 C   0  0  0
   -9.0836   -9.7649    0.0000 C   0  0  0
  -10.3818  -10.5181    0.0000 O   0  0  0
  -10.3800  -11.7181    0.0000 C   0  0  0
   -9.0836   -8.2649    0.0000 C   0  0  0
  -10.3818   -7.5119    0.0000 O   0  0  0
  -10.3802   -6.3119    0.0000 C   0  0  0
   -7.7846   -7.5149    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  1
 20 23  1
 23 24  1
 24 25  1
 23 26  2
 17 26  1
  9 27  2
  5 27  1
M  END
> <Name>
Molecule2284

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2308

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1696

> <KregionPAH_Count>
0

> <Molecular_Weight>
371.4302

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2285
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394   -0.5997    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  3
M  END
> <Name>
Molecule2285

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2309

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3421

> <KregionPAH_Count>
0

> <Molecular_Weight>
57.05132

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2286
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.5291   -1.3672    0.0000 N   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -5.1862   -2.7091    0.0000 N   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  1
 12 14  2
  7 14  1
  5 15  1
 15 16  2
  2 16  1
M  END
> <Name>
Molecule2286

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2310

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
640

> <KregionPAH_Count>
0

> <Molecular_Weight>
215.25112

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
3

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2287
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.8218   -2.1229    0.0000 O   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    1.1385   -3.3418    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 S   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
  1  2  1
  2  3  2
  4  2  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  4  8  1
M  END
> <Name>
Molecule2287

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2311

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1504

> <KregionPAH_Count>
0

> <Molecular_Weight>
133.16887

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2288
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
M  END
> <Name>
Molecule2288

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2312

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2146

> <KregionPAH_Count>
0

> <Molecular_Weight>
144.17322

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2290
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -3.9072    2.7019    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 O   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
    3.8926    1.4990    0.0000 C   0  0  0
    3.8951    2.9990    0.0000 C   0  0  0
    5.1953    3.7469    0.0000 C   0  0  0
    6.4931    2.9949    0.0000 C   0  0  0
    7.5333    3.5932    0.0000 O   0  0  0
    6.4907    1.4949    0.0000 C   0  0  0
    7.5290    0.8932    0.0000 O   0  0  0
    5.1905    0.7469    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 12 13  1
  7 13  1
 13 14  2
  3 14  1
 11 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 18 20  1
 20 21  1
 20 22  2
 15 22  1
 10 23  1
M  END
> <Name>
Molecule2290

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2315

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1970

> <KregionPAH_Count>
0

> <Molecular_Weight>
316.26227

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2291
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -4.7363   -2.2850    0.0000 C   0  0  0
   -3.7000   -1.6800    0.0000 C   0  0  0
   -2.4600   -2.3800    0.0000 C   0  0  0
   -1.2300   -1.6800    0.0000 C   0  0  0
    0.0000   -2.3800    0.0000 N   0  0  0
    1.2300   -1.6800    0.0000 C   0  0  0
    2.4600   -2.3800    0.0000 C   0  0  0
    3.7000   -1.6800    0.0000 C   0  0  0
    4.7363   -2.2850    0.0000 C   0  0  0
    3.7000   -0.2700    0.0000 C   0  0  0
    5.0100    0.4400    0.0000 C   0  0  0
    5.0100    1.9500    0.0000 C   0  0  0
    3.7200    2.7000    0.0000 C   0  0  0
    2.4200    1.9500    0.0000 C   0  0  0
    2.4600    0.4200    0.0000 C   0  0  0
    1.2300   -0.2700    0.0000 C   0  0  0
   -1.2300   -0.2700    0.0000 C   0  0  0
   -2.4600    0.4200    0.0000 C   0  0  0
   -2.4200    1.9300    0.0000 C   0  0  0
   -3.7200    2.7000    0.0000 C   0  0  0
   -5.0100    1.9700    0.0000 C   0  0  0
   -5.0400    0.4600    0.0000 C   0  0  0
   -3.7000   -0.2700    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 10 15  1
 15 16  2
  6 16  1
 16 17  1
  4 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
  2 23  1
 18 23  1
M  END
> <Name>
Molecule2291

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2316

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3763

> <KregionPAH_Count>
0

> <Molecular_Weight>
295.37707

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2292
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
   -5.6803   -0.5690    0.0000 C   0  0  0
   -4.6420   -1.1706    0.0000 C   0  0  0
   -3.3407   -0.4229    0.0000 C   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  5  7  1
M  END
> <Name>
Molecule2292

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2317

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3168

> <KregionPAH_Count>
0

> <Molecular_Weight>
98.143

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2293
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -1.7652    3.7335    0.0000 C   0  0  0
   -1.7594    2.5335    0.0000 O   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  0
    3.2968    3.7367    0.0000 O   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  0
    0.8030   -0.3650    0.0000 C   0  0  0
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  1
  5 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 14 19  1
 19 20  2
  3 20  1
 11 20  1
M  END
> <Name>
Molecule2293

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2318

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1766

> <KregionPAH_Count>
0

> <Molecular_Weight>
262.30255

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2294
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.1385   -3.3418    0.0000 O   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  3  7  1
M  END
> <Name>
Molecule2294

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2319

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2690

> <KregionPAH_Count>
0

> <Molecular_Weight>
102.13169

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2298
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -3.8969   -0.4545    0.0000 O   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.5517    0.8722    0.0000 C   0  0  0
   -7.5554    1.9869    0.0000 S   0  0  0
   -6.8054    3.2859    0.0000 C   0  0  0
   -5.3382    2.9741    0.0000 C   0  0  0
   -7.4120    4.6559    0.0000 N   0  3  0
   -6.7053    5.6257    0.0000 O   0  0  0
   -8.6052    4.7834    0.0000 O   0  5  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  2
 10 14  1
 13 15  1
 15 16  2
 15 17  1
  6 18  1
 18 19  2
  3 19  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule2298

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2323

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2896

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.31097

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2300
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -4.5952    0.7430    0.0000 C   0  0  0
   -4.0924    1.8325    0.0000 C   0  0  0
   -4.7849    2.8126    0.0000 O   0  0  0
   -2.5978    1.9688    0.0000 O   0  0  0
   -1.7333    0.7457    0.0000 C   0  0  3
   -0.2419    0.7054    0.0000 C   0  0  3
    0.9876    1.5922    0.0000 O   0  0  0
    2.1968    0.6852    0.0000 C   0  0  0
    3.3415    1.0455    0.0000 O   0  0  0
    1.7333   -0.7256    0.0000 C   0  0  3
    2.6107   -1.9399    0.0000 O   0  0  0
    4.1038   -1.7877    0.0000 C   0  0  0
    4.8067   -2.7603    0.0000 O   0  0  0
    4.5950   -0.6929    0.0000 C   0  0  0
    0.2217   -0.7054    0.0000 C   0  0  3
   -0.9876   -1.5720    0.0000 O   0  0  0
   -2.1968   -0.7054    0.0000 C   0  0  0
   -3.3360   -1.0828    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
 10  8  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 10 15  1
  6 15  1
 15 16  1
 16 17  1
  5 17  1
 17 18  2
M  END
> <Name>
Molecule2300

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2325

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3563

> <KregionPAH_Count>
0

> <Molecular_Weight>
258.18159

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2302
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 Cl  0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    2.3548    0.7651    0.0000 Cl  0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 N   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  5  7  1
  7  8  1
  2  8  1
  8  9  2
M  END
> <Name>
Molecule2302

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2327

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3601

> <KregionPAH_Count>
0

> <Molecular_Weight>
165.96223

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2303
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -4.9395    1.3433    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  5  9  1
  9 10  2
  2 10  1
M  END
> <Name>
Molecule2303

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2328

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
738

> <KregionPAH_Count>
0

> <Molecular_Weight>
134.17509

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2305
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 Br  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Br  0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
M  END
> <Name>
Molecule2305

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2330

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4169

> <KregionPAH_Count>
0

> <Molecular_Weight>
236.3328

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2306
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    5.1959   -3.0115    0.0000 C   0  0  0
    6.2333   -3.6148    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
M  END
> <Name>
Molecule2306

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2331

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3244

> <KregionPAH_Count>
0

> <Molecular_Weight>
191.26948

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2307
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 N   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 10 12  1
M  END
> <Name>
Molecule2307

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2332

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
816

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.16132

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2308
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
M  END
> <Name>
Molecule2308

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2333

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3227

> <KregionPAH_Count>
0

> <Molecular_Weight>
62.06784

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2309
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.3415    1.0455    0.0000 C   0  0  0
    2.1968    0.6852    0.0000 C   0  0  0
    0.9876    1.5922    0.0000 C   0  0  0
   -0.2419    0.7054    0.0000 N   0  0  0
   -1.7333    0.7457    0.0000 C   0  0  0
   -2.5978    1.9688    0.0000 N   0  0  0
   -3.7928    1.8599    0.0000 O   0  0  0
   -2.1968   -0.7054    0.0000 C   0  0  0
   -0.9876   -1.5720    0.0000 N   0  0  0
    0.2217   -0.7054    0.0000 C   0  0  0
    1.7333   -0.7256    0.0000 S   0  0  0
   -3.6214   -1.1773    0.0000 C   0  0  0
   -4.0345   -2.6141    0.0000 C   0  0  0
   -5.4905   -2.9751    0.0000 C   0  0  0
   -6.5310   -1.8947    0.0000 C   0  0  0
   -6.1157   -0.4534    0.0000 C   0  0  0
   -4.6598   -0.0924    0.0000 C   0  0  0
   -7.9885   -2.2529    0.0000 N   0  3  0
   -8.8197   -1.3874    0.0000 O   0  0  0
   -8.3228   -3.4054    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  5  8  2
  8  9  1
  9 10  2
  4 10  1
 10 11  1
  2 11  1
  8 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 15 18  1
 18 19  2
 18 20  1
M  CHG  2  18   1  20  -1
M  END
> <Name>
Molecule2309

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2334

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1343

> <KregionPAH_Count>
0

> <Molecular_Weight>
288.28191

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2310
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.8218   -2.1229    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    1.1385   -3.3418    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -2.6375    0.8602    0.0000 N   0  3  0
   -2.8853    2.0344    0.0000 O   0  0  0
   -3.5307    0.0588    0.0000 O   0  5  0
   -0.7500   -1.0323    0.0000 N   0  0  0
   -1.6281   -2.2462    0.0000 N   0  3  0
   -1.1385   -3.3418    0.0000 O   0  0  0
   -2.8218   -2.1229    0.0000 O   0  5  0
    2.6375    0.8603    0.0000 N   0  3  0
    2.8853    2.0344    0.0000 O   0  0  0
    3.5307    0.0589    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  8 10  1
  7 11  1
  4 11  1
 11 12  1
 12 13  2
 12 14  1
  5 15  1
 15 16  2
 15 17  1
M  CHG  6   8   1  10  -1  12   1  14  -1  15   1  17  -1
M  END
> <Name>
Molecule2310

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2335

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2461

> <KregionPAH_Count>
0

> <Molecular_Weight>
244.11856

> <N_nitro_Count>
1

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule2313
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    4.7851    6.1509    0.0000 O   0  0  0
    3.9366    5.3024    0.0000 C   0  0  0
    2.4905    5.7041    0.0000 C   0  0  0
    1.4059    4.5994    0.0000 C   0  0  0
    1.8478    3.1332    0.0000 C   0  0  0
    3.2939    2.7516    0.0000 C   0  0  0
    3.6956    1.3256    0.0000 C   0  0  0
    2.6512    0.2410    0.0000 C   0  0  0
    3.0529   -1.2453    0.0000 C   0  0  0
    2.0085   -2.2897    0.0000 C   0  0  0
    2.4102   -3.7558    0.0000 C   0  0  0
    3.8161   -4.0973    0.0000 C   0  0  0
    4.8605   -3.0529    0.0000 C   0  0  0
    4.4588   -1.6068    0.0000 C   0  0  0
    5.5434   -0.4619    0.0000 C   0  0  0
    5.1015    0.9440    0.0000 C   0  0  0
    6.1861    2.0486    0.0000 C   0  0  0
    7.6322    1.6871    0.0000 C   0  0  0
    8.6766    2.7918    0.0000 C   0  0  0
    8.2749    4.1977    0.0000 C   0  0  0
    6.8288    4.5592    0.0000 C   0  0  0
    5.7442    3.4947    0.0000 C   0  0  0
    4.3383    3.8563    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
 15 16  1
  7 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 17 22  1
 22 23  2
  2 23  1
  6 23  1
M  END
> <Name>
Molecule2313

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2338

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1919

> <KregionPAH_Count>
0

> <Molecular_Weight>
294.34596

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2314
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  2  8  1
M  END
> <Name>
Molecule2314

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2339

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4322

> <KregionPAH_Count>
0

> <Molecular_Weight>
113.07482

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2317
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0031    3.0008    0.0000 O   0  0  0
    1.0432    3.5994    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -4.9395    1.3433    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 O   0  0  0
   -1.0432   -3.5994    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  5  8  2
  8  9  1
  9 10  2
 10 11  1
  8 12  1
 12 13  2
  3 13  1
 13 14  1
 14 15  1
M  END
> <Name>
Molecule2317

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2342

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2648

> <KregionPAH_Count>
0

> <Molecular_Weight>
208.25364

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2318
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.7889    0.0269    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.0825    2.3453    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.0907   -2.3426    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
  2 11  1
 11 12  2
M  END
> <Name>
Molecule2318

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2343

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1959

> <KregionPAH_Count>
0

> <Molecular_Weight>
162.14544

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2319
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 N   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -4.9360   -1.3500    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
 12 13  2
  4 13  1
 13 14  1
 14 15  2
  2 15  1
 15 16  1
M  END
> <Name>
Molecule2319

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2344

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1225

> <KregionPAH_Count>
0

> <Molecular_Weight>
210.2346

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2321
  MOLSOFT 08121118112D

 22 27  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -5.1962    1.5000    0.0000 C   0  0  0
   -5.1962    3.0000    0.0000 C   0  0  0
   -6.4952    3.7500    0.0000 C   0  0  0
   -7.7943    2.9999    0.0000 C   0  0  0
   -7.7943    1.4999    0.0000 C   0  0  0
   -6.4952    0.7500    0.0000 C   0  0  0
   -6.4952   -0.7500    0.0000 C   0  0  3
   -6.4925   -2.2453    0.0000 O   0  0  0
   -5.1961   -1.5000    0.0000 C   0  0  3
   -3.8971   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.0490   -2.9705    0.0000 C   0  0  0
   -0.5490   -2.9705    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 14 13  1
 14 15  1
 16 15  1
 14 16  1
 16 17  1
  7 17  1
 17 18  2
 18 19  1
 19 20  1
 20 21  1
  2 21  1
 21 22  2
  5 22  1
 18 22  1
M  END
> <Name>
Molecule2321

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2346

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2312

> <KregionPAH_Count>
0

> <Molecular_Weight>
284.35113

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2327
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    6.1600    0.5700    0.0000 C   0  0  0
    5.2600    1.8400    0.0000 C   0  0  0
    3.7100    1.6900    0.0000 C   0  0  0
    3.0600    0.2800    0.0000 C   0  0  0
    3.9700   -0.9400    0.0000 C   0  0  0
    5.5100   -0.8000    0.0000 C   0  0  0
    3.3300   -2.3500    0.0000 C   0  0  0
    1.7800   -2.5000    0.0000 C   0  0  0
    0.8800   -1.2400    0.0000 C   0  0  0
   -0.6300   -1.3900    0.0000 C   0  0  0
   -1.5200   -0.1300    0.0000 C   0  0  0
   -0.8800    1.2400    0.0000 C   0  0  0
   -1.7800    2.5000    0.0000 C   0  0  0
   -3.3300    2.3500    0.0000 C   0  0  0
   -3.9700    0.9400    0.0000 C   0  0  0
   -5.5100    0.8000    0.0000 C   0  0  0
   -6.1600   -0.5700    0.0000 C   0  0  0
   -5.2600   -1.8400    0.0000 N   0  0  0
   -3.7100   -1.6900    0.0000 C   0  0  0
   -3.0600   -0.2800    0.0000 C   0  0  0
    0.6300    1.3900    0.0000 C   0  0  0
    1.5200    0.1300    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 11 20  1
 15 20  1
 12 21  1
 21 22  2
  4 22  1
  9 22  1
M  END
> <Name>
Molecule2327

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2352

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3723

> <KregionPAH_Count>
1

> <Molecular_Weight>
279.33461

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
3

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2328
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  1
  8 10  2
  3 10  1
M  END
> <Name>
Molecule2328

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2353

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1820

> <KregionPAH_Count>
0

> <Molecular_Weight>
137.17903

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2329
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -1.0226    3.6090    0.0000 O   0  5  0
    0.0120    3.0009    0.0000 N   0  3  0
    1.0556    3.5932    0.0000 O   0  0  0
    0.0000    1.5002    0.0000 C   0  0  3
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  4  2  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  4 18  1
 13 18  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2329

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2354

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3796

> <KregionPAH_Count>
0

> <Molecular_Weight>
239.22616

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2331
  MOLSOFT 08121118112D

  6  6  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 N   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  2  6  1
M  END
> <Name>
Molecule2331

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2356

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
218

> <KregionPAH_Count>
0

> <Molecular_Weight>
82.10384

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2332
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 O   0  0  0
   -2.5951    3.0039    0.0000 C   0  0  0
   -3.8916    3.7585    0.0000 C   0  0  0
   -3.8864    5.2585    0.0000 C   0  0  0
   -2.5847    6.0040    0.0000 C   0  0  0
   -2.5765    7.5048    0.0000 O   0  0  0
   -1.2731    8.2489    0.0000 C   0  0  0
    0.0208    7.4899    0.0000 N   0  0  0
    1.3250    8.2309    0.0000 C   0  0  0
    1.3354    9.7309    0.0000 C   0  0  0
    2.3787   10.3237    0.0000 Cl  0  0  0
    0.0416   10.4898    0.0000 C   0  0  0
   -1.2626    9.7488    0.0000 C   0  0  0
   -2.2977   10.3560    0.0000 Cl  0  0  0
   -1.2883    5.2495    0.0000 C   0  0  0
   -1.2935    3.7495    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  2
 12 18  1
 18 19  1
 10 20  1
 20 21  2
  7 21  1
  5 22  1
 22 23  1
 22 24  2
  2 24  1
M  END
> <Name>
Molecule2332

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2357

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
756

> <KregionPAH_Count>
0

> <Molecular_Weight>
402.05892

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2334
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -4.0059    3.1443    0.0000 O   0  5  0
   -4.3418    1.9923    0.0000 N   0  3  0
   -5.5075    1.7075    0.0000 O   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
    4.2708   -0.9766    0.0000 N   0  3  0
    5.4017   -0.5752    0.0000 O   0  0  0
    4.0533   -2.1567    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  4 17  1
 17 18  1
  7 18  1
 18 19  2
 10 19  1
 14 19  1
 11 20  1
 20 21  2
 20 22  1
M  CHG  4   1  -1   2   1  20   1  22  -1
M  END
> <Name>
Molecule2334

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2359

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
410

> <KregionPAH_Count>
0

> <Molecular_Weight>
292.24571

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule2336
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.3393    0.1503    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
M  END
> <Name>
Molecule2336

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2361

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3322

> <KregionPAH_Count>
0

> <Molecular_Weight>
204.7799

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2338
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 S   0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0
   -3.6383    2.0999    0.0000 O   0  0  0
   -2.5998    3.0012    0.0000 N   0  0  0
   -3.8995    3.7516    0.0000 C   0  0  0
   -3.9027    5.2517    0.0000 C   0  0  0
   -5.2032    5.9990    0.0000 C   0  0  0
   -6.5007    5.2464    0.0000 C   0  0  0
   -6.4977    3.7464    0.0000 C   0  0  0
   -5.1971    2.9990    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 10 12  2
 10 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2338

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
1

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2363

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2486

> <KregionPAH_Count>
0

> <Molecular_Weight>
279.27186

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2339
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -4.6549    0.8867    0.0000 O   0  5  0
   -3.6187    1.4919    0.0000 N   0  3  0
   -3.6251    2.6919    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  1
  7 11  1
 11 12  2
  4 12  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2339

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2364

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
184

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.16132

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2340
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -2.5978    2.7002    0.0000 O   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    2.6015    2.7002    0.0000 O   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6098   -3.0009    0.0000 N   0  3  0
    3.6534   -3.5933    0.0000 O   0  0  0
    1.5752   -3.6089    0.0000 O   0  5  0
   -2.6009   -3.0010    0.0000 N   0  3  0
   -3.6410   -3.5995    0.0000 O   0  0  0
   -1.5627   -3.6028    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 11 13  1
  2 13  1
  6 13  2
 10 14  1
 14 15  1
 14 16  2
 16 17  1
 17 18  2
  9 18  1
 18 19  1
 19 20  2
 19 21  1
  5 22  1
 22 23  2
 22 24  1
M  CHG  4  19   1  21  -1  22   1  24  -1
M  END
> <Name>
Molecule2340

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2365

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1012

> <KregionPAH_Count>
0

> <Molecular_Weight>
330.20603

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule2341
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    2.0907   -2.3426    0.0000 O   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    4.0896    0.0290    0.0000 C   0  0  0
    4.8413   -1.2265    0.0000 N   0  0  0
    6.2957   -0.8876    0.0000 C   0  0  0
    7.5238   -1.7558    0.0000 C   0  0  0
    8.8943   -1.0990    0.0000 C   0  0  0
    9.0155    0.3911    0.0000 C   0  0  0
    7.7693    1.2608    0.0000 C   0  0  0
    6.4170    0.6025    0.0000 C   0  0  0
    5.0365    1.1722    0.0000 C   0  0  0
    4.7468    2.3367    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  2 10  1
  5 10  1
  3 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 18 19  1
 11 19  2
 19 20  1
M  END
> <Name>
Molecule2341

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2366

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
526

> <KregionPAH_Count>
0

> <Molecular_Weight>
262.26279

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2344
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -3.7316    2.3699    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 N   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 11 16  1
 16 17  2
  8 17  1
 17 18  1
 18 19  2
  2 19  1
  6 19  1
M  END
> <Name>
Molecule2344

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2369

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3410

> <KregionPAH_Count>
0

> <Molecular_Weight>
243.30252

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2345
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.8218   -2.1229    0.0000 O   0  5  0
    1.6281   -2.2462    0.0000 N   0  3  0
    1.1385   -3.3418    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 C   0  0  0
   -1.3040    3.5228    0.0000 N   0  0  0
   -1.3071    5.0236    0.0000 N   0  0  0
   -0.0936    5.8834    0.0000 C   0  0  0
   -0.5571    7.3100    0.0000 C   0  0  0
   -2.0571    7.3100    0.0000 N   0  0  0
   -2.5206    5.8834    0.0000 C   0  0  0
   -3.6597    5.5057    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
  9 13  1
 13 14  2
  6 15  2
 15 16  1
  4 16  2
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2345

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2370

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1639

> <KregionPAH_Count>
0

> <Molecular_Weight>
224.17352

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2346
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -3.8969   -0.4545    0.0000 O   0  0  0
   -5.2003    1.4932    0.0000 N   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8003    1.4887    0.0000 C   0  0  0
   -8.8387    0.8872    0.0000 Cl  0  0  0
   -5.2060    2.9940    0.0000 N   0  0  0
   -6.2472    3.5907    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  2  7  1
  5  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  1
 13 14  1
 11 15  1
 15 16  2
M  END
> <Name>
Molecule2346

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2371

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2393

> <KregionPAH_Count>
0

> <Molecular_Weight>
247.72182

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2349
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  3
   -3.9492    0.8772    0.0000 C   0  0  0
   -4.9546    1.9903    0.0000 C   0  0  0
   -6.4441    1.8282    0.0000 C   0  0  0
   -6.9288    0.7305    0.0000 O   0  0  0
   -4.2067    3.2905    0.0000 C   0  0  3
   -4.6965    4.3860    0.0000 O   0  0  0
   -2.7390    2.9810    0.0000 C   0  0  3
   -1.8437    3.7801    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  2  8  1
  9  6  1
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 14 11  1
 14 15  1
 14 16  1
  9 16  1
 16 17  1
M  END
> <Name>
Molecule2349

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2374

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4335

> <KregionPAH_Count>
0

> <Molecular_Weight>
239.22792

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2350
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.9991    2.7132    0.0000 N   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
    4.0896    0.0290    0.0000 C   0  0  0
    4.9234    1.2700    0.0000 C   0  0  0
    6.4199    1.1671    0.0000 C   0  0  0
    7.0791   -0.1803    0.0000 C   0  0  0
    6.2418   -1.4248    0.0000 C   0  0  0
    4.7453   -1.3220    0.0000 C   0  0  0
    8.5761   -0.2862    0.0000 N   0  3  0
    9.1020   -1.3649    0.0000 O   0  0  0
    9.2477    0.7083    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  2 10  2
  6 10  1
  8 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 14 17  1
 17 18  2
 17 19  1
M  CHG  2  17   1  19  -1
M  END
> <Name>
Molecule2350

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2375

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4211

> <KregionPAH_Count>
0

> <Molecular_Weight>
256.22022

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2353
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -2.5030   -2.5190    0.0000 N   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  6 14  1
  9 14  1
M  END
> <Name>
Molecule2353

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2378

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2141

> <KregionPAH_Count>
0

> <Molecular_Weight>
181.23314

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2356
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.5190    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  3
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    4.7737    1.4291    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 11 13  2
 13 14  1
 14 15  2
  2 15  1
  9 15  1
M  END
> <Name>
Molecule2356

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2381

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
897

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.27166

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2357
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6390   -3.6012    0.0000 C   0  0  0
    2.5997   -3.0012    0.0000 O   0  0  0
    2.5988   -1.5004    0.0000 P   0  0  0
    3.6378   -0.9001    0.0000 O   0  0  0
    3.9251   -2.2631    0.0000 O   0  0  0
    4.9637   -1.6619    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  3  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
  7 12  1
M  END
> <Name>
Molecule2357

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2382

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1624

> <KregionPAH_Count>
0

> <Molecular_Weight>
195.15342

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2358
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  1
  7  9  2
  9 10  1
 10 11  1
 10 12  2
 12 13  1
 13 14  2
 14 15  1
  9 15  1
 15 16  2
 16 17  1
  6 17  1
 17 18  2
  2 18  1
M  END
> <Name>
Molecule2358

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2383

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2872

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.25398

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2361
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 Cl  0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 Cl  0  0  0
    2.5951   -3.0039    0.0000 S   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
M  END
> <Name>
Molecule2361

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2386

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3409

> <KregionPAH_Count>
0

> <Molecular_Weight>
219.13082

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2362
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Cl  0  0  0
    3.9000    1.9500    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  5  7  1
M  END
> <Name>
Molecule2362

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2387

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2348

> <KregionPAH_Count>
0

> <Molecular_Weight>
142.96866

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2364
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.2450   -6.3255    0.0000 C   0  0  0
    6.0699   -6.0824    0.0000 C   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 N   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    1.3877   -3.5218    0.0000 O   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    4.0872    0.0382    0.0000 N   0  0  0
    4.8208    1.3475    0.0000 C   0  0  0
    4.2072    2.3788    0.0000 O   0  0  0
    6.3215    1.3677    0.0000 O   0  0  0
    6.9082    2.4146    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  1
  9 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  8 21  1
 16 21  1
M  END
> <Name>
Molecule2364

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2389

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
369

> <KregionPAH_Count>
0

> <Molecular_Weight>
290.31772

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2368
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -5.7602    0.2253    0.0000 O   0  5  0
   -4.7022    0.7916    0.0000 N   0  3  0
   -4.6640    1.9910    0.0000 O   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
    0.4500   -3.7982    0.0000 N   0  3  0
    1.4865   -4.4029    0.0000 O   0  0  0
   -0.5918   -4.3937    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
  7 16  1
 16 17  2
  4 17  1
  8 18  1
 18 19  2
 18 20  1
M  CHG  4   1  -1   2   1  18   1  20  -1
M  END
> <Name>
Molecule2368

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2393

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
886

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.22431

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule2371
  MOLSOFT 08121118112D

 26 30  0  0  0  0  0  0  0  0999 V2000
    2.0902   -5.4361    0.0000 C   0  0  0
    1.5865   -4.3469    0.0000 O   0  0  0
    2.4500   -3.1200    0.0000 C   0  0  0
    4.0000   -3.2600    0.0000 C   0  0  0
    4.8800   -2.0000    0.0000 C   0  0  0
    4.2400   -0.5900    0.0000 C   0  0  0
    4.9350    0.3883    0.0000 O   0  0  0
    2.7000   -0.4500    0.0000 C   0  0  0
    2.0400    0.9300    0.0000 C   0  0  0
    2.7188    1.9196    0.0000 O   0  0  0
    0.5000    1.0500    0.0000 C   0  0  0
   -0.1300    2.4500    0.0000 C   0  0  0
    0.7432    3.6702    0.0000 O   0  0  0
    0.2480    4.7632    0.0000 C   0  0  0
   -1.6600    2.6000    0.0000 C   0  0  0
   -2.5400    1.3200    0.0000 C   0  0  0
   -4.0800    1.1300    0.0000 O   0  0  0
   -4.3800   -0.3300    0.0000 C   0  0  3
   -5.5100   -1.4000    0.0000 O   0  0  0
   -4.8600   -2.8000    0.0000 C   0  0  0
   -3.3300   -2.6100    0.0000 C   0  0  0
   -3.0300   -1.1000    0.0000 C   0  0  3
   -1.9000    0.0000    0.0000 C   0  0  0
   -0.3500   -0.1800    0.0000 C   0  0  0
    0.2600   -1.5800    0.0000 O   0  0  0
    1.8000   -1.7200    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  1
 12 15  1
 15 16  2
 16 17  1
 18 17  1
 18 19  1
 19 20  1
 20 21  1
 22 21  1
 18 22  1
 22 23  1
 16 23  1
 23 24  2
 11 24  1
 24 25  1
 25 26  1
  3 26  1
  8 26  2
M  END
> <Name>
Molecule2371

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2396

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3302

> <KregionPAH_Count>
0

> <Molecular_Weight>
356.32613

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2373
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    0.2609    1.3502    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
M  END
> <Name>
Molecule2373

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2398

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2526

> <KregionPAH_Count>
0

> <Molecular_Weight>
90.121

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2376
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.0907   -2.3426    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    4.0872    0.0382    0.0000 N   0  0  0
    4.6738    1.0851    0.0000 O   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 N   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
   -3.6168   -1.4950    0.0000 C   0  0  0
   -3.6203   -2.9951    0.0000 C   0  0  0
   -4.9210   -3.7422    0.0000 C   0  0  0
   -6.2184   -2.9893    0.0000 C   0  0  0
   -6.2150   -1.4893    0.0000 C   0  0  0
   -4.9143   -0.7422    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  2 12  1
  7 12  1
 10 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
M  END
> <Name>
Molecule2376

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2401

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1581

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.26057

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2377
  MOLSOFT 08121118112D

 24 24  0  0  0  0  0  0  0  0999 V2000
   11.6681  -18.4804    0.0000 C   0  0  0
   11.6698  -17.2804    0.0000 C   0  0  0
   10.3716  -16.5273    0.0000 C   0  0  0
   10.3737  -15.0265    0.0000 C   0  0  0
    9.0755  -14.2734    0.0000 C   0  0  0
    9.0776  -12.7726    0.0000 C   0  0  0
    7.7794  -12.0195    0.0000 C   0  0  0
    7.7815  -10.5187    0.0000 C   0  0  0
    6.4833   -9.7656    0.0000 C   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  3  0
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5928   -4.2039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 15 17  1
 15 18  1
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 19 24  1
M  CHG  1  15   1
M  END
> <Name>
Molecule2377

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2402

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
669

> <KregionPAH_Count>
0

> <Molecular_Weight>
332.58628

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2379
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 Cl  0  0  0
    6.5030    2.2508    0.0000 N   0  0  0
    7.5431    2.8494    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  1
 10 11  1
  8 12  1
 12 13  2
M  END
> <Name>
Molecule2379

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2404

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2642

> <KregionPAH_Count>
0

> <Molecular_Weight>
208.60296

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2383
  MOLSOFT 08121118112D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.8509   -5.8560    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 O   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    7.5257   -7.6666    0.0000 O   0  0  0
    6.4833   -9.7656    0.0000 C   0  0  0
    7.7798  -10.5202    0.0000 C   0  0  0
    7.7746  -12.0202    0.0000 C   0  0  0
    6.4729  -12.7657    0.0000 C   0  0  0
    5.1765  -12.0112    0.0000 C   0  0  0
    5.1817  -10.5112    0.0000 C   0  0  0
    2.5665   -4.4924    0.0000 C   0  0  0
    1.2660   -5.2416    0.0000 O   0  0  0
   -0.0335   -4.4908    0.0000 C   0  0  0
   -0.0328   -3.2908    0.0000 O   0  0  0
   -1.3340   -5.2400    0.0000 C   0  0  0
   -2.6339   -4.4915    0.0000 C   0  0  0
   -3.9321   -5.2430    0.0000 C   0  0  0
   -3.9305   -6.7430    0.0000 C   0  0  0
   -2.6306   -7.4915    0.0000 C   0  0  0
   -1.3324   -6.7401    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
  2 13  1
 13 14  1
 14 15  1
 15 16  2
 15 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
  2 23  1
 23 24  1
 24 25  1
 25 26  2
 25 27  1
 27 28  2
 28 29  1
 29 30  2
 30 31  1
 31 32  2
 27 32  1
M  END
> <Name>
Molecule2383

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2408

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1004

> <KregionPAH_Count>
0

> <Molecular_Weight>
432.46516

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2385
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
M  END
> <Name>
Molecule2385

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2410

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
81

> <KregionPAH_Count>
0

> <Molecular_Weight>
130.18485

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2386
  MOLSOFT 08121118112D

 35 36  0  0  0  0  0  0  0  0999 V2000
  -24.1196   17.4796    0.0000 C   0  0  0
  -22.9362   17.2808    0.0000 C   0  0  0
  -22.4106   15.8750    0.0000 C   0  0  0
  -20.9305   15.6263    0.0000 C   0  0  0
  -20.4050   14.2205    0.0000 C   0  0  0
  -18.9249   13.9718    0.0000 C   0  0  0
  -18.3993   12.5660    0.0000 C   0  0  0
  -16.9192   12.3174    0.0000 C   0  0  0
  -16.3937   10.9116    0.0000 C   0  0  0
  -14.9136   10.6629    0.0000 C   0  0  0
  -14.3880    9.2571    0.0000 C   0  0  0
  -12.9080    9.0084    0.0000 C   0  0  0
  -12.3824    7.6026    0.0000 C   0  0  0
  -10.9023    7.3539    0.0000 C   0  0  0
  -10.3767    5.9481    0.0000 C   0  0  0
   -8.8967    5.6995    0.0000 C   0  0  0
   -8.3711    4.2937    0.0000 C   0  0  0
   -6.8910    4.0450    0.0000 C   0  0  0
   -6.1274    4.9707    0.0000 O   0  0  0
   -6.3654    2.6392    0.0000 O   0  0  0
   -4.8854    2.3905    0.0000 C   0  0  0
   -4.3608    0.9869    0.0000 C   0  0  0
   -5.1640   -0.2295    0.0000 C   0  0  0
   -4.2919   -1.4230    0.0000 C   0  0  0
   -2.8689   -0.9181    0.0000 C   0  0  0
   -1.6754   -1.7673    0.0000 C   0  0  0
    0.0000   -1.3541    0.0000 C   0  0  0
    0.3672    0.0000    0.0000 C   0  0  0
   -0.3213    1.2853    0.0000 C   0  0  3
   -1.7902    1.5836    0.0000 C   0  0  0
   -2.9378    0.5738    0.0000 C   0  0  0
    0.5845    2.4849    0.0000 C   0  0  0
    0.1175    3.5904    0.0000 C   0  0  0
    1.7753    2.3370    0.0000 C   0  0  0
   -1.9001   -2.9460    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  2
 18 20  1
 20 21  1
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 27 28  1
 29 28  1
 29 30  1
 30 31  2
 22 31  1
 25 31  1
 29 32  1
 32 33  2
 32 34  1
 26 35  1
M  END
> <Name>
Molecule2386

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2411

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
260

> <KregionPAH_Count>
0

> <Molecular_Weight>
480.76478

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2387
  MOLSOFT 08121118112D

 27 31  0  0  0  0  0  0  0  0999 V2000
    7.0431    1.4678    0.0000 C   0  0  0
    6.0258    2.1041    0.0000 O   0  0  0
    4.7000    1.4000    0.0000 C   0  0  0
    4.7000    0.0000    0.0000 C   0  0  0
    3.3600   -0.8900    0.0000 C   0  0  0
    2.0000   -0.1200    0.0000 C   0  0  0
    0.6700   -0.8900    0.0000 C   0  0  0
    0.6700   -2.4200    0.0000 C   0  0  0
   -0.6600   -3.1800    0.0000 C   0  0  0
   -2.0000   -2.4200    0.0000 C   0  0  0
   -3.3500   -3.1800    0.0000 C   0  0  0
   -4.6900   -2.3900    0.0000 C   0  0  0
   -6.1600   -2.8800    0.0000 O   0  0  0
   -7.0700   -1.6500    0.0000 C   0  0  0
   -6.1600   -0.4000    0.0000 O   0  0  0
   -4.6900   -0.8900    0.0000 C   0  0  0
   -3.3500    0.0000    0.0000 C   0  0  0
   -2.0000   -0.8600    0.0000 C   0  0  0
   -0.6600    0.0000    0.0000 C   0  0  0
   -0.6600    1.4200    0.0000 N   0  0  0
   -1.6996    2.0194    0.0000 C   0  0  0
    0.6700    2.1900    0.0000 C   0  0  0
    0.6700    3.3900    0.0000 O   0  0  0
    2.0000    1.4200    0.0000 C   0  0  0
    3.3600    2.1900    0.0000 C   0  0  0
    3.3781    3.6901    0.0000 O   0  0  0
    4.4242    4.2782    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 12 16  1
 16 17  2
 17 18  1
 10 18  1
 18 19  2
  7 19  1
 19 20  1
 20 21  1
 20 22  1
 22 23  2
 22 24  1
  6 24  1
 24 25  2
  3 25  1
 25 26  1
 26 27  1
M  END
> <Name>
Molecule2387

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2412

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3548

> <KregionPAH_Count>
0

> <Molecular_Weight>
363.36337

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2390
  MOLSOFT 08121118112D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 N   0  0  0
   -3.9492    0.8772    0.0000 N   0  0  0
   -4.9546    1.9903    0.0000 C   0  0  0
   -4.2067    3.2905    0.0000 N   0  0  0
   -2.7390    2.9810    0.0000 N   0  3  0
   -1.6193    3.9803    0.0000 C   0  0  0
   -0.1673    3.6256    0.0000 C   0  0  0
    0.8689    4.7101    0.0000 C   0  0  0
    0.4478    6.1498    0.0000 C   0  0  0
    1.2768    7.0174    0.0000 I   0  0  0
   -1.0096    6.5049    0.0000 C   0  0  0
   -2.0458    5.4204    0.0000 C   0  0  0
   -6.4469    1.8311    0.0000 C   0  0  0
   -7.1532    0.5134    0.0000 C   0  0  0
   -8.6524    0.4669    0.0000 C   0  0  0
   -9.4423    1.7421    0.0000 C   0  0  0
   -8.7329    3.0637    0.0000 C   0  0  0
   -7.2337    3.1102    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 10 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 18 20  1
 20 21  2
 15 21  1
 12 22  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 22 27  1
M  CHG  3   1  -1   2   1  14   1
M  END
> <Name>
Molecule2390

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2415

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3584

> <KregionPAH_Count>
0

> <Molecular_Weight>
470.24329

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2391
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  3  9  1
M  END
> <Name>
Molecule2391

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2416

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3662

> <KregionPAH_Count>
0

> <Molecular_Weight>
142.58288

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2392
  MOLSOFT 08121118112D

 24 24  0  0  0  0  0  0  0  0999 V2000
   15.6023   -2.6751    0.0000 C   0  0  0
   15.6002   -1.4751    0.0000 C   0  0  0
   16.6386   -0.8736    0.0000 O   0  0  0
   14.2989   -0.7273    0.0000 O   0  0  0
   13.0002   -1.4796    0.0000 C   0  0  0
   11.6990   -0.7319    0.0000 C   0  0  0
   10.4003   -1.4841    0.0000 C   0  0  0
   10.4024   -2.6841    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    5.2024   -2.6932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    1.0531   -2.0753    0.0000 C   0  0  0
   -1.0530   -2.0754    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  1
 20 21  1
 21 22  1
 16 22  1
 22 23  1
 22 24  1
M  END
> <Name>
Molecule2392

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2417

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1458

> <KregionPAH_Count>
0

> <Molecular_Weight>
328.48827

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2394
  MOLSOFT 08121118112D

 37 39  0  0  0  0  0  0  0  0999 V2000
   -3.5849    8.1344    0.0000 C   0  0  0
   -2.5508    7.5255    0.0000 N   0  0  0
   -1.5067    8.1169    0.0000 C   0  0  0
   -2.5627    6.0247    0.0000 C   0  0  0
   -1.2694    5.2632    0.0000 C   0  0  0
   -1.2813    3.7624    0.0000 C   0  0  0
    0.0120    3.0009    0.0000 N   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.6098    3.0009    0.0000 N   0  3  0
    3.6534    3.5933    0.0000 O   0  0  0
    1.5752    3.6089    0.0000 O   0  5  0
    2.6098   -3.0009    0.0000 N   0  0  0
    3.9150   -3.7418    0.0000 C   0  0  0
    3.9270   -5.2425    0.0000 C   0  0  0
    5.2323   -5.9834    0.0000 O   0  0  0
    5.2443   -7.4841    0.0000 C   0  0  0
    6.2879   -8.0765    0.0000 O   0  0  0
    4.2097   -8.0921    0.0000 C   0  0  0
    1.3174   -3.7640    0.0000 C   0  0  0
    1.3310   -5.2648    0.0000 C   0  0  0
    0.0387   -6.0278    0.0000 O   0  0  0
    0.0523   -7.5286    0.0000 C   0  0  0
   -0.9810   -8.1387    0.0000 O   0  0  0
    1.0972   -8.1187    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  8 21  1
 16 21  1
 20 22  1
 22 23  2
 22 24  1
 17 25  1
 25 26  1
 26 27  1
 27 28  1
 28 29  1
 29 30  2
 29 31  1
 25 32  1
 32 33  1
 33 34  1
 34 35  1
 35 36  2
 35 37  1
M  CHG  2  22   1  24  -1
M  END
> <Name>
Molecule2394

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2419

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
878

> <KregionPAH_Count>
0

> <Molecular_Weight>
511.57011

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2395
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
M  END
> <Name>
Molecule2395

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2420

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
541

> <KregionPAH_Count>
0

> <Molecular_Weight>
185.22184

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2396
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.5984   -2.7004    0.0000 O   0  0  0
    2.5988   -1.5004    0.0000 S   0  0  0
    3.6384   -0.9011    0.0000 O   0  0  0
    3.6377   -2.1009    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
M  END
> <Name>
Molecule2396

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2421

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
456

> <KregionPAH_Count>
0

> <Molecular_Weight>
158.17504

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2397
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -5.7645   -1.7275    0.0000 O   0  5  0
   -4.7184   -2.3153    0.0000 N   0  3  0
   -4.7047   -3.5152    0.0000 O   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -0.8477    2.9320    0.0000 N   0  3  0
   -0.8544    4.1320    0.0000 O   0  0  0
   -1.8838    2.3266    0.0000 O   0  5  0
    0.4500   -3.7982    0.0000 N   0  3  0
    1.4865   -4.4029    0.0000 O   0  0  0
   -0.5918   -4.3937    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  7 17  1
 12 17  1
 16 18  1
 18 19  2
 18 20  1
 10 21  1
 21 22  2
 21 23  1
M  CHG  6   1  -1   2   1  18   1  20  -1  21   1  23  -1
M  END
> <Name>
Molecule2397

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2422

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1306

> <KregionPAH_Count>
0

> <Molecular_Weight>
313.22187

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
3

> <triazene_Count>
0

$$$$
Molecule2399
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -7.6018    0.0762    0.0000 C   0  0  0
   -6.5554   -0.5112    0.0000 C   0  0  0
   -6.5413   -1.7111    0.0000 O   0  0  0
   -5.2653    0.2551    0.0000 C   0  0  0
   -5.2653    1.7672    0.0000 C   0  0  0
   -3.9535    2.5142    0.0000 C   0  0  0
   -2.6600    1.7672    0.0000 C   0  0  0
   -1.2389    2.2409    0.0000 O   0  0  0
   -0.3826    1.0203    0.0000 C   0  0  0
    0.8381    1.9312    0.0000 C   0  0  0
    0.9838    0.4190    0.0000 C   0  0  0
   -1.2389   -0.1822    0.0000 C   0  0  0
   -0.8537   -1.3187    0.0000 O   0  0  0
   -2.6600    0.2551    0.0000 C   0  0  0
   -3.9535   -0.4737    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  1
  9 11  1
  9 12  1
 12 13  2
 12 14  1
  7 14  1
 14 15  2
  4 15  1
M  END
> <Name>
Molecule2399

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2424

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1031

> <KregionPAH_Count>
0

> <Molecular_Weight>
202.206

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2402
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
    5.2000   -1.2000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
M  END
> <Name>
Molecule2402

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2427

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1871

> <KregionPAH_Count>
0

> <Molecular_Weight>
118.09463

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2404
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -6.2949   -3.5530    0.0000 C   0  0  0
   -6.3152   -2.3531    0.0000 O   0  0  0
   -5.0292   -1.5806    0.0000 C   0  0  0
   -5.0292    0.0000    0.0000 C   0  0  0
   -3.7072    0.6322    0.0000 C   0  0  0
   -2.4140    0.0000    0.0000 C   0  0  0
   -2.4140   -1.5806    0.0000 C   0  0  0
   -3.7072   -2.3278    0.0000 C   0  0  0
   -1.0921   -2.3278    0.0000 C   0  0  0
   -1.0744   -3.5277    0.0000 O   0  0  0
    0.1437   -1.5806    0.0000 C   0  0  0
    1.4657   -2.3278    0.0000 C   0  0  0
    1.4550   -3.8287    0.0000 O   0  0  0
    2.4895   -4.4368    0.0000 C   0  0  0
    2.8164   -1.5806    0.0000 C   0  0  0
    4.1120   -2.3359    0.0000 O   0  0  0
    5.1542   -1.7410    0.0000 C   0  0  0
    2.7876    0.0000    0.0000 C   0  0  0
    1.4657    0.6322    0.0000 C   0  0  0
    1.4657    2.1266    0.0000 C   0  0  0
    0.1437    2.8738    0.0000 C   0  0  0
   -1.0921    2.1266    0.0000 N   0  0  0
   -1.0921    0.6322    0.0000 C   0  0  0
    0.1437    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  7  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  1
 12 15  1
 15 16  1
 16 17  1
 15 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
  6 23  1
 23 24  2
 11 24  1
 19 24  1
M  END
> <Name>
Molecule2404

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2429

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
718

> <KregionPAH_Count>
0

> <Molecular_Weight>
321.3267

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2405
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 N   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.6332   -2.2426    0.0000 N   0  3  0
   -2.8264   -2.1154    0.0000 O   0  0  0
   -1.1470   -3.3397    0.0000 O   0  5  0
    2.6408    0.8581    0.0000 C   0  0  0
    3.8950    0.0676    0.0000 N   0  0  0
    5.0358    1.0415    0.0000 N   0  0  0
    4.4621    2.4275    0.0000 C   0  0  0
    5.0894    3.4505    0.0000 N   0  0  0
    2.9667    2.3101    0.0000 S   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  2  6  1
  6  7  1
  7  8  2
  7  9  1
  3 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 10 15  1
M  CHG  2   7   1   9  -1
M  END
> <Name>
Molecule2405

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2430

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4205

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.21583

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2407
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    5.2000   -1.2000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  5  7  1
  7  8  1
  8  9  1
  9 10  1
M  END
> <Name>
Molecule2407

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2432

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
841

> <KregionPAH_Count>
0

> <Molecular_Weight>
144.25779

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2408
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.8574   -1.6113    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    1.4975   -3.0485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -1.0666   -3.0480    0.0000 Cl  0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 N   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
  5 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  2 21  1
 16 21  1
M  END
> <Name>
Molecule2408

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2433

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2802

> <KregionPAH_Count>
0

> <Molecular_Weight>
291.77416

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2409
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -2.5978    2.7002    0.0000 N   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 N   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  2
 16 18  1
  2 18  1
  7 18  2
M  END
> <Name>
Molecule2409

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2434

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2029

> <KregionPAH_Count>
0

> <Molecular_Weight>
238.2414

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2410
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 S   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 O   0  0  0
    0.0000    2.4760    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  2  6  1
  6  7  2
  4  8  1
M  END
> <Name>
Molecule2410

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2435

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1425

> <KregionPAH_Count>
0

> <Molecular_Weight>
149.59866

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2414
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  5  0
    2.6003   -1.4977    0.0000 N   0  3  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
    0.0000    3.0008    0.0000 C   0  0  0
    1.0388    3.6015    0.0000 F   0  0  0
   -1.0394    3.6005    0.0000 F   0  0  0
   -0.0006    4.2008    0.0000 F   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
  6 11  1
 11 12  1
 11 13  1
 11 14  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2414

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2439

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1874

> <KregionPAH_Count>
0

> <Molecular_Weight>
225.55242

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2415
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -2.5030   -2.5190    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  3
   -3.7006   -0.6045    0.0000 N   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  3
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -4.9998    1.5775    0.0000 C   0  0  0
   -4.9984    2.7775    0.0000 O   0  0  0
   -6.0400    0.9791    0.0000 O   0  0  0
  2  1  1
  2  3  1
  4  3  1
  4  5  1
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  6 14  1
  9 14  1
  4 15  1
 15 16  2
 15 17  1
M  END
> <Name>
Molecule2415

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2440

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
149

> <KregionPAH_Count>
0

> <Molecular_Weight>
230.26246

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2416
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.7889    0.0269    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 S   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
  2 10  1
M  END
> <Name>
Molecule2416

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2441

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2482

> <KregionPAH_Count>
0

> <Molecular_Weight>
149.21288

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2417
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.1385   -3.3418    0.0000 O   0  0  0
    1.6281   -2.2462    0.0000 N   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 S   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  3  7  1
M  END
> <Name>
Molecule2417

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2442

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3013

> <KregionPAH_Count>
0

> <Molecular_Weight>
118.15754

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2419
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -4.1187    6.8757    0.0000 C   0  0  0
   -3.0769    6.2801    0.0000 C   0  0  0
   -3.0696    4.7793    0.0000 C   0  0  0
   -1.7667    4.0343    0.0000 C   0  0  0
   -1.7594    2.5335    0.0000 O   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  0
    3.2968    3.7367    0.0000 O   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  0
    0.8030   -0.3650    0.0000 C   0  0  0
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  1
  8 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 17 22  1
 22 23  2
  6 23  1
 14 23  1
M  END
> <Name>
Molecule2419

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2444

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
915

> <KregionPAH_Count>
0

> <Molecular_Weight>
304.3823

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2420
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.2430   -6.3636    0.0000 O   0  0  0
    0.9498   -6.4949    0.0000 C   0  0  0
    1.8372   -5.2877    0.0000 C   0  0  3
    1.3786   -3.8595    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  3
    3.8056   -3.8679    0.0000 C   0  0  3
    4.9460   -3.4943    0.0000 O   0  0  0
    3.3372   -5.2929    0.0000 C   0  0  3
    4.0391   -6.2662    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.8968   -0.7523    0.0000 N   0  0  0
    3.8972    0.4477    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  3  2  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  6  8  1
  3  8  1
  8  9  1
  5 10  1
 10 11  1
 11 12  2
 10 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 16 19  1
 19 20  2
 19 21  1
M  CHG  2  19   1  21  -1
M  END
> <Name>
Molecule2420

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2445

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
722

> <KregionPAH_Count>
0

> <Molecular_Weight>
299.23681

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2422
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -8.8378    3.5932    0.0000 N   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
  5 15  1
 15 16  2
  2 16  1
M  END
> <Name>
Molecule2422

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2447

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2623

> <KregionPAH_Count>
0

> <Molecular_Weight>
210.27436

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2423
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  7  9  2
  9 10  1
 10 11  1
 10 12  2
  5 12  1
M  END
> <Name>
Molecule2423

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2448

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
358

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.63009

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2424
  MOLSOFT 08121118112D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.4838   -9.4648    0.0000 C   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  3
    4.1470   -8.1099    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -9.0967    3.7462    0.0000 O   0  0  0
   -9.0951    4.9462    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 14 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  1
 22 25  1
 25 26  2
 19 26  1
M  END
> <Name>
Molecule2424

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2449

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1751

> <KregionPAH_Count>
0

> <Molecular_Weight>
351.43879

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2425
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.2489    3.5938    0.0000 O   0  5  0
   -1.2907    2.9981    0.0000 N   0  3  0
   -2.3272    3.6028    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  4 13  1
  8 13  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2425

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2450

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
363

> <KregionPAH_Count>
0

> <Molecular_Weight>
174.15614

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2427
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
M  END
> <Name>
Molecule2427

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2452

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1034

> <KregionPAH_Count>
0

> <Molecular_Weight>
143.18515

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2428
  MOLSOFT 08121118112D

  8  9  0  0  0  0  0  0  0  0999 V2000
   -4.2300   -0.2500    0.0000 C   0  0  0
   -3.7900   -1.8100    0.0000 C   0  0  0
   -2.2400   -2.2200    0.0000 C   0  0  0
   -1.0800   -1.0700    0.0000 C   0  0  0
   -1.5100    0.4400    0.0000 C   0  0  0
   -3.0900    0.8700    0.0000 C   0  0  0
    0.0000   -2.2500    0.0000 C   0  0  0
    0.4100   -0.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  1  6  1
  4  7  1
  7  8  1
  4  8  1
M  END
> <Name>
Molecule2428

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2453

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2194

> <KregionPAH_Count>
0

> <Molecular_Weight>
112.16957

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2429
  MOLSOFT 08121118112D

  7  8  0  0  0  0  0  0  0  0999 V2000
   -5.4597    1.1658    0.0000 C   0  0  0
   -5.4597   -0.2914    0.0000 C   0  0  0
   -4.1773   -1.0298    0.0000 C   0  0  0
   -2.8950   -0.2914    0.0000 C   0  0  3
   -1.5349    0.5440    0.0000 O   0  0  0
   -2.8950    1.2046    0.0000 C   0  0  3
   -4.1773    1.9429    0.0000 C   0  0  0
  1  2  1
  2  3  1
  4  3  1
  4  5  1
  6  5  1
  4  6  1
  6  7  1
  1  7  1
M  END
> <Name>
Molecule2429

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2454

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1229

> <KregionPAH_Count>
0

> <Molecular_Weight>
98.143

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2430
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  1
  7  9  2
  2  9  1
M  END
> <Name>
Molecule2430

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2455

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
920

> <KregionPAH_Count>
0

> <Molecular_Weight>
120.19158

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2432
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
   -2.8092   -4.4193    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  2 19  1
 19 20  1
  9 20  1
 20 21  2
 12 21  1
 16 21  1
M  END
> <Name>
Molecule2432

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2457

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3283

> <KregionPAH_Count>
0

> <Molecular_Weight>
266.33585

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2433
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -8.8513    1.3383    0.0000 C   0  0  0
   -7.8109    0.7403    0.0000 O   0  0  0
   -6.5121    1.4924    0.0000 P   0  0  0
   -6.5141    2.6924    0.0000 S   0  0  0
   -7.8373    2.2571    0.0000 O   0  0  0
   -7.8382    3.4571    0.0000 C   0  0  0
   -5.2109    0.7445    0.0000 S   0  0  0
   -3.9122    1.4966    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 N   0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2928    2.6973    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  3  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
  9 18  1
 18 19  2
M  END
> <Name>
Molecule2433

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2458

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
555

> <KregionPAH_Count>
0

> <Molecular_Weight>
317.32434

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
1

$$$$
Molecule2434
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    3.9031    2.2508    0.0000 N   0  0  0
    4.9431    2.8494    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  5 10  1
 10 11  2
M  END
> <Name>
Molecule2434

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2459

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2488

> <KregionPAH_Count>
0

> <Molecular_Weight>
162.10083

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2435
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -6.0246    0.0892    0.0000 O   0  5  0
   -5.2274   -0.8077    0.0000 N   0  3  0
   -5.6058   -1.9465    0.0000 O   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
    5.0673    1.4206    0.0000 N   0  3  0
    5.8067    0.4754    0.0000 O   0  0  0
    5.5166    2.5333    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  4 17  1
 16 18  1
  6 18  1
 18 19  2
  9 19  1
 13 19  1
 11 20  1
 20 21  2
 20 22  1
M  CHG  4   1  -1   2   1  20   1  22  -1
M  END
> <Name>
Molecule2435

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2460

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
759

> <KregionPAH_Count>
2

> <Molecular_Weight>
292.24571

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule2437
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.8509   -5.8560    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    4.9292   -5.8600    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
M  END
> <Name>
Molecule2437

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2462

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3604

> <KregionPAH_Count>
0

> <Molecular_Weight>
179.17595

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2439
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -4.2950    0.7495    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.0464    3.5682    0.0000 N   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    4.2483    0.9031    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 11 13  1
  8 13  1
 13 14  1
  9 15  2
  5 15  1
 15 16  1
  2 16  2
M  END
> <Name>
Molecule2439

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2464

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3435

> <KregionPAH_Count>
0

> <Molecular_Weight>
213.23854

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2443
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  9 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule2443

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2468

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
843

> <KregionPAH_Count>
0

> <Molecular_Weight>
195.17206

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2444
  MOLSOFT 08121118112D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -2.8989    2.4297    0.0000 C   0  0  0
   -3.5488    1.4210    0.0000 C   0  0  0
   -4.7474    1.4798    0.0000 O   0  0  0
   -2.8622    0.0864    0.0000 O   0  0  0
   -1.3600    0.0000    0.0000 C   0  0  3
   -0.9500    1.3800    0.0000 C   0  0  3
   -1.8901    2.1258    0.0000 O   0  0  0
    0.4800    2.1800    0.0000 C   0  0  3
    1.8300    1.7000    0.0000 O   0  0  0
    2.3500    0.5600    0.0000 C   0  0  3
    3.2700   -0.2800    0.0000 C   0  0  0
    3.0000   -1.5000    0.0000 C   0  0  0
    3.8794   -2.3165    0.0000 C   0  0  0
    1.8000   -1.8800    0.0000 C   0  0  0
    1.5330   -3.0499    0.0000 O   0  0  0
    0.8800   -1.0200    0.0000 C   0  0  3
    0.3998   -2.1197    0.0000 O   0  0  0
    1.1400    0.1900    0.0000 C   0  0  3
   -0.1964   -0.4997    0.0000 C   0  0  0
   -0.2543   -1.6983    0.0000 O   0  0  0
   -0.1200    0.7200    0.0000 C   0  0  3
   -0.7765   -0.2845    0.0000 C   0  0  0
    0.0000    3.5900    0.0000 C   0  0  3
   -0.9700    4.7600    0.0000 C   0  0  0
    0.5000    5.0000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  6  8  1
  8  9  1
 10  9  1
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
 16 14  1
 16 17  1
 16 18  1
 10 18  1
 18 19  1
 19 20  1
 18 21  1
  5 21  1
 21 22  1
 21 23  1
  8 23  1
 23 24  1
 24 25  1
 23 25  1
M  END
> <Name>
Molecule2444

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2469

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4061

> <KregionPAH_Count>
0

> <Molecular_Weight>
354.35177

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2445
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  3
    4.5642   -5.0103    0.0000 C   0  0  0
    5.3142   -3.7112    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
 10  2  1
 10 11  1
 11 12  1
 10 12  1
M  END
> <Name>
Molecule2445

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2470

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3212

> <KregionPAH_Count>
0

> <Molecular_Weight>
163.17326

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2447
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.0178   -4.7292    0.0000 C   0  0  0
    1.7978   -3.5496    0.0000 O   0  0  0
    2.9374   -2.5729    0.0000 C   0  0  0
    4.0691   -2.9718    0.0000 O   0  0  0
    2.6690   -1.1314    0.0000 C   0  0  3
    3.3508    0.0290    0.0000 O   0  0  0
    2.6690    1.2040    0.0000 C   0  0  3
    2.0701    0.1641    0.0000 C   0  0  0
    1.2910    1.2040    0.0000 C   0  0  3
    1.9166    2.2280    0.0000 C   0  0  0
    0.0913    1.1770    0.0000 O   0  0  0
    0.6092    0.0290    0.0000 N   0  0  0
    1.2910   -1.1314    0.0000 C   0  0  0
    0.6949   -2.1729    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  5  3  1
  5  6  1
  7  6  1
  5  7  1
  7  8  1
  7  9  1
  9 10  1
  9 11  1
  9 12  1
 12 13  1
  5 13  1
 13 14  2
M  END
> <Name>
Molecule2447

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2472

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2394

> <KregionPAH_Count>
0

> <Molecular_Weight>
201.17664

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2448
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -5.9522   -0.2949    0.0000 O   0  5  0
   -5.3504   -1.3331    0.0000 N   0  3  0
   -5.9490   -2.3732    0.0000 O   0  0  0
   -3.8500   -1.3300    0.0000 C   0  0  0
   -3.0800   -2.6600    0.0000 C   0  0  0
   -1.5300   -2.6600    0.0000 C   0  0  0
   -0.7600   -1.3300    0.0000 C   0  0  0
    0.7600   -1.3300    0.0000 C   0  0  0
    1.5300   -2.6600    0.0000 C   0  0  0
    3.0800   -2.6600    0.0000 C   0  0  0
    3.8500   -1.3300    0.0000 C   0  0  0
    3.0800    0.0000    0.0000 C   0  0  0
    3.8500    1.3300    0.0000 C   0  0  0
    3.0800    2.6600    0.0000 C   0  0  0
    1.5300    2.6600    0.0000 C   0  0  0
    0.7600    1.3300    0.0000 C   0  0  0
   -0.7600    1.3300    0.0000 C   0  0  0
   -1.5300    2.6600    0.0000 C   0  0  0
   -3.0800    2.6600    0.0000 C   0  0  0
   -3.8500    1.3300    0.0000 C   0  0  0
   -3.0800    0.0000    0.0000 C   0  0  0
   -1.5300    0.0000    0.0000 C   0  0  0
    1.5300    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
  4 21  1
 21 22  2
  7 22  1
 17 22  1
 16 23  2
  8 23  1
 12 23  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2448

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
2

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2473

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3562

> <KregionPAH_Count>
0

> <Molecular_Weight>
297.30683

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2451
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  3
   -3.9492    0.8772    0.0000 O   0  0  0
   -4.9546    1.9903    0.0000 C   0  0  3
   -6.4441    1.8282    0.0000 C   0  0  0
   -7.0504    0.4553    0.0000 O   0  0  0
   -8.5424    0.2930    0.0000 P   0  0  0
   -9.0271   -0.8047    0.0000 O   0  0  0
   -9.2510    1.2614    0.0000 O   0  0  0
   -9.7354    0.1637    0.0000 O   0  0  0
   -4.2067    3.2905    0.0000 C   0  0  3
   -4.6965    4.3860    0.0000 O   0  0  0
   -2.7390    2.9810    0.0000 C   0  0  3
   -1.8437    3.7801    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  2  8  1
  9  6  1
  9 10  1
 11 10  1
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 14 16  1
 14 17  1
 11 18  1
 18 19  1
 18 20  1
  9 20  1
 20 21  1
M  END
> <Name>
Molecule2451

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2476

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3545

> <KregionPAH_Count>
0

> <Molecular_Weight>
323.19652

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2452
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.3615    1.3842    0.0000 O   0  5  0
    4.2567    0.5852    0.0000 N   0  3  0
    5.3963    0.9614    0.0000 O   0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0
    4.9531   -1.9978    0.0000 N   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  0
    2.7343   -2.9815    0.0000 N   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  4  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2452

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2477

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2215

> <KregionPAH_Count>
0

> <Molecular_Weight>
189.17078

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2453
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 C   0  0  0
    9.0999    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
  9 11  1
M  END
> <Name>
Molecule2453

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2478

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2408

> <KregionPAH_Count>
0

> <Molecular_Weight>
158.23801

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2454
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -6.5025   -0.7576    0.0000 C   0  0  0
   -7.5426   -1.3561    0.0000 O   0  0  0
   -5.4643   -1.3594    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  2
 18 20  1
M  END
> <Name>
Molecule2454

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2479

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2001

> <KregionPAH_Count>
0

> <Molecular_Weight>
269.2985

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2455
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
   -2.5988    1.5004    0.0000 S   0  0  0
   -2.5996    2.7004    0.0000 O   0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0
   -3.6383    2.0999    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  8 10  1
 10 11  2
 10 12  1
  7 13  1
 13 14  2
 13 15  2
 13 16  1
M  CHG  4   1  -1   2   1  10   1  12  -1
M  END
> <Name>
Molecule2455

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2480

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3234

> <KregionPAH_Count>
0

> <Molecular_Weight>
248.17016

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule2457
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
    1.3000    1.9500    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  2  7  1
M  END
> <Name>
Molecule2457

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2482

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3458

> <KregionPAH_Count>
0

> <Molecular_Weight>
159.39844

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
5

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2458
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  7  9  1
M  END
> <Name>
Molecule2458

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2483

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
828

> <KregionPAH_Count>
0

> <Molecular_Weight>
131.09009

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2461
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -3.9579   -3.4569    0.0000 C   0  0  0
   -4.9980   -2.8585    0.0000 C   0  0  0
   -6.0362   -3.4604    0.0000 O   0  0  0
   -4.9998   -1.3577    0.0000 N   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    5.0387   -1.3529    0.0000 N   0  0  0
    6.3375   -0.6009    0.0000 C   0  0  0
    7.3779   -1.1990    0.0000 O   0  0  0
    6.3357    0.5991    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 15 17  1
 13 18  2
 18 19  1
 19 20  2
  8 20  1
 11 20  1
  9 21  2
  5 21  1
M  END
> <Name>
Molecule2461

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
2

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2486

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1990

> <KregionPAH_Count>
0

> <Molecular_Weight>
280.32114

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2462
  MOLSOFT 08121118112D

 33 37  0  0  0  0  0  0  0  0999 V2000
   -5.6621    5.9755    0.0000 C   0  0  0
   -5.6616    4.7755    0.0000 N   0  0  0
   -6.7008    4.1753    0.0000 C   0  0  0
   -4.3620    4.0248    0.0000 C   0  0  0
   -4.3592    2.5248    0.0000 C   0  0  0
   -3.0587    1.7773    0.0000 C   0  0  0
   -1.7613    2.5296    0.0000 C   0  0  0
   -1.7639    4.0297    0.0000 C   0  0  0
   -3.0643    4.7773    0.0000 C   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  3
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    2.0413    2.9885    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    4.5625    0.3285    0.0000 C   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    3.3384    1.3372    0.0000 O   0  0  0
    4.5993    3.2532    0.0000 C   0  0  0
    5.9034    2.5103    0.0000 C   0  0  0
    7.1993    3.2675    0.0000 C   0  0  0
    8.2420    2.6735    0.0000 O   0  0  0
    0.8030   -0.3650    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -5.2209   -2.4390    0.0000 O   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
 10  7  1
 10 11  1
 12 11  1
 12 13  1
 12 14  1
 14 15  1
 15 16  1
 17 16  1
 12 17  1
 17 18  1
 17 19  1
 19 20  2
 20 21  1
 21 22  1
 14 23  1
 23 24  1
 24 25  1
 25 26  1
 26 27  2
 27 28  1
 28 29  2
 28 30  1
 30 31  1
 31 32  1
 26 32  1
 32 33  2
 10 33  1
 23 33  1
M  END
> <Name>
Molecule2462

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2487

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3214

> <KregionPAH_Count>
0

> <Molecular_Weight>
447.60897

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2463
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -4.2950    0.7495    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    2.9760   -1.9598    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.0464    3.5682    0.0000 N   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    4.2483    0.9031    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  7  9  2
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 12 14  1
  9 14  1
 14 15  1
 10 16  2
  5 16  1
 16 17  1
  2 17  2
M  END
> <Name>
Molecule2463

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2488

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
548

> <KregionPAH_Count>
0

> <Molecular_Weight>
227.26512

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2464
  MOLSOFT 08121118112D

 21 21  0  0  0  0  0  0  0  0999 V2000
   11.4386   -0.8827    0.0000 C   0  0  0
   10.4003   -1.4841    0.0000 C   0  0  0
   10.4024   -2.6841    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  3
    6.4990   -0.7409    0.0000 N   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    5.2024   -2.6932    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
    7.7998   -2.9895    0.0000 C   0  0  0
    6.7608   -3.5898    0.0000 O   0  0  0
    8.8391   -3.5895    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 11 17  1
 17 18  1
  5 19  1
 19 20  2
 19 21  1
M  END
> <Name>
Molecule2464

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2489

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3961

> <KregionPAH_Count>
0

> <Molecular_Weight>
334.19507

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2465
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  7  9  2
  2  9  1
M  END
> <Name>
Molecule2465

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2490

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2657

> <KregionPAH_Count>
0

> <Molecular_Weight>
123.15246

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2466
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.1385   -3.3418    0.0000 Cl  0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 O   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  3  8  1
M  END
> <Name>
Molecule2466

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2491

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3231

> <KregionPAH_Count>
0

> <Molecular_Weight>
132.54499

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2467
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -3.9034    4.9484    0.0000 Cl  0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -6.2395    3.5946    0.0000 N   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -6.2352    0.8946    0.0000 Cl  0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  1
 10 12  2
 12 13  1
 12 14  1
 14 15  1
 14 16  2
  8 16  1
M  END
> <Name>
Molecule2467

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2492

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1487

> <KregionPAH_Count>
0

> <Molecular_Weight>
253.1272

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2468
  MOLSOFT 08121118112D

 36 39  0  0  0  0  0  0  0  0999 V2000
   -8.8548   -1.3566    0.0000 C   0  0  0
   -7.8146   -0.7583    0.0000 O   0  0  0
   -7.8113    0.7426    0.0000 C   0  0  0
   -9.1103    1.4927    0.0000 C   0  0  0
   -9.1101    2.9927    0.0000 C   0  0  0
  -10.4114    3.7406    0.0000 N   0  0  0
  -11.7101    2.9885    0.0000 N   0  0  0
  -13.0113    3.7363    0.0000 C   0  0  0
  -14.3105    2.9865    0.0000 C   0  0  0
  -15.6095    3.7366    0.0000 C   0  0  0
  -15.6094    5.2366    0.0000 C   0  0  0
  -16.6485    5.8367    0.0000 N   0  0  0
  -14.3103    5.9865    0.0000 C   0  0  0
  -13.0113    5.2364    0.0000 C   0  0  0
   -7.8110    3.7426    0.0000 C   0  0  0
   -7.8109    4.9426    0.0000 C   0  0  0
   -6.5121    2.9924    0.0000 C   0  0  0
   -6.5121    1.4924    0.0000 C   0  0  0
   -5.2109    0.7445    0.0000 N   0  0  0
   -3.9122    1.4966    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2928    2.6973    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    3.6321    1.3486    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.9106   -1.4992    0.0000 S   0  0  0
   -3.9112   -2.6992    0.0000 O   0  0  0
   -4.9497   -0.8990    0.0000 O   0  0  0
   -4.9500   -2.0989    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
  5 15  2
 15 16  1
 15 17  1
 17 18  2
  3 18  1
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 22 24  1
 24 25  2
 25 26  1
 26 27  1
 26 28  2
 28 29  1
 29 30  2
 24 30  1
 30 31  1
 31 32  2
 21 32  1
 32 33  1
 33 34  2
 33 35  2
 33 36  1
M  END
> <Name>
Molecule2468

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2494

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3896

> <KregionPAH_Count>
0

> <Molecular_Weight>
506.53367

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
2

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2470
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  2
  9 11  1
  6 12  1
 12 13  2
 12 14  1
M  CHG  4   9   1  11  -1  12   1  14  -1
M  END
> <Name>
Molecule2470

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2496

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
416

> <KregionPAH_Count>
0

> <Molecular_Weight>
217.56666

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule2471
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
    2.1346   -2.9835    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  2 19  1
 19 20  1
 15 20  1
 20 21  2
  4 21  1
 12 21  1
M  END
> <Name>
Molecule2471

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2497

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2612

> <KregionPAH_Count>
0

> <Molecular_Weight>
266.33585

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2472
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.9395   -1.3433    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
M  END
> <Name>
Molecule2472

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2498

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1538

> <KregionPAH_Count>
0

> <Molecular_Weight>
137.17904

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2473
  MOLSOFT 08121118112D

 20 20  0  0  0  0  0  0  0  0999 V2000
    8.8387   -0.8872    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 O   0  0  0
    5.2003   -1.4932    0.0000 P   0  0  0
    5.2024   -2.6932    0.0000 O   0  0  0
    6.5256   -2.2578    0.0000 O   0  0  0
    6.5270   -3.7586    0.0000 C   0  0  0
    7.5664   -4.3583    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6060   -2.9986    0.0000 C   0  0  0
    3.6472   -3.5953    0.0000 Br  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 10 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 16 18  1
 18 19  2
 13 19  1
 19 20  1
M  END
> <Name>
Molecule2473

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2499

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1496

> <KregionPAH_Count>
0

> <Molecular_Weight>
404.02092

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2476
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.3835    4.2546    0.0000 O   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    3.0102    3.7799    0.0000 N   0  3  0
    4.1792    4.0510    0.0000 O   0  0  0
    2.1912    4.6569    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 15 16  1
 11 16  1
 16 17  2
  4 17  1
  8 17  1
 14 18  1
 18 19  2
 18 20  1
M  CHG  2  18   1  20  -1
M  END
> <Name>
Molecule2476

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2503

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2458

> <KregionPAH_Count>
1

> <Molecular_Weight>
263.24755

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2478
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
    2.5972    1.5031    0.0000 N   0  3  0
    2.5955    2.7031    0.0000 O   0  0  0
    3.6375    0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
  9 11  1
  4 12  1
 12 13  2
 12 14  1
M  CHG  4   9   1  11  -1  12   1  14  -1
M  END
> <Name>
Molecule2478

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2505

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
288

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.13294

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule2479
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    1.5000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    1.5000    0.0000 C   0  0  0
    6.2394    2.0997    0.0000 N   0  0  0
    3.9000   -0.7508    0.0000 C   0  0  0
    3.9000   -1.9508    0.0000 N   0  0  0
    2.6000    3.0008    0.0000 C   0  0  0
    2.6000    4.2008    0.0000 N   0  0  0
  1  2  3
  2  3  1
  3  4  2
  4  5  1
  5  6  3
  4  7  1
  7  8  3
  3  9  1
  9 10  3
M  END
> <Name>
Molecule2479

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2506

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1409

> <KregionPAH_Count>
0

> <Molecular_Weight>
128.091

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2481
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.8521    1.3675    0.0000 C   0  0  0
    2.6600    1.2300    0.0000 C   0  0  0
    1.8400    0.1800    0.0000 C   0  0  0
    2.4000   -1.0600    0.0000 C   0  0  0
    1.7400   -2.2000    0.0000 C   0  0  0
    0.1400   -2.2000    0.0000 C   0  0  0
   -0.3916   -3.2758    0.0000 C   0  0  0
   -0.7700   -1.0100    0.0000 C   0  0  3
   -2.5000   -1.0100    0.0000 C   0  0  0
   -2.5000    0.6900    0.0000 C   0  0  0
   -2.1855    1.8480    0.0000 C   0  0  0
   -3.6581    0.3757    0.0000 C   0  0  0
   -0.7700    0.6900    0.0000 C   0  0  3
    0.1100    1.7500    0.0000 C   0  0  0
    1.5800    2.1000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  8  6  1
  8  9  1
  9 10  1
 10 11  1
 10 12  1
 13 10  1
  8 13  1
 13 14  1
 14 15  1
  2 15  1
M  END
> <Name>
Molecule2481

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2508

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4148

> <KregionPAH_Count>
0

> <Molecular_Weight>
204.35106

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2485
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Cl  0  0  0
    3.6391   -0.6002    0.0000 Cl  0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  4  6  1
  4  7  1
M  END
> <Name>
Molecule2485

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2512

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1827

> <KregionPAH_Count>
0

> <Molecular_Weight>
161.41432

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2486
  MOLSOFT 08121118112D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 S   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -2.6004   -2.9949    0.0000 C   0  0  0
   -3.9021   -3.7405    0.0000 C   0  0  0
   -3.9072   -5.2404    0.0000 C   0  0  0
   -4.9485   -5.8369    0.0000 O   0  0  0
   -2.6108   -5.9949    0.0000 C   0  0  0
   -1.3092   -5.2494    0.0000 C   0  0  0
   -0.2720   -5.8530    0.0000 C   0  0  0
   -5.1992   -2.9856    0.0000 C   0  0  0
   -5.1958   -1.7856    0.0000 C   0  0  0
   -6.2403   -3.5823    0.0000 C   0  0  0
   -6.2366   -2.3825    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 C   0  0  0
   -2.5996    2.7004    0.0000 C   0  0  0
   -3.6378    0.9001    0.0000 C   0  0  0
   -3.6383    2.0999    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
 10 16  1
 16 17  1
 12 18  1
 18 19  1
 18 20  1
 18 21  1
  6 22  1
 22 23  1
 22 24  1
 22 25  1
M  END
> <Name>
Molecule2486

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2513

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
177

> <KregionPAH_Count>
0

> <Molecular_Weight>
358.53739

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2487
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.5190    0.0000 N   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  3
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  2 14  1
  9 14  1
M  END
> <Name>
Molecule2487

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2514

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
179

> <KregionPAH_Count>
0

> <Molecular_Weight>
181.23314

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2489
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    5.2030   -1.5008    0.0000 C   0  0  0
    6.2431   -2.0994    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  5  8  1
  8  9  1
M  END
> <Name>
Molecule2489

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2516

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3145

> <KregionPAH_Count>
0

> <Molecular_Weight>
129.24315

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2490
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  3
    3.3408   -4.2142    0.0000 C   0  0  0
    1.8408   -4.2089    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  2  4  1
  1  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
  8 16  1
 16 17  2
  5 17  1
M  END
> <Name>
Molecule2490

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2517

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2743

> <KregionPAH_Count>
0

> <Molecular_Weight>
224.29764

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2492
  MOLSOFT 08121118112D

 23 28  0  0  0  0  0  0  0  0999 V2000
    2.5926    0.0000    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -5.1962    1.5000    0.0000 C   0  0  0
   -5.1962    3.0000    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -1.2991    5.2500    0.0000 C   0  0  0
    0.0000    6.0000    0.0000 C   0  0  0
    1.2990    5.2500    0.0000 C   0  0  0
    1.2990    3.7500    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  1  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
  5 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
  4 23  1
 18 23  1
M  END
> <Name>
Molecule2492

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2519

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
824

> <KregionPAH_Count>
0

> <Molecular_Weight>
294.34596

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2493
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0804    1.6541    0.0000 C   0  0  0
   -0.2503    0.5006    0.0000 C   0  0  0
    0.7018   -0.2297    0.0000 C   0  0  0
   -1.3312    1.0695    0.0000 C   0  0  3
   -2.4462    0.5689    0.0000 C   0  0  0
   -3.0606   -0.5006    0.0000 C   0  0  0
   -1.9228    0.0000    0.0000 C   0  0  3
   -1.5588    2.2756    0.0000 C   0  0  0
   -0.8192   -0.6144    0.0000 C   0  0  0
   -0.4397   -1.7528    0.0000 C   0  0  0
  1  2  1
  2  3  1
  4  2  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  4  8  1
  7  9  1
  2  9  1
  9 10  2
M  END
> <Name>
Molecule2493

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2520

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4327

> <KregionPAH_Count>
0

> <Molecular_Weight>
136.23404

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2494
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  3
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  4  2  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  1
  4 10  1
 10 11  2
M  END
> <Name>
Molecule2494

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2521

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
303

> <KregionPAH_Count>
0

> <Molecular_Weight>
154.24931

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2495
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -2.8664    3.6008    0.0000 C   0  0  0
   -3.9067    3.0027    0.0000 C   0  0  0
   -4.9447    3.6050    0.0000 O   0  0  0
   -3.9091    1.5019    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  8 13  1
 13 14  2
  5 14  1
M  END
> <Name>
Molecule2495

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2522

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2386

> <KregionPAH_Count>
0

> <Molecular_Weight>
186.20989

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2496
  MOLSOFT 08121118112D

 19 23  0  0  0  0  0  0  0  0999 V2000
    5.2400   -0.9019    0.0000 O   0  0  0
    4.0400   -0.9100    0.0000 C   0  0  3
    2.8800   -2.2900    0.0000 C   0  0  0
    1.6100   -1.7000    0.0000 C   0  0  0
    0.2600   -2.4400    0.0000 C   0  0  0
   -1.0700   -1.6800    0.0000 C   0  0  0
   -2.4100   -2.4400    0.0000 C   0  0  0
   -3.7400   -1.6800    0.0000 C   0  0  0
   -3.7400   -0.1600    0.0000 C   0  0  0
   -2.4100    0.5900    0.0000 C   0  0  0
   -2.4100    2.1100    0.0000 C   0  0  0
   -1.0700    2.8700    0.0000 C   0  0  0
    0.2600    2.1100    0.0000 C   0  0  0
    1.4700    2.7600    0.0000 C   0  0  0
    2.7700    2.0600    0.0000 C   0  0  0
    2.7700    0.5600    0.0000 C   0  0  0
    1.5900   -0.1700    0.0000 C   0  0  0
    0.2600    0.5900    0.0000 C   0  0  0
   -1.0700   -0.1600    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
  2 16  1
 16 17  2
  4 17  1
 17 18  1
 13 18  1
 18 19  2
  6 19  1
 10 19  1
M  END
> <Name>
Molecule2496

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2523

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2797

> <KregionPAH_Count>
1

> <Molecular_Weight>
244.28727

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2497
  MOLSOFT 08121118112D

 22 22  0  0  0  0  0  0  0  0999 V2000
    5.1877   -7.2109    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    6.2297   -5.4127    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  3
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  3
   -3.8969   -0.4545    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8003    1.4887    0.0000 C   0  0  0
   -8.8387    0.8872    0.0000 C   0  0  0
   -7.8024    2.6887    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 14 13  1
 14 15  1
 14 16  1
 16 17  1
 17 18  1
 18 19  1
 18 20  1
 12 21  1
 21 22  2
  9 22  1
M  END
> <Name>
Molecule2497

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2524

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3529

> <KregionPAH_Count>
0

> <Molecular_Weight>
304.51324

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2499
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  1
  9 11  2
  4 11  1
M  END
> <Name>
Molecule2499

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2526

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3964

> <KregionPAH_Count>
0

> <Molecular_Weight>
191.01146

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2501
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 S   0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0
   -3.6383    2.0999    0.0000 O   0  0  0
   -2.5998    3.0012    0.0000 O   0  0  0
   -3.8995    3.7516    0.0000 C   0  0  0
   -3.9005    5.2525    0.0000 C   0  0  3
   -4.6487    6.4612    0.0000 C   0  0  0
   -3.1487    6.4590    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  8 10  2
  8 11  1
 11 12  1
 13 12  1
 13 14  1
 14 15  1
 13 15  1
M  END
> <Name>
Molecule2501

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2528

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3144

> <KregionPAH_Count>
0

> <Molecular_Weight>
228.26488

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2502
  MOLSOFT 08121118112D

 42 43  0  0  0  0  0  0  0  0999 V2000
   16.8968    0.4772    0.0000 C   0  0  0
   16.8989   -0.7228    0.0000 C   0  0  0
   15.6002   -1.4751    0.0000 C   0  0  0
   14.2989   -0.7273    0.0000 C   0  0  0
   13.0002   -1.4796    0.0000 C   0  0  0
   11.6990   -0.7319    0.0000 C   0  0  0
   10.4003   -1.4841    0.0000 C   0  0  0
   10.4024   -2.6841    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    5.2024   -2.6932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    1.0531   -2.0753    0.0000 C   0  0  0
   -1.0530   -2.0754    0.0000 C   0  0  0
   18.2002   -1.4705    0.0000 C   0  0  0
   19.4989   -0.7183    0.0000 C   0  0  0
   20.8002   -1.4660    0.0000 C   0  0  0
   22.0989   -0.7138    0.0000 C   0  0  0
   22.0968    0.4862    0.0000 C   0  0  0
   23.4002   -1.4615    0.0000 C   0  0  0
   24.6988   -0.7092    0.0000 C   0  0  0
   26.0001   -1.4570    0.0000 C   0  0  0
   26.0002   -2.9570    0.0000 C   0  0  0
   24.9610   -3.5571    0.0000 C   0  0  0
   27.2993   -3.7070    0.0000 C   0  0  0
   27.2993   -4.9070    0.0000 O   0  0  0
   28.5983   -2.9569    0.0000 C   0  0  0
   28.5983   -1.4569    0.0000 C   0  0  0
   27.2992   -0.7070    0.0000 C   0  0  0
   26.2461   -0.1317    0.0000 C   0  0  0
   28.3523   -0.1316    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  2
 19 21  1
 21 22  1
 22 23  1
 16 23  1
 23 24  1
 23 25  1
  2 26  1
 26 27  2
 27 28  1
 28 29  2
 29 30  1
 29 31  1
 31 32  2
 32 33  1
 33 34  2
 34 35  1
 34 36  1
 36 37  2
 36 38  1
 38 39  1
 39 40  1
 33 40  1
 40 41  1
 40 42  1
M  END
> <Name>
Molecule2502

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2529

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
643

> <KregionPAH_Count>
0

> <Molecular_Weight>
564.83967

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2503
  MOLSOFT 08121118112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  3  0
   -3.8969   -0.4545    0.0000 O   0  5  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -8.8378    3.5932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -6.4965    5.2441    0.0000 N   0  3  0
   -5.4564    5.8426    0.0000 O   0  0  0
   -7.5347    5.8458    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
  5 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  2
 14 20  1
 19 21  1
 21 22  2
 21 23  1
M  CHG  6   8   1  10  -1  12   1  13  -1  21   1  23  -1
M  END
> <Name>
Molecule2503

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2530

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1957

> <KregionPAH_Count>
0

> <Molecular_Weight>
316.26887

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule2505
  MOLSOFT 08121118112D

 17 16  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 S   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    0.2609    1.3502    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 N   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 O   0  0  0
   14.2999    0.7500    0.0000 S   0  0  0
   15.3393    0.1503    0.0000 O   0  0  0
   14.2999    1.9500    0.0000 O   0  0  0
   15.3390    1.3502    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 14 16  2
 14 17  1
M  END
> <Name>
Molecule2505

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2532

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3795

> <KregionPAH_Count>
0

> <Molecular_Weight>
289.36955

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2508
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
   -2.5973    1.5031    0.0000 N   0  3  0
   -2.5956    2.7031    0.0000 O   0  0  0
   -3.6375    0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  6  8  1
  8  9  2
  8 10  1
  5 11  1
 11 12  2
 11 13  1
M  CHG  4   8   1  10  -1  11   1  13  -1
M  END
> <Name>
Molecule2508

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2535

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
193

> <KregionPAH_Count>
0

> <Molecular_Weight>
182.13354

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule2509
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    2.8608    1.3502    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  5  7  1
  5  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  2
M  END
> <Name>
Molecule2509

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2536

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1452

> <KregionPAH_Count>
0

> <Molecular_Weight>
169.2209

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2510
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.2450   -6.3255    0.0000 C   0  0  0
    6.0699   -6.0824    0.0000 C   0  0  0
    5.5974   -4.6579    0.0000 O   0  0  0
    4.1277   -4.3539    0.0000 P   0  0  0
    3.3299   -5.2503    0.0000 S   0  0  0
    4.6068   -5.8069    0.0000 O   0  0  0
    3.6081   -6.9272    0.0000 C   0  0  0
    3.9839   -8.0669    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 S   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    3.7889    0.0269    0.0000 O   0  0  0
    1.7138    1.2033    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -3.3560    1.3452    0.0000 Cl  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  4  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  1
 17 19  2
 19 20  1
 20 21  2
 11 21  1
 15 21  1
M  END
> <Name>
Molecule2510

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2537

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
468

> <KregionPAH_Count>
0

> <Molecular_Weight>
367.80856

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2512
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.3039    3.7494    0.0000 N   0  0  0
   -1.3070    5.2502    0.0000 C   0  0  0
   -0.2688    5.8520    0.0000 O   0  0  0
   -2.6078    5.9988    0.0000 C   0  0  3
   -3.6460    5.3969    0.0000 C   0  0  0
   -2.6103    7.1988    0.0000 Br  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
 10  8  1
 10 11  1
 10 12  1
  5 13  2
 13 14  1
 14 15  2
  3 15  1
 15 16  1
M  END
> <Name>
Molecule2512

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2539

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
879

> <KregionPAH_Count>
0

> <Molecular_Weight>
288.13775

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2514
  MOLSOFT 08121118112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
    2.5972    1.5031    0.0000 N   0  0  0
    2.5951    3.0039    0.0000 N   0  3  0
    1.5548    3.6021    0.0000 O   0  5  0
    3.8933    3.7570    0.0000 C   0  0  0
    5.1925    3.0071    0.0000 C   0  0  0
    6.4915    3.7571    0.0000 C   0  0  0
    6.4914    5.2571    0.0000 C   0  0  0
    5.1924    6.0071    0.0000 C   0  0  0
    3.8933    5.2570    0.0000 C   0  0  0
    2.8541    5.8570    0.0000 C   0  0  0
    5.1954    7.5079    0.0000 N   0  3  0
    6.2355    8.1065    0.0000 O   0  0  0
    4.1572    8.1097    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
  3 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 19 20  1
 18 21  1
 21 22  2
 21 23  1
M  CHG  6   8   1  10  -1  12   1  13  -1  21   1  23  -1
M  END
> <Name>
Molecule2514

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2541

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
399

> <KregionPAH_Count>
0

> <Molecular_Weight>
316.26887

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule2517
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 F   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  3  9  1
M  END
> <Name>
Molecule2517

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2544

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
545

> <KregionPAH_Count>
0

> <Molecular_Weight>
126.12828

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2518
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.6387    0.8962    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  1
  7 10  1
 10 11  2
  3 11  1
 11 12  1
M  END
> <Name>
Molecule2518

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2545

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
903

> <KregionPAH_Count>
0

> <Molecular_Weight>
207.05391

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2519
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.2394    0.5997    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  6  8  1
M  END
> <Name>
Molecule2519

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2546

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2656

> <KregionPAH_Count>
0

> <Molecular_Weight>
116.20464

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2520
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 N   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
M  END
> <Name>
Molecule2520

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2548

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4264

> <KregionPAH_Count>
0

> <Molecular_Weight>
150.1778

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2521
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    6.6781    0.9984    0.0000 O   0  0  0
    5.4900    0.8300    0.0000 C   0  0  3
    4.5400    2.0000    0.0000 C   0  0  0
    3.0600    1.8000    0.0000 C   0  0  0
    2.5000    0.4100    0.0000 C   0  0  0
    3.4200   -0.7500    0.0000 C   0  0  0
    2.8500   -2.1400    0.0000 C   0  0  0
    1.3700   -2.3400    0.0000 C   0  0  0
    0.4400   -1.1500    0.0000 C   0  0  0
   -1.0100   -1.3600    0.0000 C   0  0  0
   -2.0400   -2.7400    0.0000 C   0  0  0
   -3.6300   -2.0900    0.0000 C   0  0  0
   -3.4200   -0.3900    0.0000 C   0  0  0
   -4.3400    0.7600    0.0000 C   0  0  0
   -3.7800    2.1600    0.0000 C   0  0  0
   -2.2900    2.3700    0.0000 C   0  0  0
   -1.3700    1.1800    0.0000 C   0  0  0
    0.0800    1.3900    0.0000 C   0  0  0
    1.0100    0.2000    0.0000 C   0  0  0
   -1.9300   -0.1800    0.0000 C   0  0  0
    4.9100   -0.5400    0.0000 C   0  0  3
    5.6412   -1.4915    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  1
 18 19  2
  5 19  1
  9 19  1
 17 20  2
 10 20  1
 13 20  1
 21  6  1
  2 21  1
 21 22  1
M  END
> <Name>
Molecule2521

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2549

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3923

> <KregionPAH_Count>
0

> <Molecular_Weight>
286.32396

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2522
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6380   -2.1004    0.0000 N   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988   -1.5004    0.0000 C   0  0  0
   -3.6380   -2.1004    0.0000 N   0  0  0
  1  2  3
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  7  9  1
  9 10  3
M  END
> <Name>
Molecule2522

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2550

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1511

> <KregionPAH_Count>
0

> <Molecular_Weight>
128.13076

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2523
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.8915   -3.7585    0.0000 C   0  0  0
    3.8864   -5.2585    0.0000 C   0  0  0
    2.5847   -6.0040    0.0000 C   0  0  0
    1.2883   -5.2495    0.0000 C   0  0  0
    1.2935   -3.7495    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  1  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
M  END
> <Name>
Molecule2523

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2551

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
371

> <KregionPAH_Count>
0

> <Molecular_Weight>
170.2072

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2524
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -4.6549    0.8867    0.0000 O   0  5  0
   -3.6187    1.4919    0.0000 N   0  3  0
   -3.6251    2.6919    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
  7 11  1
 11 12  2
  4 12  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2524

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2552

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2532

> <KregionPAH_Count>
0

> <Molecular_Weight>
162.14543

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2525
  MOLSOFT 08121118112D

 22 22  0  0  0  0  0  0  0  0999 V2000
   11.4386   -0.8827    0.0000 C   0  0  0
   10.4003   -1.4841    0.0000 C   0  0  0
   10.4024   -2.6841    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  3
    6.4990   -0.7409    0.0000 N   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    5.2024   -2.6932    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
    7.7998   -2.9895    0.0000 C   0  0  0
    6.7608   -3.5898    0.0000 O   0  0  0
    8.8391   -3.5895    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 13 15  2
 15 16  1
 15 17  1
 17 18  2
 11 18  1
 18 19  1
  5 20  1
 20 21  2
 20 22  1
M  END
> <Name>
Molecule2525

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2553

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1133

> <KregionPAH_Count>
0

> <Molecular_Weight>
368.64014

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2526
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -6.2395    3.5946    0.0000 N   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
   -6.4939    0.7411    0.0000 N   0  3  0
   -6.4903   -0.4589    0.0000 O   0  0  0
   -7.5351    1.3377    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
 13 15  1
 15 16  2
 15 17  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule2526

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2554

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2241

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.23464

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2527
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -2.3440   -4.3479    0.0000 O   0  0  0
    2.5972    1.5031    0.0000 N   0  0  0
    2.5951    3.0039    0.0000 C   0  0  0
    2.5934    4.2039    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  2
  3 11  1
 11 12  2
 12 13  2
M  END
> <Name>
Molecule2527

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2555

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2

> <KregionPAH_Count>
0

> <Molecular_Weight>
174.15614

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2528
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
   -5.5075    1.7075    0.0000 O   0  0  0
   -4.3418    1.9923    0.0000 C   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  3 16  1
 16 17  1
  6 17  1
 17 18  2
  9 18  1
 13 18  1
M  END
> <Name>
Molecule2528

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2556

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
429

> <KregionPAH_Count>
1

> <Molecular_Weight>
232.27657

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2529
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
   -6.4280    2.1029    0.0000 Cl  0  0  0
   -5.3923    1.4967    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  3 20  1
  7 20  1
 19 21  1
  9 21  1
 21 22  2
 12 22  1
 16 22  1
M  END
> <Name>
Molecule2529

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2557

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
575

> <KregionPAH_Count>
1

> <Molecular_Weight>
300.78091

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2530
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  6 15  1
 10 15  1
  7 16  2
 16 17  1
  4 17  1
 17 18  2
  1 18  1
M  END
> <Name>
Molecule2530

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2558

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3324

> <KregionPAH_Count>
1

> <Molecular_Weight>
228.28788

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2535
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 S   0  0  0
   -2.5996    2.7004    0.0000 O   0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0
   -3.6383    2.0999    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 10 12  2
 10 13  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2535

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2563

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3471

> <KregionPAH_Count>
0

> <Molecular_Weight>
203.1726

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2537
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 Cl  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
M  END
> <Name>
Molecule2537

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2565

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4030

> <KregionPAH_Count>
0

> <Molecular_Weight>
127.57154

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2538
  MOLSOFT 08121118112D

 21 26  0  0  0  0  0  0  0  0999 V2000
    4.2111    1.3664    0.0000 O   0  0  0
    2.7248    1.2135    0.0000 C   0  0  3
    3.6065    0.0000    0.0000 C   0  0  3
    2.7248   -1.2135    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.2322   -3.0307    0.0000 C   0  0  0
    1.6025   -3.6408    0.0000 C   0  0  0
    1.7596   -5.1323    0.0000 C   0  0  0
    3.1299   -5.7425    0.0000 C   0  0  0
    4.3435   -4.8609    0.0000 C   0  0  0
    5.7138   -5.4710    0.0000 C   0  0  0
    6.9273   -4.5894    0.0000 C   0  0  0
    6.7706   -3.0976    0.0000 C   0  0  0
    5.4003   -2.4874    0.0000 C   0  0  0
    4.1867   -3.3691    0.0000 C   0  0  0
    2.8161   -2.7592    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  1  1
  3  4  1
  4  5  2
  5  6  1
  2  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 15 20  1
 20 21  2
  4 21  1
 12 21  1
M  END
> <Name>
Molecule2538

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2566

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2737

> <KregionPAH_Count>
1

> <Molecular_Weight>
268.30867

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2539
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
M  END
> <Name>
Molecule2539

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2567

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1710

> <KregionPAH_Count>
0

> <Molecular_Weight>
146.1858

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2540
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -2.3421   -3.1476    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.5205   -6.1100    0.0000 C   0  0  0
   -2.0570   -7.5366    0.0000 S   0  0  0
   -0.5570   -7.5366    0.0000 C   0  0  0
   -0.0934   -6.1100    0.0000 C   0  0  0
    0.3262   -8.7469    0.0000 N   0  3  0
    1.5194   -8.6198    0.0000 O   0  0  0
   -0.1600   -9.8440    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  2
 12 16  1
 15 17  1
 17 18  2
 17 19  1
M  CHG  2  17   1  19  -1
M  END
> <Name>
Molecule2540

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2568

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2970

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.31097

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2541
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
   -2.5988   -1.5004    0.0000 C   0  0  0
   -3.6384   -0.9011    0.0000 Cl  0  0  0
   -2.5984   -2.7004    0.0000 Cl  0  0  0
   -3.6377   -2.1009    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  6  8  1
  8  9  1
  8 10  1
  8 11  1
M  END
> <Name>
Molecule2541

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2569

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3557

> <KregionPAH_Count>
0

> <Molecular_Weight>
230.90672

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2542
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    1.3497    0.0000 N   0  0  0
  1  2  2  3
  2  3  1
  2  4  1
  4  5  1
  5  6  3
M  END
> <Name>
Molecule2542

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2570

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1170

> <KregionPAH_Count>
0

> <Molecular_Weight>
84.07996

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2543
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
M  END
> <Name>
Molecule2543

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2571

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3216

> <KregionPAH_Count>
0

> <Molecular_Weight>
89.13624

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2545
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.2387    0.8917    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  5 10  1
 10 11  2
  2 11  1
M  END
> <Name>
Molecule2545

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2573

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3320

> <KregionPAH_Count>
0

> <Molecular_Weight>
169.65127

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2549
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 O   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 11 13  1
  2 13  1
  6 13  2
M  END
> <Name>
Molecule2549

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2578

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3342

> <KregionPAH_Count>
0

> <Molecular_Weight>
174.15284

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2550
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -5.7602    0.2253    0.0000 O   0  5  0
   -4.7022    0.7916    0.0000 N   0  3  0
   -4.6640    1.9910    0.0000 O   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 O   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    2.7896   -2.1497    0.0000 O   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
  7 17  1
 17 18  2
  4 18  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2550

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2579

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3300

> <KregionPAH_Count>
0

> <Molecular_Weight>
241.19897

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2552
  MOLSOFT 08121118112D

  5  5  0  0  0  0  0  0  0  0999 V2000
   -1.7892   -1.0330    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 O   0  0  0
    0.0000    0.8660    0.0000 C   0  0  3
    0.0000    2.0660    0.0000 C   0  0  0
  2  1  1
  2  3  1
  4  3  1
  2  4  1
  4  5  1
M  END
> <Name>
Molecule2552

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2581

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
970

> <KregionPAH_Count>
0

> <Molecular_Weight>
72.10571

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2553
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  3
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.2387    0.8917    0.0000 Cl  0  0  0
   -2.6061    2.9986    0.0000 C   0  0  0
   -3.9082    3.7448    0.0000 C   0  0  0
   -3.9127    4.9448    0.0000 Cl  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  1
 11 12  1
 12 13  1
 10 14  1
 14 15  1
 15 16  1
  2 17  1
 17 18  2
 17 19  1
M  END
> <Name>
Molecule2553

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2582

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4051

> <KregionPAH_Count>
0

> <Molecular_Weight>
305.20022

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
2

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2554
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -4.0059    3.1443    0.0000 C   0  0  0
   -4.3418    1.9923    0.0000 C   0  0  3
   -5.5075    1.7075    0.0000 O   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  4 17  1
 17 18  1
  7 18  1
 18 19  2
 10 19  1
 14 19  1
M  END
> <Name>
Molecule2554

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2583

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1614

> <KregionPAH_Count>
1

> <Molecular_Weight>
246.30316

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2555
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 F   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  7  9  2
  2  9  1
M  END
> <Name>
Molecule2555

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2584

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4099

> <KregionPAH_Count>
0

> <Molecular_Weight>
130.07722

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2556
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 S   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  3
    9.0999    1.9500    0.0000 N   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.4393    0.5997    0.0000 O   0  0  0
   10.3999   -1.2000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  8  7  1
  8  9  1
  8 10  1
 10 11  2
 10 12  1
M  END
> <Name>
Molecule2556

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2585

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3072

> <KregionPAH_Count>
0

> <Molecular_Weight>
191.29108

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2557
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -2.5978    2.7002    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
 14 16  1
  5 16  1
 16 17  2
  2 17  1
 17 18  1
M  END
> <Name>
Molecule2557

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2586

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
595

> <KregionPAH_Count>
0

> <Molecular_Weight>
237.25333

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2559
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -3.3560    1.3452    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
   -0.9991   -2.7132    0.0000 O   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 S   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 S   0  0  0
    0.0517    2.0860    0.0000 O   0  0  0
   -2.0537    2.0926    0.0000 O   0  0  0
   -3.6187   -1.4919    0.0000 C   0  0  0
   -4.6549   -0.8867    0.0000 O   0  0  0
   -3.6267   -2.9927    0.0000 N   0  0  0
   -4.9300   -3.7369    0.0000 C   0  0  0
   -4.9402   -5.2369    0.0000 C   0  0  0
   -6.2443   -5.9781    0.0000 C   0  0  0
   -7.5383   -5.2194    0.0000 C   0  0  0
   -7.5281   -3.7194    0.0000 C   0  0  0
   -6.2240   -2.9782    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  4  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
  6 10  2
 10 11  1
  2 11  1
 11 12  2
 11 13  2
  3 14  1
 14 15  2
 14 16  1
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
M  END
> <Name>
Molecule2559

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2588

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1329

> <KregionPAH_Count>
0

> <Molecular_Weight>
337.37414

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2560
  MOLSOFT 08121118112D

 38 41  0  0  0  0  0  0  0  0999 V2000
   -6.2308    3.6061    0.0000 C   0  0  0
   -5.1928    3.0040    0.0000 C   0  0  0
   -5.1950    1.5032    0.0000 N   0  0  0
   -6.4976    0.7577    0.0000 C   0  0  0
   -7.5349    1.3610    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    5.1950    1.5032    0.0000 N   0  3  0
    5.1928    3.0040    0.0000 C   0  0  0
    6.2308    3.6061    0.0000 C   0  0  0
    6.4976    0.7577    0.0000 C   0  0  0
    7.5349    1.3610    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
    0.0046   -3.0009    0.0000 C   0  0  0
   -1.2951   -3.7500    0.0000 C   0  0  0
   -1.2962   -5.2500    0.0000 C   0  0  0
    0.0023   -6.0009    0.0000 C   0  0  0
    1.3019   -5.2519    0.0000 C   0  0  0
    1.3030   -3.7519    0.0000 C   0  0  0
    2.6033   -3.0024    0.0000 S   0  0  0
    3.6425   -3.6025    0.0000 O   0  0  0
    2.6037   -2.0024    0.0000 O   0  0  0
    3.6427   -2.4027    0.0000 O   0  0  0
    0.0012   -7.5017    0.0000 S   0  0  0
   -1.0381   -8.1016    0.0000 O   0  0  0
    1.0402   -8.1022    0.0000 O   0  0  0
    0.0009   -8.7017    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 15 18  1
 18 19  1
 14 20  1
 20 21  2
 11 21  1
 21 22  1
 22 23  1
  9 23  1
 23 24  2
  6 24  1
 10 25  1
 25 26  2
 26 27  1
 27 28  2
 28 29  1
 29 30  2
 25 30  1
 30 31  1
 31 32  2
 31 33  2
 31 34  1
 28 35  1
 35 36  2
 35 37  2
 35 38  1
M  CHG  1  15   1
M  END
> <Name>
Molecule2560

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2589

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2702

> <KregionPAH_Count>
0

> <Molecular_Weight>
559.67423

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2563
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -4.7428   -1.1993    0.0000 O   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    5.0387   -1.3529    0.0000 N   0  3  0
    6.0772   -0.7516    0.0000 O   0  0  0
    5.0406   -2.5529    0.0000 O   0  5  0
   -2.4915   -1.3190    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  5 13  1
  8 13  1
 10 14  1
 14 15  2
 14 16  1
  6 17  2
  2 17  1
M  CHG  2  14   1  16  -1
M  END
> <Name>
Molecule2563

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2592

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2467

> <KregionPAH_Count>
0

> <Molecular_Weight>
227.21546

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2564
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.3835    4.2546    0.0000 O   0  0  0
    0.0504    3.1017    0.0000 C   0  0  3
   -1.3870    2.7235    0.0000 C   0  0  3
   -2.2146    3.5924    0.0000 O   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
   -3.1867   -3.0738    0.0000 N   0  3  0
   -4.3557   -3.3450    0.0000 O   0  0  0
   -2.3677   -3.9508    0.0000 O   0  5  0
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  2 16  1
 16 17  1
 12 17  1
 17 18  2
  5 18  1
  9 18  1
  8 19  1
 19 20  2
 19 21  1
M  CHG  2  19   1  21  -1
M  END
> <Name>
Molecule2564

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2594

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2249

> <KregionPAH_Count>
0

> <Molecular_Weight>
281.26284

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2566
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    1.7138   -1.2033    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    4.0896    0.0290    0.0000 C   0  0  0
    4.9234    1.2700    0.0000 C   0  0  0
    6.4199    1.1671    0.0000 C   0  0  0
    7.0791   -0.1803    0.0000 C   0  0  0
    6.2418   -1.4248    0.0000 C   0  0  0
    4.7453   -1.3220    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  1  9  1
  4  9  1
  2 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
M  END
> <Name>
Molecule2566

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2596

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
925

> <KregionPAH_Count>
0

> <Molecular_Weight>
195.21666

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2569
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
   -4.1791    3.1465    0.0000 Cl  0  0  0
   -4.1318    1.9474    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 14 19  1
 19 20  2
  3 20  1
 20 21  1
 12 21  1
 21 22  2
  5 22  1
  9 22  1
M  END
> <Name>
Molecule2569

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2599

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
355

> <KregionPAH_Count>
1

> <Molecular_Weight>
300.78091

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2570
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    6.3711   -2.8886    0.0000 C   0  0  0
    6.0065   -1.7453    0.0000 O   0  0  0
    4.5403   -1.4244    0.0000 C   0  0  0
    3.5610   -2.5149    0.0000 C   0  0  0
    2.0921   -2.2256    0.0000 C   0  0  0
    1.3075   -3.1336    0.0000 O   0  0  0
    1.5802   -0.7790    0.0000 C   0  0  0
    2.5595    0.2893    0.0000 C   0  0  0
    2.0921    1.7360    0.0000 N   0  0  0
    0.6232    2.0476    0.0000 C   0  0  0
    0.2391    3.1845    0.0000 C   0  0  0
   -0.3338    0.9348    0.0000 C   0  0  0
   -1.8473    0.9348    0.0000 C   0  0  0
   -2.8710    2.0476    0.0000 C   0  0  0
   -4.3400    1.7360    0.0000 C   0  0  0
   -4.8073    0.2671    0.0000 C   0  0  0
   -3.7613   -0.8235    0.0000 C   0  0  0
   -2.2924   -0.4674    0.0000 C   0  0  0
   -1.0683   -1.3576    0.0000 N   0  0  0
    0.0890   -0.4674    0.0000 C   0  0  0
    4.0729    0.0000    0.0000 C   0  0  0
    4.8653    0.9011    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 10 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 18 19  1
 19 20  2
  7 20  1
 12 20  1
  8 21  1
  3 21  1
 21 22  2
M  END
> <Name>
Molecule2570

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2600

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3670

> <KregionPAH_Count>
0

> <Molecular_Weight>
292.28877

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2571
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -4.7428   -1.1993    0.0000 N   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -4.9998    1.5775    0.0000 N   0  3  0
   -4.9984    2.7775    0.0000 O   0  0  0
   -6.0400    0.9791    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
  4 12  2
 12 13  1
 13 14  2
  2 14  1
 14 15  1
 15 16  2
 15 17  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule2571

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2601

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3178

> <KregionPAH_Count>
0

> <Molecular_Weight>
227.21876

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2574
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
   11.5672   -0.4184    0.0000 C   0  0  0
   10.1992   -0.0048    0.0000 C   0  0  0
    9.1556   -0.9800    0.0000 C   0  0  0
    7.7893   -0.5639    0.0000 C   0  0  0
    7.4665    0.8275    0.0000 C   0  0  0
    8.5101    1.8027    0.0000 C   0  0  0
    9.8765    1.3866    0.0000 C   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  1  9  1
  8  9  2
  8 10  2
M  CHG  2   8   1  10  -1
M  END
> <Name>
Molecule2574

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2604

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3536

> <KregionPAH_Count>
0

> <Molecular_Weight>
133.15058

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2575
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.5190    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  2 14  1
  9 14  1
M  END
> <Name>
Molecule2575

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2605

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2874

> <KregionPAH_Count>
0

> <Molecular_Weight>
181.23314

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2576
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394   -0.5997    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  3
M  END
> <Name>
Molecule2576

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2606

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3362

> <KregionPAH_Count>
0

> <Molecular_Weight>
81.11577

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2577
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    4.7011    0.1733    0.0000 O   0  0  0
    3.7550   -0.5649    0.0000 N   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 10 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  3 20  1
 20 21  1
  6 21  1
 21 22  2
  9 22  1
 17 22  1
M  END
> <Name>
Molecule2577

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2607

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
373

> <KregionPAH_Count>
0

> <Molecular_Weight>
285.3392

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2578
  MOLSOFT 08121118112D

 29 33  0  0  0  0  0  0  0  0999 V2000
   -6.9056   -4.9085    0.0000 C   0  0  0
   -6.8762   -3.7088    0.0000 O   0  0  0
   -5.5600   -2.9900    0.0000 C   0  0  0
   -4.1300   -3.8900    0.0000 C   0  0  0
   -2.6700   -3.1400    0.0000 C   0  0  0
   -1.2700   -3.9900    0.0000 O   0  0  0
    0.2000   -3.2400    0.0000 C   0  0  0
    0.2000   -1.5700    0.0000 C   0  0  3
    1.7200   -0.7700    0.0000 O   0  0  0
    1.7200    0.8500    0.0000 C   0  0  0
    3.2000    1.7000    0.0000 C   0  0  0
    4.8000    1.2200    0.0000 C   0  0  0
    5.8100    2.6000    0.0000 C   0  0  3
    4.8000    3.9200    0.0000 O   0  0  0
    3.2000    3.3200    0.0000 C   0  0  0
    1.7700    4.1500    0.0000 C   0  0  0
    0.3500    3.3200    0.0000 C   0  0  0
    0.3500    1.7000    0.0000 C   0  0  0
   -1.1300    0.9200    0.0000 C   0  0  0
   -2.1575    1.5399    0.0000 O   0  0  0
   -1.1300   -0.6700    0.0000 C   0  0  3
   -2.6700   -1.4700    0.0000 C   0  0  0
   -4.0100   -0.5600    0.0000 C   0  0  0
   -5.5600   -1.3400    0.0000 C   0  0  0
   -6.8436   -0.5676    0.0000 O   0  0  0
   -6.8231    0.6323    0.0000 C   0  0  0
    7.3055    2.6275    0.0000 C   0  0  0
    7.8868    3.6772    0.0000 C   0  0  0
    7.9243    1.5993    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  8  7  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 13 12  1
 13 14  1
 14 15  1
 11 15  1
 15 16  2
 16 17  1
 17 18  2
 10 18  1
 18 19  1
 19 20  2
 21 19  1
  8 21  1
 21 22  1
  5 22  2
 22 23  1
 23 24  2
  3 24  1
 24 25  1
 25 26  1
 13 27  1
 27 28  2
 27 29  1
M  END
> <Name>
Molecule2578

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2608

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2030

> <KregionPAH_Count>
0

> <Molecular_Weight>
394.41717

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2579
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
   -3.8818    3.9381    0.0000 O   0  0  0
   -4.2466    2.7949    0.0000 C   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  0
   -3.6811    0.3133    0.0000 C   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  0
    1.1095   -0.5221    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
  6 16  1
 16 17  2
  3 17  1
 15 18  2
  7 18  1
 11 18  1
M  END
> <Name>
Molecule2579

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2609

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2258

> <KregionPAH_Count>
0

> <Molecular_Weight>
232.27657

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2581
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  2  3
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
M  END
> <Name>
Molecule2581

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2611

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1078

> <KregionPAH_Count>
0

> <Molecular_Weight>
120.15182

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2582
  MOLSOFT 08121118112D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -3.9072    2.7019    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 N   0  0  0
   -4.9494    0.9039    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  3  0
    1.2964   -2.6973    0.0000 C   0  0  0
    3.8942   -1.4964    0.0000 C   0  0  0
    5.1929   -0.7441    0.0000 C   0  0  0
    6.4942   -1.4919    0.0000 C   0  0  0
    6.6320   -2.9727    0.0000 C   0  0  0
    8.0993   -3.2846    0.0000 C   0  0  0
    8.5874   -4.3808    0.0000 C   0  0  0
    8.8492   -1.9855    0.0000 N   0  0  0
    7.8455   -0.8708    0.0000 C   0  0  0
    8.0880    0.3044    0.0000 C   0  0  0
   10.3418   -1.8287    0.0000 C   0  0  0
   11.3084   -2.9692    0.0000 C   0  0  0
   12.7841   -2.7006    0.0000 C   0  0  0
   13.2894   -1.2882    0.0000 C   0  0  0
   12.3189   -0.1445    0.0000 C   0  0  0
   10.8431   -0.4131    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 11 14  1
 14 15  2
 15 16  1
 16 17  1
 17 18  2
 18 19  1
 18 20  1
 20 21  1
 16 21  2
 21 22  1
 20 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 23 28  1
  8 29  2
  4 29  1
M  CHG  1  12   1
M  END
> <Name>
Molecule2582

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2612

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4249

> <KregionPAH_Count>
0

> <Molecular_Weight>
382.52062

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2583
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 Br  0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    2.3548    0.7651    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  2  7  1
  7  8  2
M  END
> <Name>
Molecule2583

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2613

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3116

> <KregionPAH_Count>
0

> <Molecular_Weight>
177.98406

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2585
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
M  END
> <Name>
Molecule2585

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
2

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2615

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
916

> <KregionPAH_Count>
0

> <Molecular_Weight>
90.08124

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2587
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  3
   -5.3200    0.7861    0.0000 C   0  0  0
   -4.5654   -0.5102    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  9  8  1
  9 10  1
 10 11  1
  9 11  1
  7 12  1
 12 13  2
  4 13  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2587

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2617

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2545

> <KregionPAH_Count>
0

> <Molecular_Weight>
181.14548

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2588
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 S   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    4.9391    1.3502    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  2
  4  7  1
M  END
> <Name>
Molecule2588

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2618

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1738

> <KregionPAH_Count>
0

> <Molecular_Weight>
125.14687

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2589
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -3.0008    0.0000 S   0  0  0
   -1.0388   -3.6015    0.0000 O   0  0  0
    1.0394   -3.6005    0.0000 O   0  0  0
    0.0006   -4.2008    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  2
  8 11  1
M  END
> <Name>
Molecule2589

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2619

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2128

> <KregionPAH_Count>
0

> <Molecular_Weight>
173.18968

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2591
  MOLSOFT 08121118112D

 25 30  0  0  0  0  0  0  0  0999 V2000
   -6.0845   -0.4882    0.0000 C   0  0  0
   -5.0500    0.1200    0.0000 C   0  0  0
   -5.0500    1.5500    0.0000 C   0  0  0
   -3.8100    2.2500    0.0000 C   0  0  0
   -2.5400    1.5500    0.0000 C   0  0  0
   -2.5400    0.1200    0.0000 C   0  0  0
   -3.8100   -0.5700    0.0000 C   0  0  0
   -1.3900   -0.6000    0.0000 C   0  0  0
   -1.4100   -2.1300    0.0000 C   0  0  0
   -0.1000   -2.8900    0.0000 C   0  0  0
   -0.1000   -4.4000    0.0000 C   0  0  0
    1.2100   -5.1500    0.0000 C   0  0  0
    2.5200   -4.3800    0.0000 C   0  0  0
    2.5200   -2.8700    0.0000 C   0  0  0
    1.2100   -2.1100    0.0000 C   0  0  0
    1.1900   -0.5700    0.0000 C   0  0  0
    2.4400    0.1200    0.0000 C   0  0  0
    2.4400    1.5500    0.0000 C   0  0  0
    3.7800    2.2900    0.0000 C   0  0  0
    3.7800    3.8300    0.0000 C   0  0  0
    2.4600    4.5900    0.0000 C   0  0  0
    1.1900    3.7700    0.0000 C   0  0  0
    1.1900    2.2500    0.0000 C   0  0  0
    0.0000    1.5500    0.0000 C   0  0  0
    0.0000    0.1200    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
 23 24  1
  5 24  1
 24 25  2
  8 25  1
 16 25  1
M  END
> <Name>
Molecule2591

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2621

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
145

> <KregionPAH_Count>
0

> <Molecular_Weight>
316.39453

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2592
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
    5.1390    3.2119    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
 17 18  2
  5 18  1
  9 18  1
  6 19  2
  2 19  1
M  END
> <Name>
Molecule2592

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2622

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1442

> <KregionPAH_Count>
1

> <Molecular_Weight>
242.31445

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2593
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.3394    0.1503    0.0000 N   0  0  0
  1  2  1
  2  3  1
  2  4  1
M  END
> <Name>
Molecule2593

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2623

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
424

> <KregionPAH_Count>
0

> <Molecular_Weight>
60.09832

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2595
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 N   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  4  9  1
  9 10  2
  1 10  1
M  END
> <Name>
Molecule2595

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2625

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3807

> <KregionPAH_Count>
0

> <Molecular_Weight>
129.15858

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2596
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.0693   -8.1104    0.0000 O   0  5  0
    4.2083   -8.4880    0.0000 N   0  3  0
    4.4504   -9.6633    0.0000 O   0  0  0
    5.3273   -7.4917    0.0000 C   0  0  0
    6.7945   -7.8036    0.0000 N   0  0  0
    7.5445   -6.5046    0.0000 C   0  0  0
    6.5408   -5.3899    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 N   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  4  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2596

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2626

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3217

> <KregionPAH_Count>
0

> <Molecular_Weight>
260.24868

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2597
  MOLSOFT 08121118112D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -5.9247   -9.1429    0.0000 C   0  0  0
   -5.9265   -7.9429    0.0000 C   0  0  0
   -4.6283   -7.1897    0.0000 C   0  0  0
   -4.6306   -5.6889    0.0000 C   0  0  0
   -3.3324   -4.9357    0.0000 C   0  0  0
   -3.3347   -3.4349    0.0000 C   0  0  0
   -2.0366   -2.6817    0.0000 C   0  0  0
   -2.0388   -1.1808    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 O   0  0  0
    0.0000    0.8660    0.0000 C   0  0  3
    0.0032    2.3561    0.0000 C   0  0  0
    1.3041    3.1046    0.0000 C   0  0  0
    1.3073    4.6054    0.0000 C   0  0  0
    2.6081    5.3538    0.0000 C   0  0  0
    2.6113    6.8547    0.0000 C   0  0  0
    3.9122    7.6031    0.0000 C   0  0  0
    3.9154    9.1039    0.0000 C   0  0  0
    5.2163    9.8524    0.0000 C   0  0  0
    6.2544    9.2505    0.0000 O   0  0  0
    5.2195   11.3532    0.0000 O   0  0  0
    6.5204   12.1017    0.0000 C   0  0  0
    6.5236   13.6025    0.0000 C   0  0  3
    5.2267   14.3580    0.0000 C   0  0  0
    5.2306   15.5580    0.0000 C   0  0  0
    7.8244   14.3510    0.0000 C   0  0  0
    7.8276   15.8518    0.0000 C   0  0  0
    9.1285   16.6003    0.0000 C   0  0  0
    9.1311   17.8003    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  9  8  1
  9 10  1
 11 10  1
  9 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  2
 19 21  1
 21 22  1
 23 22  1
 23 24  1
 24 25  1
 23 26  1
 26 27  1
 27 28  1
 28 29  1
M  END
> <Name>
Molecule2597

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2627

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2569

> <KregionPAH_Count>
0

> <Molecular_Weight>
410.67339

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2598
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988   -1.5004    0.0000 S   0  0  0
   -3.6384   -0.9011    0.0000 O   0  0  0
   -2.5984   -2.7004    0.0000 O   0  0  0
   -3.6377   -2.1009    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  6  8  1
  8  9  2
  8 10  2
  8 11  1
M  END
> <Name>
Molecule2598

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2628

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1806

> <KregionPAH_Count>
0

> <Molecular_Weight>
173.18968

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2599
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -4.6549    0.8867    0.0000 O   0  5  0
   -3.6187    1.4919    0.0000 N   0  3  0
   -3.6251    2.6919    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
  7 11  1
 11 12  2
  4 12  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2599

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2629

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2922

> <KregionPAH_Count>
0

> <Molecular_Weight>
161.15738

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2602
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    2.3383    1.3500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
    1.2990    3.7500    0.0000 C   0  0  0
    1.2990    5.2500    0.0000 C   0  0  0
    0.0000    6.0000    0.0000 C   0  0  0
    0.0000    7.5000    0.0000 C   0  0  0
   -1.2991    8.2500    0.0000 C   0  0  0
   -2.5981    7.5000    0.0000 C   0  0  0
   -2.5981    6.0000    0.0000 C   0  0  0
   -1.2991    5.2500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -1.2963   -2.2453    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  9 18  1
 13 18  1
 19  6  1
 19 20  1
 21 20  1
  2 21  1
 19 21  1
M  END
> <Name>
Molecule2602

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2632

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1889

> <KregionPAH_Count>
0

> <Molecular_Weight>
278.30196

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2605
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6384   -0.9011    0.0000 F   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    2.5984   -2.7004    0.0000 F   0  0  0
    3.6377   -2.1009    0.0000 F   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
M  END
> <Name>
Molecule2605

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2635

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1249

> <KregionPAH_Count>
0

> <Molecular_Weight>
146.1098

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2606
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.6060   -6.0003    0.0000 C   0  0  0
   -2.6060   -7.5003    0.0000 C   0  0  0
   -1.3070   -8.2503    0.0000 C   0  0  0
   -0.0080   -7.5003    0.0000 C   0  0  0
   -0.0079   -6.0003    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 11 16  1
M  END
> <Name>
Molecule2606

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2636

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2335

> <KregionPAH_Count>
0

> <Molecular_Weight>
219.27958

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2608
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2707   -1.9497    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    2.3239   -0.1258    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -1.2707   -1.9497    0.0000 C   0  0  0
   -2.3239   -0.1258    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  5  7  1
  7  8  1
  8  9  1
  8 10  1
  8 11  1
  2 11  1
 11 12  1
M  END
> <Name>
Molecule2608

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2638

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1599

> <KregionPAH_Count>
0

> <Molecular_Weight>
172.26789

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2609
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    2.3548    0.7651    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  2  7  1
  7  8  2
M  END
> <Name>
Molecule2609

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2639

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
71

> <KregionPAH_Count>
0

> <Molecular_Weight>
115.08739

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2610
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  7  9  1
M  END
> <Name>
Molecule2610

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2640

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2158

> <KregionPAH_Count>
0

> <Molecular_Weight>
130.14179

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2613
  MOLSOFT 08121118112D

 17 20  0  0  0  0  0  0  0  0999 V2000
   -3.8948    0.6257    0.0000 C   0  0  0
   -3.2691    1.9709    0.0000 C   0  0  0
   -1.7832    1.7988    0.0000 C   0  0  0
   -1.4860    0.3910    0.0000 C   0  0  0
   -2.7999   -0.3598    0.0000 C   0  0  0
   -2.7999   -1.8770    0.0000 C   0  0  0
   -1.4860   -2.6434    0.0000 C   0  0  0
   -0.1877   -1.8770    0.0000 C   0  0  0
    1.0949   -2.6434    0.0000 C   0  0  0
    2.4088   -1.8770    0.0000 C   0  0  0
    2.4088   -0.3598    0.0000 C   0  0  0
    3.7071    0.3910    0.0000 C   0  0  0
    3.7071    1.8770    0.0000 C   0  0  0
    2.3775    2.6434    0.0000 C   0  0  0
    1.0949    1.8770    0.0000 C   0  0  0
    1.0949    0.3910    0.0000 C   0  0  0
   -0.1877   -0.3598    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  1  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 11 16  1
 16 17  2
  4 17  1
  8 17  1
M  END
> <Name>
Molecule2613

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2643

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2199

> <KregionPAH_Count>
1

> <Molecular_Weight>
216.27718

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2615
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
M  END
> <Name>
Molecule2615

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2645

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1145

> <KregionPAH_Count>
0

> <Molecular_Weight>
169.22244

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2618
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.3394    0.1503    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  2  4  1
M  END
> <Name>
Molecule2618

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2648

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2893

> <KregionPAH_Count>
0

> <Molecular_Weight>
122.99168

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2619
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 S   0  0  0
   -2.5951    3.0039    0.0000 C   0  0  0
   -2.5934    4.2039    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  3
  7 11  1
 11 12  2
  4 12  1
 11 13  1
 13 14  2
 13 15  1
M  CHG  4   1  -1   2   1  13   1  15  -1
M  END
> <Name>
Molecule2619

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2649

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1184

> <KregionPAH_Count>
0

> <Molecular_Weight>
225.18142

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule2620
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 N   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -2.6375    0.8602    0.0000 N   0  3  0
   -2.8853    2.0344    0.0000 O   0  0  0
   -3.5307    0.0588    0.0000 O   0  5  0
   -0.7500   -1.0323    0.0000 N   0  0  0
   -1.6281   -2.2462    0.0000 C   0  0  0
   -1.0157   -3.6164    0.0000 C   0  0  0
   -1.7190   -4.5887    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  6  8  1
  5  9  1
  2  9  1
  9 10  1
 10 11  1
 11 12  1
M  CHG  2   6   1   8  -1
M  END
> <Name>
Molecule2620

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2650

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3238

> <KregionPAH_Count>
0

> <Molecular_Weight>
171.15396

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2622
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.9040    0.4424    0.0000 N   0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    4.9372   -1.3609    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.8915   -3.7585    0.0000 C   0  0  0
    3.8864   -5.2585    0.0000 C   0  0  0
    2.5847   -6.0040    0.0000 C   0  0  0
    1.2883   -5.2495    0.0000 C   0  0  0
    1.2935   -3.7495    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  4 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
M  END
> <Name>
Molecule2622

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2652

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
241

> <KregionPAH_Count>
0

> <Molecular_Weight>
212.24718

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2623
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -2.3272    3.6028    0.0000 O   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  3 12  1
  7 12  1
M  END
> <Name>
Molecule2623

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2653

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2838

> <KregionPAH_Count>
0

> <Molecular_Weight>
159.18456

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2624
  MOLSOFT 08121118112D

 25 30  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    1.2963    2.2453    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -5.1962    1.5000    0.0000 N   0  0  0
   -5.1962    3.0000    0.0000 C   0  0  0
   -6.4952    3.7500    0.0000 C   0  0  0
   -6.4952    5.2500    0.0000 C   0  0  0
   -5.1962    6.0000    0.0000 C   0  0  0
   -5.1962    7.5000    0.0000 C   0  0  0
   -3.8971    8.2500    0.0000 C   0  0  0
   -2.5981    7.5000    0.0000 C   0  0  0
   -2.5981    6.0000    0.0000 C   0  0  0
   -3.8971    5.2500    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 15 20  1
 20 21  2
 12 21  1
 21 22  1
 22 23  2
  6 23  1
 10 23  1
 24  7  1
  2 24  1
 24 25  1
M  END
> <Name>
Molecule2624

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2654

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2716

> <KregionPAH_Count>
0

> <Molecular_Weight>
329.3487

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2625
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
   -6.9811   -1.0160    0.0000 C   0  0  0
   -5.9406   -0.4182    0.0000 C   0  0  0
   -4.6420   -1.1706    0.0000 C   0  0  0
   -4.6442   -2.3706    0.0000 O   0  0  0
   -3.3407   -0.4229    0.0000 O   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  7  9  1
M  END
> <Name>
Molecule2625

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2655

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1499

> <KregionPAH_Count>
0

> <Molecular_Weight>
128.12592

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2626
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    1.9355    4.1504    0.0000 O   0  0  0
    0.9472    3.4697    0.0000 N   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  3 20  1
 20 21  1
  6 21  1
 21 22  2
  9 22  1
 17 22  1
M  END
> <Name>
Molecule2626

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2656

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
607

> <KregionPAH_Count>
1

> <Molecular_Weight>
281.30744

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2627
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    5.1877   -7.2109    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
   -6.5002    3.7446    0.0000 C   0  0  0
   -7.5404    4.3430    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 10 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 16 19  1
 19 20  3
M  END
> <Name>
Molecule2627

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2657

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
796

> <KregionPAH_Count>
0

> <Molecular_Weight>
263.37674

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2628
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.9354   -0.7520    0.0000 O   0  0  0
    6.4437   -1.8466    0.0000 C   0  0  0
    7.1461   -2.8196    0.0000 O   0  0  0
    4.9531   -1.9978    0.0000 C   0  0  3
    4.2010   -3.2956    0.0000 C   0  0  0
    2.7343   -2.9815    0.0000 S   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  3
    3.9511   -0.8815    0.0000 N   0  0  0
    4.2567    0.5852    0.0000 C   0  0  0
    3.3615    1.3842    0.0000 O   0  0  0
    5.6819    1.0557    0.0000 C   0  0  0
    5.9880    2.5249    0.0000 C   0  0  0
    7.1275    2.9011    0.0000 S   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  4  2  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  4  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  1
  7 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 19 20  1
M  END
> <Name>
Molecule2628

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2658

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2478

> <KregionPAH_Count>
0

> <Molecular_Weight>
313.3925

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2629
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -2.5795   -1.9482    0.0000 C   0  0  0
   -3.6380   -0.1277    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  1
  4  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  2 13  1
  8 13  1
M  END
> <Name>
Molecule2629

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2659

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2002

> <KregionPAH_Count>
0

> <Molecular_Weight>
173.2542

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2630
  MOLSOFT 08121118112D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   17.9393    0.1503    0.0000 O   0  0  0
   16.8999    1.9500    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 14 16  1
M  END
> <Name>
Molecule2630

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2660

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3198

> <KregionPAH_Count>
0

> <Molecular_Weight>
228.37092

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2631
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.3068   -2.6214    0.0000 C   0  0  0
    3.3044   -1.4214    0.0000 C   0  0  3
    4.6043   -0.6682    0.0000 O   0  0  0
    4.6043    0.8382    0.0000 C   0  0  0
    3.3044    1.5915    0.0000 C   0  0  0
    1.9924    0.8382    0.0000 C   0  0  0
    0.7168    1.5915    0.0000 C   0  0  0
   -0.5831    0.8382    0.0000 C   0  0  0
   -0.5831   -0.6682    0.0000 C   0  0  0
    0.7168   -1.4214    0.0000 C   0  0  0
    1.9924   -0.6682    0.0000 C   0  0  0
   -2.0045   -1.1298    0.0000 C   0  0  0
   -1.1904   -2.0114    0.0000 C   0  0  0
   -3.1823   -1.3595    0.0000 C   0  0  0
   -2.8792    0.0850    0.0000 C   0  0  3
   -4.0792    0.0850    0.0000 C   0  0  0
   -2.0045    1.2999    0.0000 C   0  0  0
   -1.1904    2.1815    0.0000 C   0  0  0
   -3.1823    1.5295    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
  9 12  1
 12 13  1
 12 14  1
 15 12  1
 15 16  1
 15 17  1
  8 17  1
 17 18  1
 17 19  1
M  END
> <Name>
Molecule2631

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2661

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1950

> <KregionPAH_Count>
0

> <Molecular_Weight>
258.39843

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2637
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -6.2101    2.0235    0.0000 C   0  0  0
   -6.2811    0.8256    0.0000 O   0  0  0
   -5.0292    0.0000    0.0000 C   0  0  0
   -5.0292   -1.5806    0.0000 C   0  0  0
   -3.7072   -2.3278    0.0000 C   0  0  0
   -2.4140   -1.5806    0.0000 C   0  0  0
   -1.0921   -2.3278    0.0000 C   0  0  0
   -1.0744   -3.5277    0.0000 O   0  0  0
    0.1437   -1.5806    0.0000 C   0  0  0
    1.4657   -2.3278    0.0000 C   0  0  0
    1.4550   -3.8287    0.0000 O   0  0  0
    2.4895   -4.4368    0.0000 C   0  0  0
    2.8164   -1.5806    0.0000 C   0  0  0
    4.1120   -2.3359    0.0000 O   0  0  0
    5.1542   -1.7410    0.0000 C   0  0  0
    2.7876    0.0000    0.0000 C   0  0  0
    1.4657    0.6322    0.0000 C   0  0  0
    1.4657    2.1266    0.0000 C   0  0  0
    0.1437    2.8738    0.0000 C   0  0  0
   -1.0921    2.1266    0.0000 N   0  0  0
   -1.0921    0.6322    0.0000 C   0  0  0
   -2.4140    0.0000    0.0000 C   0  0  0
   -3.7072    0.6322    0.0000 C   0  0  0
    0.1437    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  1
 10 13  1
 13 14  1
 14 15  1
 13 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  1
  6 22  1
 22 23  2
  3 23  1
 21 24  2
  9 24  1
 17 24  1
M  END
> <Name>
Molecule2637

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2667

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1905

> <KregionPAH_Count>
0

> <Molecular_Weight>
321.3267

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2639
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -4.2918   -1.9628    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 N   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    0.6405   -3.2863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.0464    3.5682    0.0000 N   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    4.2483    0.9031    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  2  7  2
  6  8  1
  8  9  1
  8 10  2
 10 11  1
 11 12  2
  5 12  1
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 11 16  1
 16 17  1
M  END
> <Name>
Molecule2639

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2669

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3921

> <KregionPAH_Count>
0

> <Molecular_Weight>
227.26512

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2640
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
M  END
> <Name>
Molecule2640

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2670

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
293

> <KregionPAH_Count>
0

> <Molecular_Weight>
145.15798

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2643
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -4.0059    3.1443    0.0000 O   0  5  0
   -4.3418    1.9923    0.0000 N   0  3  0
   -5.5075    1.7075    0.0000 O   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 O   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    2.0577   -2.8672    0.0000 O   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  4 18  1
 18 19  1
  7 19  1
 19 20  2
 11 20  1
 15 20  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2643

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2673

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1936

> <KregionPAH_Count>
0

> <Molecular_Weight>
265.22037

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2644
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.2479   -2.0109    0.0000 C   0  0  0
    1.1031   -2.3704    0.0000 C   0  0  0
    0.8423   -3.5418    0.0000 C   0  0  0
    0.0000   -1.3541    0.0000 C   0  0  0
    0.3672    0.0000    0.0000 C   0  0  0
   -0.3213    1.2853    0.0000 C   0  0  0
   -1.7902    1.5836    0.0000 C   0  0  0
   -2.0994    2.7431    0.0000 C   0  0  0
   -2.9378    0.5738    0.0000 C   0  0  0
   -4.3608    0.9869    0.0000 C   0  0  0
   -5.1640   -0.2295    0.0000 C   0  0  0
   -4.2919   -1.4230    0.0000 C   0  0  0
   -4.7427   -2.8516    0.0000 C   0  0  0
   -5.9142   -3.1116    0.0000 O   0  0  0
   -2.8689   -0.9181    0.0000 C   0  0  0
   -1.6754   -1.7673    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 12 15  1
  9 15  1
 15 16  2
  4 16  1
M  END
> <Name>
Molecule2644

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2674

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1246

> <KregionPAH_Count>
0

> <Molecular_Weight>
212.28694

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2645
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  7  9  1
  9 10  1
  4 10  1
M  END
> <Name>
Molecule2645

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2675

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
528

> <KregionPAH_Count>
0

> <Molecular_Weight>
140.26579

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2646
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    2.7896   -2.1497    0.0000 O   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    0.4521   -3.4973    0.0000 O   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  2 16  1
 11 16  1
M  END
> <Name>
Molecule2646

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2676

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2363

> <KregionPAH_Count>
0

> <Molecular_Weight>
208.21212

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2647
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -6.1357    0.4841    0.0000 C   0  0  0
   -5.7998    1.6362    0.0000 C   0  0  0
   -6.6298    2.5028    0.0000 O   0  0  0
   -4.3418    1.9923    0.0000 N   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
   -0.2502   -3.5693    0.0000 O   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    2.0577   -2.8672    0.0000 O   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  5 20  1
 20 21  1
  8 21  1
 21 22  2
 13 22  1
 17 22  1
M  END
> <Name>
Molecule2647

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2677

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2136

> <KregionPAH_Count>
0

> <Molecular_Weight>
289.28484

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2649
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
M  END
> <Name>
Molecule2649

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2679

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3223

> <KregionPAH_Count>
0

> <Molecular_Weight>
122.12464

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2652
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -3.6177    5.8599    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 N   0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0
   -3.6288    3.1588    0.0000 O   0  0  0
   -1.2907    2.9981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  6 15  1
 10 15  1
M  END
> <Name>
Molecule2652

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2682

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
501

> <KregionPAH_Count>
0

> <Molecular_Weight>
201.22124

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2653
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
   -2.6003   -1.4978    0.0000 N   0  3  0
   -3.6387   -0.8963    0.0000 O   0  0  0
   -2.6024   -2.6978    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
  7 10  1
 10 11  2
 10 12  1
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule2653

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2683

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1299

> <KregionPAH_Count>
0

> <Molecular_Weight>
167.16526

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2654
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    1.9355    4.1504    0.0000 Cl  0  0  0
    0.9472    3.4697    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  3 20  1
 20 21  1
  6 21  1
 21 22  2
  9 22  1
 17 22  1
M  END
> <Name>
Molecule2654

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2684

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
68

> <KregionPAH_Count>
1

> <Molecular_Weight>
300.78091

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2657
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -2.1368   -3.4973    0.0000 N   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  6 15  1
 10 15  1
M  END
> <Name>
Molecule2657

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2687

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3314

> <KregionPAH_Count>
0

> <Molecular_Weight>
193.24384

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2659
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
M  END
> <Name>
Molecule2659

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2689

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3815

> <KregionPAH_Count>
0

> <Molecular_Weight>
92.13842

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2661
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.1470   -8.1099    0.0000 N   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  3
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    6.4838   -9.4648    0.0000 O   0  0  0
    7.5257   -7.6666    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 12 15  1
 15 16  2
  9 16  1
  2 17  1
 17 18  2
 17 19  1
M  END
> <Name>
Molecule2661

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2691

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1070

> <KregionPAH_Count>
0

> <Molecular_Weight>
267.28108

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2664
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    6.1467   -1.8742    0.0000 C   0  0  0
    4.9531   -1.9978    0.0000 N   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  0
    2.7343   -2.9815    0.0000 N   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0
    4.2567    0.5852    0.0000 N   0  0  0
    5.3963    0.9614    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  5 12  2
  2 12  1
 12 13  1
 13 14  2
M  END
> <Name>
Molecule2664

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2694

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3392

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.19796

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2665
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 N   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 10 15  1
 15 16  2
 16 17  1
 17 18  2
  4 18  1
  9 18  1
M  END
> <Name>
Molecule2665

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2695

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2429

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.27594

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2667
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 S   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
M  END
> <Name>
Molecule2667

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2697

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
641

> <KregionPAH_Count>
0

> <Molecular_Weight>
104.17071

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2669
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.9863   -7.1749    0.0000 C   0  0  0
    1.2830   -6.2026    0.0000 O   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    3.0890   -4.7091    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 N   0  3  0
   -1.0432    3.3727    0.0000 O   0  0  0
    1.0350    3.3761    0.0000 O   0  5  0
   -0.1779   -3.7398    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
  7 11  2
  9 12  1
 12 13  2
 12 14  1
  5 15  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule2669

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2700

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3206

> <KregionPAH_Count>
0

> <Molecular_Weight>
211.17145

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2670
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -3.6410    3.5995    0.0000 C   0  0  0
   -2.6009    3.0010    0.0000 O   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  2
 16 18  1
  3 18  1
  7 18  2
M  END
> <Name>
Molecule2670

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2701

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2172

> <KregionPAH_Count>
0

> <Molecular_Weight>
238.2381

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2671
  MOLSOFT 08121118112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  3
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -2.6030    2.9985    0.0000 C   0  0  0
   -3.9023    3.7481    0.0000 C   0  0  0
   -3.9029    5.2481    0.0000 C   0  0  0
   -2.6041    5.9986    0.0000 C   0  0  0
   -1.3048    5.2491    0.0000 C   0  0  0
   -1.3042    3.7491    0.0000 C   0  0  0
   -2.6016    7.4994    0.0000 N   0  0  0
   -1.5618    8.0984    0.0000 C   0  0  0
   -3.6400    8.1009    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
 10  7  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 10 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
 20 23  1
 23 24  1
 23 25  1
M  END
> <Name>
Molecule2671

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2702

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1408

> <KregionPAH_Count>
0

> <Molecular_Weight>
330.46594

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2672
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 N   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.3393    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
M  END
> <Name>
Molecule2672

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2703

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
638

> <KregionPAH_Count>
0

> <Molecular_Weight>
185.34948

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2674
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
M  END
> <Name>
Molecule2674

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2705

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1273

> <KregionPAH_Count>
0

> <Molecular_Weight>
90.50832

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2675
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -1.0226    3.6090    0.0000 O   0  5  0
    0.0120    3.0009    0.0000 N   0  3  0
    1.0556    3.5932    0.0000 O   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  4 17  1
 12 17  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2675

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2706

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1707

> <KregionPAH_Count>
0

> <Molecular_Weight>
223.22676

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2678
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Br  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 Br  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  2
M  END
> <Name>
Molecule2678

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2709

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1706

> <KregionPAH_Count>
0

> <Molecular_Weight>
215.87126

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2679
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  5  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule2679

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2710

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3337

> <KregionPAH_Count>
0

> <Molecular_Weight>
154.12344

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2680
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 C   0  0  0
   -1.0432    3.3727    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  4  7  2
  7  8  1
  2  8  2
M  END
> <Name>
Molecule2680

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2711

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3035

> <KregionPAH_Count>
0

> <Molecular_Weight>
110.11064

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2681
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.6000   -1.2000    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  2  5  1
  5  6  2
M  END
> <Name>
Molecule2681

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2712

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2133

> <KregionPAH_Count>
0

> <Molecular_Weight>
88.06536

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2682
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
  5  7  1
  7  8  1
M  END
> <Name>
Molecule2682

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2713

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4053

> <KregionPAH_Count>
0

> <Molecular_Weight>
122.11979

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2683
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.8933   -3.7570    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    5.1876   -6.0124    0.0000 C   0  0  0
    5.1824   -7.5124    0.0000 C   0  0  0
    3.8808   -8.2579    0.0000 C   0  0  0
    2.5844   -7.5034    0.0000 C   0  0  0
    2.5895   -6.0034    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  1 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
M  END
> <Name>
Molecule2683

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2714

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1845

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.23584

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
1

$$$$
Molecule2684
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
M  END
> <Name>
Molecule2684

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2715

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2511

> <KregionPAH_Count>
0

> <Molecular_Weight>
147.99001

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2685
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.2455   -2.1211    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.9414   -0.8892    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0031    2.7742    0.0000 C   0  0  0
    1.0432    3.3727    0.0000 O   0  0  0
   -1.0351    3.3760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -1.4454    1.5717    0.0000 C   0  0  0
   -2.0933   -0.4218    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
   -1.4553   -2.0031    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  6  8  1
  5  9  1
  9 10  1
  9 11  1
  9 12  1
  2 12  1
 12 13  1
M  END
> <Name>
Molecule2685

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2716

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
612

> <KregionPAH_Count>
0

> <Molecular_Weight>
185.22029

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2686
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    3.9000    1.9500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  5  7  1
  7  8  1
  8  9  1
  8 10  1
M  END
> <Name>
Molecule2686

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2717

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2126

> <KregionPAH_Count>
0

> <Molecular_Weight>
144.25779

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2687
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    3.6321    1.3486    0.0000 N   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  1
 10 12  2
 12 13  1
  6 13  1
 13 14  2
  2 14  1
M  END
> <Name>
Molecule2687

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2718

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3546

> <KregionPAH_Count>
0

> <Molecular_Weight>
186.25296

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2689
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
  7  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule2689

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2720

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2769

> <KregionPAH_Count>
0

> <Molecular_Weight>
151.16256

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2690
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987   -1.5004    0.0000 C   0  0  0
   -3.8991   -0.7525    0.0000 C   0  0  0
   -5.1969   -1.5046    0.0000 C   0  0  0
   -5.1945   -3.0046    0.0000 C   0  0  0
   -3.8943   -3.7525    0.0000 C   0  0  0
   -2.5964   -3.0004    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  2  8  1
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
M  END
> <Name>
Molecule2690

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2721

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2091

> <KregionPAH_Count>
0

> <Molecular_Weight>
184.19071

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2694
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.8218   -2.1229    0.0000 O   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    1.1385   -3.3418    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  4  8  2
M  END
> <Name>
Molecule2694

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2725

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1697

> <KregionPAH_Count>
0

> <Molecular_Weight>
112.08346

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2696
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -4.9185    5.4192    0.0000 C   0  0  0
   -3.8757    6.0130    0.0000 C   0  0  0
   -3.8669    7.5130    0.0000 C   0  0  0
   -2.5634    8.2553    0.0000 C   0  0  0
   -1.2688    7.4976    0.0000 C   0  0  0
   -1.2777    5.9976    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 10 20  1
 15 20  1
M  END
> <Name>
Molecule2696

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2727

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2212

> <KregionPAH_Count>
0

> <Molecular_Weight>
262.30586

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2697
  MOLSOFT 08121118112D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    2.5951   -3.0039    0.0000 C   0  0  3
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 O   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    6.2297   -5.4127    0.0000 O   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    6.4833   -9.7656    0.0000 C   0  0  0
    7.5213  -10.3678    0.0000 O   0  0  0
    5.4431  -10.3638    0.0000 O   0  0  0
    1.2956   -3.7547    0.0000 N   0  0  0
    1.2951   -5.2556    0.0000 C   0  0  0
    2.3344   -5.8556    0.0000 O   0  0  0
   -0.0044   -6.0064    0.0000 C   0  0  0
   -0.0048   -7.2064    0.0000 Cl  0  0  0
   -1.0436   -5.4064    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
  3 13  1
 13 14  1
 14 15  2
 14 16  1
 16 17  1
 16 18  1
  2 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 19 24  1
 22 25  1
 25 26  2
 25 27  1
M  CHG  2  25   1  27  -1
M  END
> <Name>
Molecule2697

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2728

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2538

> <KregionPAH_Count>
0

> <Molecular_Weight>
423.20214

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2698
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  7  9  1
M  END
> <Name>
Molecule2698

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2729

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
15

> <KregionPAH_Count>
0

> <Molecular_Weight>
130.18485

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2699
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.3606   -2.8684    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 O   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 S   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.3560   -1.3452    0.0000 N   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
  3 12  1
  6 12  1
M  END
> <Name>
Molecule2699

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2730

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3449

> <KregionPAH_Count>
0

> <Molecular_Weight>
180.22692

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2700
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.6000   -1.2000    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 N   0  3  0
    7.5394    0.1503    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  2  5  1
  5  6  2  3
  5  7  1
  7  8  1
  8  9  2
  8 10  1
M  CHG  2   8   1  10  -1
M  END
> <Name>
Molecule2700

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2731

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4137

> <KregionPAH_Count>
0

> <Molecular_Weight>
147.0928

> <N_nitro_Count>
1

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2701
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  3
   -4.0195    1.4524    0.0000 O   0  0  0
   -3.2716    2.7526    0.0000 C   0  0  3
   -3.2550    4.2431    0.0000 C   0  0  0
   -2.2088    4.8308    0.0000 O   0  0  0
   -4.5456    5.0091    0.0000 C   0  0  0
   -4.5310    6.5090    0.0000 C   0  0  0
   -5.8226    7.2717    0.0000 C   0  0  0
   -7.1289    6.5345    0.0000 C   0  0  0
   -7.1437    5.0346    0.0000 C   0  0  0
   -5.8520    4.2719    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
 10  7  1
 10 11  1
 12 11  1
 10 12  1
 12 13  1
 13 14  2
 13 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2701

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2732

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1376

> <KregionPAH_Count>
0

> <Molecular_Weight>
269.25214

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2704
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
   -4.0442    2.7300    0.0000 F   0  0  0
   -4.0400    1.5300    0.0000 C   0  0  0
   -5.2400    0.8500    0.0000 C   0  0  0
   -5.2400   -0.9600    0.0000 C   0  0  0
   -4.0100   -1.6600    0.0000 C   0  0  0
   -2.8200   -0.9500    0.0000 C   0  0  0
   -1.6200   -1.6600    0.0000 C   0  0  0
   -0.4200   -0.9500    0.0000 C   0  0  0
   -0.4400    0.8600    0.0000 C   0  0  0
   -1.6400    1.5400    0.0000 C   0  0  0
   -2.8200    0.8500    0.0000 C   0  0  0
    0.9300    1.1400    0.0000 C   0  0  0
    1.6300    2.3600    0.0000 C   0  0  0
    3.0300    2.3300    0.0000 C   0  0  0
    3.7200    1.1200    0.0000 C   0  0  0
    3.0200    0.0000    0.0000 C   0  0  0
    3.7100   -1.2800    0.0000 C   0  0  0
    2.9900   -2.4800    0.0000 C   0  0  0
    1.6100   -2.4500    0.0000 C   0  0  0
    0.9200   -1.2600    0.0000 C   0  0  0
    1.6200    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
  9 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
  8 20  1
 20 21  2
 12 21  1
 16 21  1
M  END
> <Name>
Molecule2704

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2735

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1411

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.29974

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2705
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
    4.9198    1.0958    0.0000 F   0  0  0
    3.7200    1.1200    0.0000 C   0  0  0
    3.0300    2.3300    0.0000 C   0  0  0
    1.6300    2.3600    0.0000 C   0  0  0
    0.9300    1.1400    0.0000 C   0  0  0
   -0.4400    0.8600    0.0000 C   0  0  0
   -1.6400    1.5400    0.0000 C   0  0  0
   -2.8200    0.8500    0.0000 C   0  0  0
   -4.0400    1.5300    0.0000 C   0  0  0
   -5.2400    0.8500    0.0000 C   0  0  0
   -5.2400   -0.9600    0.0000 C   0  0  0
   -4.0100   -1.6600    0.0000 C   0  0  0
   -2.8200   -0.9500    0.0000 C   0  0  0
   -1.6200   -1.6600    0.0000 C   0  0  0
   -0.4200   -0.9500    0.0000 C   0  0  0
    0.9200   -1.2600    0.0000 C   0  0  0
    1.6100   -2.4500    0.0000 C   0  0  0
    2.9900   -2.4800    0.0000 C   0  0  0
    3.7100   -1.2800    0.0000 C   0  0  0
    3.0200    0.0000    0.0000 C   0  0  0
    1.6200    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
  6 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
  2 20  1
 20 21  2
  5 21  1
 16 21  1
M  END
> <Name>
Molecule2705

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2736

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1934

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.29974

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2706
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Br  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 Br  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
M  END
> <Name>
Molecule2706

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2737

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1489

> <KregionPAH_Count>
0

> <Molecular_Weight>
271.93452

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2707
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -9.0967    3.7462    0.0000 N   0  0  0
   -9.0947    5.2471    0.0000 C   0  0  0
  -10.1327    5.8492    0.0000 O   0  0  0
   -8.0544    5.8453    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 17 18  2
 17 19  1
 15 20  1
 20 21  2
 12 21  1
M  END
> <Name>
Molecule2707

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2738

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1351

> <KregionPAH_Count>
0

> <Molecular_Weight>
282.34032

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2709
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.7896   -2.1497    0.0000 N   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 10 15  1
M  END
> <Name>
Molecule2709

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2740

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2709

> <KregionPAH_Count>
0

> <Molecular_Weight>
193.24384

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2711
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    3.9031    2.2508    0.0000 N   0  0  0
    4.9431    2.8494    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  4  8  1
  8  9  2
M  END
> <Name>
Molecule2711

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2742

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2783

> <KregionPAH_Count>
0

> <Molecular_Weight>
134.13379

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2712
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -3.8969   -0.4545    0.0000 O   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.5517    0.8722    0.0000 C   0  0  0
   -7.5554    1.9869    0.0000 S   0  0  0
   -6.8054    3.2859    0.0000 C   0  0  0
   -5.3382    2.9741    0.0000 C   0  0  0
   -7.4120    4.6559    0.0000 N   0  3  0
   -6.7053    5.6257    0.0000 O   0  0  0
   -8.6052    4.7834    0.0000 O   0  5  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  2
 11 15  1
 14 16  1
 16 17  2
 16 18  1
  7 19  1
 19 20  2
  4 20  1
M  CHG  4   1  -1   2   1  16   1  18  -1
M  END
> <Name>
Molecule2712

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2743

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
617

> <KregionPAH_Count>
0

> <Molecular_Weight>
293.25538

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule2713
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
M  END
> <Name>
Molecule2713

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2744

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4

> <KregionPAH_Count>
0

> <Molecular_Weight>
143.18361

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2714
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
M  END
> <Name>
Molecule2714

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2745

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1587

> <KregionPAH_Count>
0

> <Molecular_Weight>
142.02696

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
2

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2718
  MOLSOFT 08121118112D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.7390    2.9810    0.0000 N   0  0  0
   -4.2067    3.2905    0.0000 C   0  0  0
   -4.8193    4.6606    0.0000 C   0  0  0
   -4.0353    5.9336    0.0000 C   0  0  0
   -4.7489    7.2530    0.0000 C   0  0  0
   -6.2483    7.2947    0.0000 C   0  0  0
   -7.0341    6.0170    0.0000 C   0  0  0
   -6.3205    4.6976    0.0000 C   0  0  0
   -4.9546    1.9903    0.0000 C   0  0  0
   -3.9492    0.8772    0.0000 N   0  0  0
   -6.4469    1.8311    0.0000 C   0  0  0
   -7.4153    2.9701    0.0000 C   0  0  0
   -8.8906    2.6991    0.0000 C   0  0  0
   -9.3937    1.2860    0.0000 C   0  0  0
   -8.4213    0.1438    0.0000 C   0  0  0
   -6.9460    0.4147    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 11 18  2
 18 19  1
  9 19  1
 18 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 20 25  1
M  END
> <Name>
Molecule2718

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2749

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1

> <KregionPAH_Count>
0

> <Molecular_Weight>
326.39112

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2720
  MOLSOFT 08121118112D

  5  5  0  0  0  0  0  0  0  0999 V2000
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  1  5  1
M  END
> <Name>
Molecule2720

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2751

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
447

> <KregionPAH_Count>
0

> <Molecular_Weight>
74.07854

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2723
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Br  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 Br  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  1
  5  6  1
M  END
> <Name>
Molecule2723

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2754

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3193

> <KregionPAH_Count>
0

> <Molecular_Weight>
280.7838

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2724
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -6.0400   -0.7593    0.0000 O   0  5  0
   -4.9998   -1.3577    0.0000 N   0  3  0
   -4.9984   -2.5577    0.0000 O   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    0.0000   -2.5190    0.0000 O   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
 14 16  1
  7 16  1
 16 17  2
  4 17  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2724

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2755

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
853

> <KregionPAH_Count>
0

> <Molecular_Weight>
225.19958

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2730
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.8509   -5.8560    0.0000 O   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    4.9292   -5.8600    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.2387    0.8917    0.0000 Cl  0  0  0
   -2.6061    2.9986    0.0000 C   0  0  0
   -3.9082    3.7448    0.0000 C   0  0  0
   -3.9127    4.9448    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 10 13  1
 13 14  1
 14 15  1
 15 16  1
 13 17  1
 17 18  1
 18 19  1
M  END
> <Name>
Molecule2730

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2761

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
493

> <KregionPAH_Count>
0

> <Molecular_Weight>
304.21216

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
2

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2731
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 N   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 N   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  2
 11 12  1
 12 13  2
  7 13  1
 13 14  1
 14 15  2
  5 15  1
 15 16  1
  2 16  2
M  END
> <Name>
Molecule2731

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2762

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
295

> <KregionPAH_Count>
0

> <Molecular_Weight>
210.23459

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2734
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
   -2.6003   -1.4978    0.0000 N   0  3  0
   -3.6387   -0.8963    0.0000 O   0  0  0
   -2.6024   -2.6978    0.0000 O   0  5  0
   -0.0031    3.0008    0.0000 N   0  3  0
   -1.0432    3.5993    0.0000 O   0  0  0
    1.0351    3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  6  9  1
  9 10  2
  9 11  1
  4 12  1
 12 13  2
 12 14  1
M  CHG  4   9   1  11  -1  12   1  14  -1
M  END
> <Name>
Molecule2734

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2765

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1683

> <KregionPAH_Count>
0

> <Molecular_Weight>
199.121

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule2735
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Br  0  0  0
    2.3394    0.1503    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  2  4  1
M  END
> <Name>
Molecule2735

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2766

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3259

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.86116

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2736
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Br  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
M  END
> <Name>
Molecule2736

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2767

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1935

> <KregionPAH_Count>
0

> <Molecular_Weight>
179.01188

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2737
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  5  0
    2.6003   -1.4977    0.0000 N   0  3  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 S   0  0  0
   -1.3039   -3.7494    0.0000 S   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  0
   -3.6460   -5.3970    0.0000 Cl  0  0  0
   -2.6109   -7.4996    0.0000 C   0  0  0
   -3.6510   -8.0981    0.0000 F   0  0  0
   -2.6128   -8.6996    0.0000 F   0  0  0
   -1.5727   -8.1014    0.0000 F   0  0  0
   -0.2688   -5.8520    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  1
 15 17  1
 15 18  1
 12 19  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2737

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2768

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
773

> <KregionPAH_Count>
0

> <Molecular_Weight>
350.16476

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2738
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
M  END
> <Name>
Molecule2738

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2769

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3727

> <KregionPAH_Count>
0

> <Molecular_Weight>
90.121

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2739
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.6405   -3.2863    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.0464    3.5682    0.0000 N   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    4.2483    0.9031    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 N   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -4.2950    0.7495    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -4.2918   -1.9628    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  4  9  1
  9 10  1
  5 11  1
 11 12  2
 12 13  1
 13 14  1
 13 15  2
 15 16  1
 15 17  1
 17 18  2
  2 18  1
 11 18  1
M  END
> <Name>
Molecule2739

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2770

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3706

> <KregionPAH_Count>
0

> <Molecular_Weight>
241.29169

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2742
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    8.7499    2.0516    0.0000 O   0  5  0
    7.8086    2.7958    0.0000 N   0  3  0
    7.9827    3.9831    0.0000 O   0  0  0
    6.4140    2.2411    0.0000 C   0  0  0
    6.1942    0.7573    0.0000 C   0  0  0
    4.7992    0.2058    0.0000 C   0  0  0
    3.6284    1.1358    0.0000 C   0  0  0
    3.8440    2.6219    0.0000 C   0  0  0
    5.2389    3.1734    0.0000 C   0  0  0
    2.1968    0.6852    0.0000 C   0  0  0
    0.9876    1.5922    0.0000 N   0  0  0
   -0.2419    0.7054    0.0000 C   0  0  0
   -1.7333    0.7457    0.0000 S   0  0  0
   -2.1968   -0.7054    0.0000 C   0  0  0
   -0.9876   -1.5720    0.0000 C   0  0  0
    0.2217   -0.7054    0.0000 N   0  0  0
    1.7333   -0.7256    0.0000 C   0  0  0
    2.6107   -1.9399    0.0000 N   0  3  0
    3.8045   -1.8182    0.0000 O   0  0  0
    2.1195   -3.0348    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 12 16  1
 16 17  1
 10 17  2
 17 18  1
 18 19  2
 18 20  1
M  CHG  4   1  -1   2   1  18   1  20  -1
M  END
> <Name>
Molecule2742

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2773

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1918

> <KregionPAH_Count>
0

> <Molecular_Weight>
292.27062

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule2744
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -6.0400    0.9791    0.0000 O   0  5  0
   -4.9998    1.5775    0.0000 N   0  3  0
   -4.9984    2.7775    0.0000 O   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 S   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
  7 15  1
 15 16  2
  4 16  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2744

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2775

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2647

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.25447

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2745
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -2.0337    3.6184    0.0000 C   0  0  0
   -0.9971    3.0138    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.0330   -4.0684    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
  8 12  2
 12 13  1
 13 14  1
  3 14  1
  7 14  2
M  END
> <Name>
Molecule2745

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2776

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1110

> <KregionPAH_Count>
0

> <Molecular_Weight>
189.2536

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2747
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.9395   -1.3433    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
M  END
> <Name>
Molecule2747

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2778

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1813

> <KregionPAH_Count>
0

> <Molecular_Weight>
151.16256

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2748
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    2.9973    3.9844    0.0000 O   0  5  0
    3.6436    2.9734    0.0000 N   0  3  0
    4.8424    3.0280    0.0000 O   0  0  0
    2.9511    1.6395    0.0000 C   0  0  0
    3.8256    0.4372    0.0000 C   0  0  0
    3.0604   -0.8526    0.0000 C   0  0  0
    1.4865   -0.9181    0.0000 C   0  0  0
    0.7214   -2.2079    0.0000 C   0  0  0
    1.4428   -3.5195    0.0000 C   0  0  0
    0.7214   -4.8311    0.0000 C   0  0  0
   -0.7870   -4.7874    0.0000 C   0  0  0
   -1.5302   -3.4758    0.0000 C   0  0  0
   -0.7651   -2.2079    0.0000 C   0  0  0
   -1.5084   -0.8963    0.0000 C   0  0  0
   -2.9074   -0.8526    0.0000 C   0  0  0
   -3.8474    0.4372    0.0000 C   0  0  0
   -2.8418    1.7488    0.0000 C   0  0  0
   -1.5084    1.7051    0.0000 C   0  0  0
   -0.7433    2.9949    0.0000 C   0  0  0
    0.7651    2.9949    0.0000 C   0  0  0
    1.5084    1.6832    0.0000 C   0  0  0
    0.7433    0.3716    0.0000 C   0  0  0
   -0.7433    0.3935    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  4 21  1
 21 22  1
  7 22  1
 22 23  2
 14 23  1
 18 23  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2748

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
2

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2779

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2396

> <KregionPAH_Count>
0

> <Molecular_Weight>
297.30683

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
5

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2749
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  7 10  1
 10 11  2
  4 11  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2749

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2780

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1104

> <KregionPAH_Count>
0

> <Molecular_Weight>
151.11949

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2750
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 S   0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0
   -3.6383    2.0999    0.0000 O   0  0  0
   -2.5998    3.0012    0.0000 N   0  0  0
   -3.8995    3.7516    0.0000 C   0  0  0
   -3.9027    5.2517    0.0000 C   0  0  0
   -5.2032    5.9990    0.0000 C   0  0  0
   -6.5007    5.2464    0.0000 C   0  0  0
   -6.4977    3.7464    0.0000 C   0  0  0
   -5.1971    2.9990    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  8 10  2
  8 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 12 17  1
M  END
> <Name>
Molecule2750

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2781

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2251

> <KregionPAH_Count>
0

> <Molecular_Weight>
253.36046

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2751
  MOLSOFT 08121118112D

  3  2  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 I   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.3394    0.1503    0.0000 I   0  0  0
  1  2  1
  2  3  1
M  END
> <Name>
Molecule2751

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2782

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
93

> <KregionPAH_Count>
0

> <Molecular_Weight>
267.83551

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2754
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.9372   -1.3609    0.0000 Cl  0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    3.9040    0.4424    0.0000 Cl  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.2935   -3.7495    0.0000 C   0  0  0
    1.2883   -5.2495    0.0000 C   0  0  0
    2.5847   -6.0040    0.0000 C   0  0  0
    3.8864   -5.2585    0.0000 C   0  0  0
    3.8915   -3.7585    0.0000 C   0  0  0
    4.9329   -3.1621    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  4  2  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  2
  5 11  1
  4 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
M  END
> <Name>
Molecule2754

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2785

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3457

> <KregionPAH_Count>
0

> <Molecular_Weight>
320.0412

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2756
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.8969    0.4545    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    4.9395   -1.3433    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0031   -3.0008    0.0000 C   0  0  0
    1.0432   -3.5993    0.0000 O   0  0  0
   -1.0351   -3.6026    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
  9 11  2
  5 11  1
 11 12  1
 12 13  2
 12 14  1
M  END
> <Name>
Molecule2756

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2787

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3506

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.1873

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2757
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.9091   -1.5019    0.0000 C   0  0  0
   -4.9494   -0.9039    0.0000 O   0  0  0
   -3.9067   -3.0027    0.0000 N   0  0  0
   -5.2049   -3.7560    0.0000 C   0  0  0
   -5.2025   -5.2568    0.0000 C   0  0  0
   -6.2404   -5.8591    0.0000 O   0  0  0
   -1.2964   -1.4973    0.0000 N   0  3  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  3  0
   -1.2928    2.6973    0.0000 O   0  5  0
   -1.2928   -2.6973    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  1
  3 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 11 16  1
 16 17  2
  2 17  1
 17 18  1
 10 19  1
M  CHG  4  10   1  17   1  18  -1  19  -1
M  END
> <Name>
Molecule2757

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2788

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
603

> <KregionPAH_Count>
0

> <Molecular_Weight>
263.24931

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2758
  MOLSOFT 08121118112D

 34 36  0  0  0  0  0  0  0  0999 V2000
    9.6275    7.9743    0.0000 C   0  0  0
    9.3531    6.8061    0.0000 C   0  0  0
    7.9165    6.3718    0.0000 C   0  0  0
    7.5733    4.9108    0.0000 C   0  0  0
    6.1366    4.4765    0.0000 C   0  0  0
    5.7935    3.0155    0.0000 C   0  0  0
    6.6682    2.1940    0.0000 O   0  0  0
    4.3568    2.5813    0.0000 C   0  0  0
    4.0135    1.1200    0.0000 C   0  0  0
    5.1180    0.0933    0.0000 C   0  0  0
    4.7913   -1.3067    0.0000 C   0  0  0
    5.6742   -2.1194    0.0000 O   0  0  0
    3.3446   -1.7734    0.0000 C   0  0  0
    2.2245   -0.7311    0.0000 C   0  0  0
    0.8711   -1.3689    0.0000 O   0  0  0
   -0.4667   -0.7156    0.0000 C   0  0  0
   -1.5712   -1.7423    0.0000 C   0  0  0
   -1.2578   -3.2094    0.0000 C   0  0  0
   -2.3714   -4.2156    0.0000 C   0  0  0
   -2.0577   -5.6833    0.0000 C   0  0  0
   -3.1713   -6.6895    0.0000 C   0  0  0
   -2.9205   -7.8630    0.0000 C   0  0  0
   -3.0179   -1.2445    0.0000 C   0  0  0
   -4.1575   -2.2219    0.0000 C   0  0  0
   -5.2896   -1.8240    0.0000 O   0  0  0
   -3.9364   -3.4014    0.0000 O   0  0  0
   -3.3290    0.1556    0.0000 C   0  0  0
   -4.4762    0.5077    0.0000 O   0  0  0
   -2.2245    1.1978    0.0000 C   0  0  0
   -0.7934    0.7623    0.0000 C   0  0  0
    0.1244    1.9290    0.0000 O   0  0  0
    1.6490    1.9290    0.0000 C   0  0  0
    2.1824    3.0039    0.0000 O   0  0  0
    2.5823    0.7000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 11 13  2
 13 14  1
 14 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 17 23  1
 23 24  1
 24 25  2
 24 26  1
 23 27  2
 27 28  1
 27 29  1
 29 30  2
 16 30  1
 30 31  1
 31 32  1
 32 33  2
 32 34  1
  9 34  1
 14 34  2
M  END
> <Name>
Molecule2758

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2789

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
621

> <KregionPAH_Count>
0

> <Molecular_Weight>
470.51159

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2759
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
M  END
> <Name>
Molecule2759

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2790

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
158

> <KregionPAH_Count>
0

> <Molecular_Weight>
70.08983

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2761
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  1
 11 13  2
  6 13  1
M  END
> <Name>
Molecule2761

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2792

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1204

> <KregionPAH_Count>
0

> <Molecular_Weight>
180.15741

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2764
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
M  END
> <Name>
Molecule2764

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2795

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
121

> <KregionPAH_Count>
0

> <Molecular_Weight>
92.56726

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2766
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.6003   -1.4978    0.0000 O   0  0  0
   -3.6387   -0.8963    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.0432    3.5993    0.0000 O   0  0  0
    1.0351    3.6026    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  7 10  2
  3 10  1
 10 11  1
  5 12  1
 12 13  2
 12 14  1
M  END
> <Name>
Molecule2766

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2797

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
630

> <KregionPAH_Count>
0

> <Molecular_Weight>
196.19988

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2767
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -6.4995    5.2440    0.0000 C   0  0  0
   -6.4996    6.4440    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 14 16  1
 16 17  3
  7 18  1
 18 19  2
  4 19  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2767

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2798

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
912

> <KregionPAH_Count>
0

> <Molecular_Weight>
250.2521

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2768
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
   -4.3812   -1.0207    0.0000 Cl  0  0  0
   -3.3407   -0.4229    0.0000 C   0  0  0
   -3.3385    0.7771    0.0000 Cl  0  0  0
   -4.3787    0.1791    0.0000 Cl  0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  6  5  1
  6  7  1
  7  8  1
  6  8  1
M  END
> <Name>
Molecule2768

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2799

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2341

> <KregionPAH_Count>
0

> <Molecular_Weight>
175.4409

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2770
  MOLSOFT 08121118112D

 23 23  0  0  0  0  0  0  0  0999 V2000
    8.8387   -0.8872    0.0000 O   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  3
    6.4969    0.4591    0.0000 O   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  3
    5.2024   -2.6932    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  3
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
    0.0031    3.0008    0.0000 C   0  0  0
    1.0432    3.5994    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  3
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
    3.8933    0.7554    0.0000 C   0  0  3
    4.9305    1.3590    0.0000 O   0  0  0
    2.5912    1.5016    0.0000 C   0  0  0
    2.5866    2.7016    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
  5  7  1
  7  8  1
  9  8  1
  9 10  1
 11 10  1
 11 12  1
 12 13  1
 11 14  1
 14 15  1
 14 16  1
 16 17  1
 16 18  1
  9 18  1
 18 19  1
  7 20  1
 20 21  1
 20 22  1
 22 23  1
M  END
> <Name>
Molecule2770

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2801

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3680

> <KregionPAH_Count>
0

> <Molecular_Weight>
344.31236

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2773
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.3471    2.0162    0.0000 Cl  0  0  0
   -1.3582    2.6960    0.0000 C   0  0  0
    0.0000    2.0116    0.0000 C   0  0  0
    1.2337    2.9017    0.0000 C   0  0  0
    1.1398    4.0980    0.0000 Cl  0  0  0
    0.3109    0.7498    0.0000 C   0  0  3
   -0.9509    0.0731    0.0000 C   0  0  0
   -1.4995   -1.0789    0.0000 C   0  0  0
   -1.2612   -2.2550    0.0000 Cl  0  0  0
   -2.6500   -0.7376    0.0000 Cl  0  0  0
   -0.2194   -0.6035    0.0000 C   0  0  3
    1.2800   -0.4481    0.0000 C   0  0  0
    1.9758   -1.4258    0.0000 Cl  0  0  0
    0.8595   -1.1887    0.0000 C   0  0  3
    1.2132   -2.3353    0.0000 Cl  0  0  0
    1.4995    0.0549    0.0000 C   0  0  3
    2.6517    0.3902    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  6  3  1
  6  7  1
  7  8  1
  8  9  1
  8 10  1
 11  8  1
 11  3  1
 11 12  1
 12 13  1
 11 14  1
 14 15  1
 14 16  1
  6 16  1
 16 17  1
M  END
> <Name>
Molecule2773

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2804

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3431

> <KregionPAH_Count>
0

> <Molecular_Weight>
379.36533

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
12

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2776
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
    1.4975   -3.0485    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  3
    5.1349    0.5249    0.0000 O   0  0  0
    4.0947    2.6206    0.0000 C   0  0  3
    5.1390    3.2119    0.0000 O   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  5  4  1
  5  6  1
  5  7  1
  7  8  1
  7  9  1
  9 10  2
 10 11  1
  4 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 19 20  1
 20 21  2
  2 21  1
 12 21  1
M  END
> <Name>
Molecule2776

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2807

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3488

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.32914

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2777
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
M  END
> <Name>
Molecule2777

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2808

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1746

> <KregionPAH_Count>
0

> <Molecular_Weight>
74.1216

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2781
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 Cl  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
    1.5548   -3.6021    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  1
  8 10  2
 10 11  1
 10 12  1
 12 13  1
 12 14  2
  5 14  1
 14 15  1
  2 16  1
M  END
> <Name>
Molecule2781

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2812

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2441

> <KregionPAH_Count>
0

> <Molecular_Weight>
379.7096

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
5

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2784
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.9414   -0.8890    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 S   0  0  0
    0.2457   -2.1212    0.0000 O   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  2
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  2  7  1
M  END
> <Name>
Molecule2784

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2815

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3560

> <KregionPAH_Count>
0

> <Molecular_Weight>
118.15424

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2786
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
   -5.6803   -0.5690    0.0000 C   0  0  0
   -4.6420   -1.1706    0.0000 C   0  0  0
   -3.3407   -0.4229    0.0000 C   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  5  7  1
M  END
> <Name>
Molecule2786

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2817

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
105

> <KregionPAH_Count>
0

> <Molecular_Weight>
100.15888

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2787
  MOLSOFT 08121118112D

 11 13  0  0  0  0  0  0  0  0999 V2000
   -3.0795   -0.5777    0.0000 S   0  0  0
   -2.0404   -1.1781    0.0000 P   0  0  0
   -0.7500   -0.4330    0.0000 N   0  0  0
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 C   0  0  0
   -2.0414   -2.6789    0.0000 N   0  0  0
   -1.2921   -3.8869    0.0000 C   0  0  0
   -2.7921   -3.8859    0.0000 C   0  0  0
   -2.0402    0.3227    0.0000 N   0  0  0
   -1.2900    1.5301    0.0000 C   0  0  0
   -2.7900    1.5303    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  3  5  1
  2  6  1
  6  7  1
  7  8  1
  6  8  1
  2  9  1
  9 10  1
 10 11  1
  9 11  1
M  END
> <Name>
Molecule2787

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2818

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
699

> <KregionPAH_Count>
0

> <Molecular_Weight>
189.21834

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
3

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2788
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 F   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 F   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 F   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 F   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 F   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  1
  5  7  2
  7  8  1
  7  9  1
  9 10  1
  9 11  2
  2 11  1
 11 12  1
M  END
> <Name>
Molecule2788

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2819

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1375

> <KregionPAH_Count>
0

> <Molecular_Weight>
202.50921

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2790
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Br  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Br  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Br  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -1.5630    3.6021    0.0000 Br  0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -6.2395    3.5946    0.0000 Br  0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
   -3.8948   -0.4516    0.0000 Br  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  1
  7  9  2
  2  9  1
  6 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 10 17  1
 17 18  1
M  END
> <Name>
Molecule2790

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2821

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3031

> <KregionPAH_Count>
0

> <Molecular_Weight>
627.58416

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2792
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -6.0400    0.9791    0.0000 O   0  5  0
   -4.9998    1.5775    0.0000 N   0  3  0
   -4.9984    2.7775    0.0000 O   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 O   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
    5.0356    1.5781    0.0000 N   0  3  0
    5.0337    2.7781    0.0000 O   0  0  0
    6.0760    0.9801    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
  7 15  1
 15 16  2
  4 16  1
 12 17  1
 17 18  2
 17 19  1
M  CHG  4   1  -1   2   1  17   1  19  -1
M  END
> <Name>
Molecule2792

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2823

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1909

> <KregionPAH_Count>
0

> <Molecular_Weight>
258.18643

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule2793
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394   -0.5997    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  3
M  END
> <Name>
Molecule2793

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2824

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2827

> <KregionPAH_Count>
0

> <Molecular_Weight>
75.49698

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2795
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 Cl  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6486   -1.3517    0.0000 Cl  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2928    2.6973    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
  2 13  1
 13 14  2
M  END
> <Name>
Molecule2795

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2826

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3718

> <KregionPAH_Count>
0

> <Molecular_Weight>
227.04356

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2796
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.0871   -1.7275    0.0000 O   0  5  0
    3.0410   -2.3153    0.0000 N   0  3  0
    3.0274   -3.5152    0.0000 O   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  4 17  1
 12 17  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2796

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2827

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
789

> <KregionPAH_Count>
0

> <Molecular_Weight>
223.22676

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2797
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -2.5978    2.7002    0.0000 O   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  1
 16 18  2
  2 18  1
  7 18  1
M  END
> <Name>
Molecule2797

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2828

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2011

> <KregionPAH_Count>
0

> <Molecular_Weight>
242.22679

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2799
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  8 10  1
 10 11  2
 10 12  1
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule2799

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2830

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2852

> <KregionPAH_Count>
0

> <Molecular_Weight>
167.1189

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2800
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
    0.0000    3.0008    0.0000 C   0  0  0
    1.0388    3.6015    0.0000 F   0  0  0
   -1.0394    3.6005    0.0000 F   0  0  0
   -0.0006    4.2008    0.0000 F   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  4  9  1
  9 10  1
  9 11  1
  9 12  1
M  END
> <Name>
Molecule2800

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2831

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1040

> <KregionPAH_Count>
0

> <Molecular_Weight>
195.5695

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2802
  MOLSOFT 08121118112D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   10.3999   -1.2000    0.0000 O   0  0  0
   11.6999    0.7500    0.0000 O   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.6393    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 10 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
M  END
> <Name>
Molecule2802

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2833

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2084

> <KregionPAH_Count>
0

> <Molecular_Weight>
228.2848

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2805
  MOLSOFT 08121118112D

  8  9  0  0  0  0  0  0  0  0999 V2000
   -3.7900   -1.8100    0.0000 C   0  0  0
   -4.2300   -0.2500    0.0000 C   0  0  0
   -3.0900    0.8700    0.0000 O   0  0  0
   -1.5100    0.4400    0.0000 C   0  0  0
   -1.0800   -1.0700    0.0000 C   0  0  3
   -2.2400   -2.2200    0.0000 C   0  0  0
    0.0000   -2.2500    0.0000 C   0  0  0
    0.4100   -0.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  1  6  1
  5  7  1
  7  8  1
  5  8  1
M  END
> <Name>
Molecule2805

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2836

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3711

> <KregionPAH_Count>
0

> <Molecular_Weight>
114.1424

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2808
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    0.2609    1.3502    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  3  0
    3.6394    0.5997    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 O   0  5  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  5  7  1
M  CHG  2   5   1   7  -1
M  END
> <Name>
Molecule2808

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2839

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2843

> <KregionPAH_Count>
0

> <Molecular_Weight>
103.11975

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2809
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.7393    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
M  END
> <Name>
Molecule2809

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2840

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1516

> <KregionPAH_Count>
0

> <Molecular_Weight>
154.29238

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2810
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -4.9494    0.9039    0.0000 O   0  5  0
   -3.9091    1.5019    0.0000 N   0  3  0
   -3.9072    2.7019    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2907   -2.9981    0.0000 N   0  3  0
   -2.3272   -3.6028    0.0000 O   0  0  0
   -0.2489   -3.5938    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  7 12  1
 12 13  2
  4 13  1
  6 14  1
 14 15  2
 14 16  1
M  CHG  4   1  -1   2   1  14   1  16  -1
M  END
> <Name>
Molecule2810

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2842

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2320

> <KregionPAH_Count>
0

> <Molecular_Weight>
218.16564

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule2811
  MOLSOFT 08121118112D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -3.9045  -13.9614    0.0000 C   0  0  0
   -3.9041  -12.7614    0.0000 C   0  0  0
   -4.9434  -12.1615    0.0000 C   0  0  0
   -2.6046  -12.0106    0.0000 C   0  0  0
   -2.6042  -10.5098    0.0000 C   0  0  0
   -1.3047   -9.7589    0.0000 C   0  0  0
   -1.3042   -8.2581    0.0000 C   0  0  0
   -0.0047   -7.5072    0.0000 C   0  0  0
   -0.0043   -6.0064    0.0000 C   0  0  0
    1.2952   -5.2556    0.0000 C   0  0  0
    1.2956   -3.7547    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 P   0  0  0
    1.5562   -2.4033    0.0000 O   0  0  0
    2.5973   -1.5030    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8935   -3.7569    0.0000 O   0  0  0
    3.8914   -5.2577    0.0000 C   0  0  0
    5.1879   -6.0122    0.0000 C   0  0  0
    5.1828   -7.5122    0.0000 C   0  0  0
    3.8812   -8.2578    0.0000 C   0  0  0
    2.5847   -7.5034    0.0000 C   0  0  0
    2.5898   -6.0034    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
 12 21  1
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 22 27  1
M  END
> <Name>
Molecule2811

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2843

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1661

> <KregionPAH_Count>
0

> <Molecular_Weight>
390.4529

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2812
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6388   -2.1014    0.0000 O   0  0  0
    2.6000   -1.5007    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.4338    0.2503    0.0000 Br  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Br  0  0  0
    1.2732   -0.7619    0.0000 C   0  0  0
    0.4081   -0.2604    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  1
  3  8  1
  8  9  1
M  END
> <Name>
Molecule2812

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2844

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
257

> <KregionPAH_Count>
0

> <Molecular_Weight>
324.83636

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2813
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
    2.5159   -1.5300    0.0000 C   0  0  0
    2.5200   -0.3300    0.0000 C   0  0  0
    3.8000    0.4000    0.0000 C   0  0  0
    5.0500   -0.3600    0.0000 C   0  0  0
    6.3600    0.4000    0.0000 C   0  0  0
    6.3600    1.8600    0.0000 N   0  0  0
    5.0500    2.5700    0.0000 C   0  0  0
    3.8000    1.8600    0.0000 C   0  0  0
    2.5200    2.6000    0.0000 C   0  0  0
    2.5159    3.8000    0.0000 C   0  0  0
    1.2600    1.8600    0.0000 C   0  0  0
   -1.2800    1.8600    0.0000 C   0  0  0
   -2.5200    2.6000    0.0000 C   0  0  0
   -3.7800    1.8600    0.0000 C   0  0  0
   -3.7800    0.4000    0.0000 C   0  0  0
   -2.5200   -0.3300    0.0000 C   0  0  0
   -1.2800    0.4000    0.0000 C   0  0  0
    0.0000   -0.3300    0.0000 N   0  0  0
    1.2600    0.4000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  1
  9 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  1
  2 19  2
 11 19  1
M  END
> <Name>
Molecule2813

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2845

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
344

> <KregionPAH_Count>
0

> <Molecular_Weight>
246.30645

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2815
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  2
M  END
> <Name>
Molecule2815

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2847

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
332

> <KregionPAH_Count>
0

> <Molecular_Weight>
137.13598

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2816
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 P   0  0  0
    1.5548   -3.6021    0.0000 S   0  0  0
    2.5903   -4.5339    0.0000 O   0  0  0
    1.2886   -5.2810    0.0000 C   0  0  0
    1.2848   -6.4810    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -2.5955   -2.7031    0.0000 C   0  0  0
   -3.6375   -0.9049    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 12 14  2
 14 15  1
 15 16  2
 10 16  1
 15 17  1
 17 18  1
 17 19  1
M  END
> <Name>
Molecule2816

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2848

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1328

> <KregionPAH_Count>
0

> <Molecular_Weight>
304.3455

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2817
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    1.5000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    1.5000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    1.5000    0.0000 C   0  0  0
    8.8394    2.0997    0.0000 N   0  0  0
  1  2  3
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  3
M  END
> <Name>
Molecule2817

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2849

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
141

> <KregionPAH_Count>
0

> <Molecular_Weight>
108.14112

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2818
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  4  6  1
  6  7  1
  6  8  2
  8  9  1
  8 10  1
 10 11  1
 10 12  2
  3 12  1
 12 13  1
M  END
> <Name>
Molecule2818

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2850

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2014

> <KregionPAH_Count>
0

> <Molecular_Weight>
280.36311

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2820
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
  9 11  1
  6 12  1
 12 13  2
 12 14  1
M  CHG  4   9   1  11  -1  12   1  14  -1
M  END
> <Name>
Molecule2820

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2852

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3146

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.13294

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule2821
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -4.9311    0.1463    0.0000 C   0  0  0
   -3.8928    0.7478    0.0000 O   0  0  0
   -2.5914    0.0000    0.0000 C   0  0  0
   -2.5914   -1.4965    0.0000 C   0  0  0
   -1.2957   -2.2629    0.0000 C   0  0  0
    0.0000   -1.4965    0.0000 C   0  0  0
    1.2957   -2.2629    0.0000 C   0  0  0
    2.5914   -1.4965    0.0000 C   0  0  0
    2.5914    0.0000    0.0000 O   0  0  0
    1.2957    0.7482    0.0000 C   0  0  0
    1.2957    2.2447    0.0000 C   0  0  0
    0.0000    3.0112    0.0000 C   0  0  0
   -1.2957    2.2447    0.0000 C   0  0  0
   -1.2957    0.7482    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
    3.8980   -2.2352    0.0000 N   0  3  0
    4.9322   -1.6265    0.0000 O   0  0  0
    3.9084   -3.4352    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  3 14  1
 14 15  2
  6 15  1
 10 15  1
  8 16  1
 16 17  2
 16 18  1
M  CHG  2  16   1  18  -1
M  END
> <Name>
Molecule2821

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2853

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2976

> <KregionPAH_Count>
0

> <Molecular_Weight>
243.21486

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2822
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.2489    3.5938    0.0000 O   0  5  0
   -1.2907    2.9981    0.0000 N   0  3  0
   -2.3272    3.6028    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  3  0
   -1.2928   -2.6973    0.0000 O   0  5  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  4 14  1
  9 14  1
M  CHG  4   1  -1   2   1   7   1   8  -1
M  END
> <Name>
Molecule2822

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2854

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3922

> <KregionPAH_Count>
0

> <Molecular_Weight>
190.15554

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2823
  MOLSOFT 08121118112D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.6670   -7.6677    0.0000 C   0  0  0
    4.6369   -6.4681    0.0000 C   0  0  0
    5.6763   -5.8683    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    3.8983   -0.7549    0.0000 C   0  0  0
    4.9386   -0.1567    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 O   0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0
   -3.8915   -3.7585    0.0000 C   0  0  0
   -3.8863   -5.2585    0.0000 C   0  0  0
   -2.5847   -6.0040    0.0000 C   0  0  0
   -1.2883   -5.2495    0.0000 C   0  0  0
   -1.2935   -3.7495    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.1369   -6.4628    0.0000 C   0  0  0
    3.0984   -7.6622    0.0000 C   0  0  0
    2.1018   -5.8557    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  5  7  1
  8  7  1
  8  9  1
  9 10  3
  8 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
 15 23  2
 11 23  1
  4 24  1
  2 24  1
 24 25  1
 24 26  1
M  END
> <Name>
Molecule2823

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2855

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1851

> <KregionPAH_Count>
0

> <Molecular_Weight>
349.42292

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2824
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
   -5.6803   -0.5690    0.0000 C   0  0  0
   -4.6420   -1.1706    0.0000 C   0  0  0
   -4.6442   -2.3706    0.0000 C   0  0  0
   -3.3407   -0.4229    0.0000 O   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  6  5  1
  6  7  1
  7  8  1
  6  8  1
M  END
> <Name>
Molecule2824

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2856

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2034

> <KregionPAH_Count>
0

> <Molecular_Weight>
116.15827

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2825
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
M  END
> <Name>
Molecule2825

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2857

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2932

> <KregionPAH_Count>
0

> <Molecular_Weight>
126.58348

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2826
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -0.9991    2.7132    0.0000 O   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  3
   -2.3155    0.7475    0.0000 O   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    3.7889    0.0269    0.0000 O   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  2
  2 11  1
  6 11  1
M  END
> <Name>
Molecule2826

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2858

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1212

> <KregionPAH_Count>
0

> <Molecular_Weight>
154.12014

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2828
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.3146   -2.5273    0.0000 C   0  0  0
    7.1146   -2.5384    0.0000 O   0  0  0
    6.3513   -1.2462    0.0000 P   0  0  0
    6.9413   -0.2013    0.0000 S   0  0  0
    7.8812   -1.2293    0.0000 O   0  0  0
    8.4703   -0.1839    0.0000 C   0  0  0
    4.8506   -1.2602    0.0000 S   0  0  0
    4.0872    0.0320    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.0825    2.3453    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.0907   -2.3426    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  3  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
  9 18  1
 18 19  2
M  END
> <Name>
Molecule2828

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2860

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1149

> <KregionPAH_Count>
0

> <Molecular_Weight>
317.32104

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2830
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
M  END
> <Name>
Molecule2830

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2862

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
654

> <KregionPAH_Count>
0

> <Molecular_Weight>
105.13718

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2834
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    5.6440   -1.2674    0.0000 C   0  0  0
    4.6043   -0.6682    0.0000 C   0  0  0
    4.6043    0.8382    0.0000 C   0  0  0
    3.3044    1.5915    0.0000 N   0  0  0
    1.9924    0.8382    0.0000 C   0  0  0
    0.7168    1.5915    0.0000 C   0  0  0
   -0.5831    0.8382    0.0000 C   0  0  0
   -2.0045    1.2999    0.0000 N   0  0  0
   -2.8792    0.0850    0.0000 C   0  0  0
   -4.0792    0.0850    0.0000 N   0  0  0
   -2.0045   -1.1298    0.0000 N   0  0  0
   -2.3778   -2.2703    0.0000 C   0  0  0
   -0.5831   -0.6682    0.0000 C   0  0  0
    0.7168   -1.4214    0.0000 C   0  0  0
    0.7217   -2.6214    0.0000 C   0  0  0
    1.9924   -0.6682    0.0000 C   0  0  0
    3.3044   -1.4214    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  1
 11 13  1
  7 13  2
 13 14  1
 14 15  1
 14 16  2
  5 16  1
 16 17  1
  2 17  2
M  END
> <Name>
Molecule2834

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2866

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3265

> <KregionPAH_Count>
0

> <Molecular_Weight>
227.26511

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2836
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -4.2950    0.7495    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    0.6405   -3.2863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    2.9760   -1.9598    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.0464    3.5682    0.0000 N   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    4.2483    0.9031    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  1
  8 10  2
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 10 15  1
 15 16  1
 11 17  2
  5 17  1
 17 18  1
  2 18  2
M  END
> <Name>
Molecule2836

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2868

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2572

> <KregionPAH_Count>
0

> <Molecular_Weight>
241.2917

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2837
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
   -7.7659   -3.0362    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  5 19  1
 19 20  1
  9 20  1
 20 21  2
 12 21  1
 16 21  1
M  END
> <Name>
Molecule2837

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2869

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2825

> <KregionPAH_Count>
1

> <Molecular_Weight>
266.33585

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2840
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    5.4070   -7.8892    0.0000 O   0  5  0
    6.1107   -6.9172    0.0000 N   0  3  0
    7.3043   -7.0409    0.0000 O   0  0  0
    5.4984   -5.5497    0.0000 C   0  0  0
    4.0312   -5.2378    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    5.2447   -3.1359    0.0000 C   0  0  0
    6.2484   -4.2507    0.0000 S   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 F   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  4  8  1
  6  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 16 18  2
 12 18  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2840

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2872

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3871

> <KregionPAH_Count>
0

> <Molecular_Weight>
266.24828

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2843
  MOLSOFT 08121118112D

  3  2  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.3394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
M  END
> <Name>
Molecule2843

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2875

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2365

> <KregionPAH_Count>
0

> <Molecular_Weight>
46.06844

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2844
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.9122   -1.4966    0.0000 N   0  0  0
   -5.2109   -0.7445    0.0000 C   0  0  0
   -6.5125   -1.4901    0.0000 C   0  0  0
   -7.8091   -0.7359    0.0000 C   0  0  0
   -7.8042    0.7641    0.0000 C   0  0  0
   -6.5027    1.5098    0.0000 C   0  0  0
   -5.2061    0.7556    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  4 12  1
 12 13  2
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  2 19  1
 14 19  1
M  END
> <Name>
Molecule2844

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2876

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
627

> <KregionPAH_Count>
0

> <Molecular_Weight>
249.26404

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2845
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.9000    1.9500    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  2  7  1
  7  8  2
  7  9  1
M  END
> <Name>
Molecule2845

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2877

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2807

> <KregionPAH_Count>
0

> <Molecular_Weight>
132.11462

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2846
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.8264   -2.1154    0.0000 O   0  0  0
    1.6332   -2.2426    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 S   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
   -1.6332   -2.2426    0.0000 N   0  0  0
   -2.8264   -2.1154    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  3  7  1
  7  8  1
  8  9  2
M  END
> <Name>
Molecule2846

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2878

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
556

> <KregionPAH_Count>
0

> <Molecular_Weight>
148.18351

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2847
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  1
M  END
> <Name>
Molecule2847

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2879

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1257

> <KregionPAH_Count>
0

> <Molecular_Weight>
133.14573

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2851
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.6405   -3.2863    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    2.9760   -1.9598    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.0464    3.5682    0.0000 N   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    4.2483    0.9031    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 N   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  8 10  1
  5 10  1
 10 11  1
  6 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  2 17  1
 12 17  1
M  END
> <Name>
Molecule2851

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2883

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
16

> <KregionPAH_Count>
0

> <Molecular_Weight>
227.26511

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2853
  MOLSOFT 08121118112D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    0.2609    1.3502    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 C   0  0  0
    4.1608   -0.6002    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
    9.0999    1.9500    0.0000 C   0  0  0
    8.0608    1.3502    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 O   0  0  0
   11.6999    0.7500    0.0000 O   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.0393    0.5997    0.0000 C   0  0  0
   12.9999   -1.2000    0.0000 C   0  0  0
   14.0390   -0.6002    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  1
  7  8  1
  7  9  1
  7 10  1
 10 11  1
 11 12  1
 12 13  1
 12 14  1
 12 15  1
 15 16  1
 16 17  1
 17 18  1
 17 19  1
 17 20  1
M  END
> <Name>
Molecule2853

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2885

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3049

> <KregionPAH_Count>
0

> <Molecular_Weight>
290.43875

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2855
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 Cl  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
M  END
> <Name>
Molecule2855

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2887

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1503

> <KregionPAH_Count>
0

> <Molecular_Weight>
162.61558

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2856
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  1
M  END
> <Name>
Molecule2856

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2888

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1358

> <KregionPAH_Count>
0

> <Molecular_Weight>
144.21143

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2857
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
M  END
> <Name>
Molecule2857

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2889

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4165

> <KregionPAH_Count>
0

> <Molecular_Weight>
74.1216

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2858
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    5.2024   -2.6932    0.0000 N   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  3
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 S   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
    6.4990   -0.7409    0.0000 C   0  0  0
    7.5395   -1.3388    0.0000 O   0  0  0
    6.4969    0.4591    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
 11 12  2
 11 13  1
  8 14  1
 14 15  2
 14 16  1
  2 17  1
 17 18  2
 17 19  1
M  CHG  4  11   1  13  -1  14   1  16  -1
M  END
> <Name>
Molecule2858

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2890

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4221

> <KregionPAH_Count>
0

> <Molecular_Weight>
287.24926

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule2859
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -3.9579   -3.4569    0.0000 C   0  0  0
   -4.9980   -2.8585    0.0000 C   0  0  0
   -6.0362   -3.4604    0.0000 O   0  0  0
   -4.9998   -1.3577    0.0000 N   0  0  0
   -6.0400   -0.7593    0.0000 Cl  0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  9 17  1
 12 17  1
 10 18  2
  6 18  1
M  END
> <Name>
Molecule2859

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2891

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3079

> <KregionPAH_Count>
0

> <Molecular_Weight>
257.71488

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2860
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.9402  -11.1004    0.0000 C   0  0  0
    2.4298  -10.0049    0.0000 C   0  0  0
    1.5502   -8.7888    0.0000 C   0  0  0
    2.1626   -7.4186    0.0000 C   0  0  0
    1.2830   -6.2026    0.0000 O   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    3.0890   -4.7091    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 N   0  3  0
   -1.0432    3.3727    0.0000 O   0  0  0
    1.0350    3.3761    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 10 14  2
 12 15  1
 15 16  2
 15 17  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule2860

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2892

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2330

> <KregionPAH_Count>
0

> <Molecular_Weight>
239.22462

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2862
  MOLSOFT 08121118112D

 24 29  0  0  0  0  0  0  0  0999 V2000
   -5.4300    1.3600    0.0000 C   0  0  0
   -5.5200   -0.1600    0.0000 C   0  0  0
   -4.2300   -1.0100    0.0000 C   0  0  0
   -2.8500   -0.3100    0.0000 C   0  0  0
   -2.7600    1.2100    0.0000 C   0  0  0
   -4.0500    2.0400    0.0000 C   0  0  0
   -1.3800    1.9000    0.0000 C   0  0  0
   -0.1100    1.0600    0.0000 C   0  0  0
    1.2600    1.7500    0.0000 C   0  0  0
    1.3400    3.3000    0.0000 C   0  0  0
    2.7300    3.9900    0.0000 C   0  0  0
    4.0100    3.1500    0.0000 C   0  0  0
    3.9300    1.6100    0.0000 C   0  0  0
    2.5400    0.9100    0.0000 C   0  0  0
    2.4700   -0.6200    0.0000 C   0  0  0
    3.7600   -1.4600    0.0000 C   0  0  0
    3.6700   -3.0000    0.0000 C   0  0  0
    2.2900   -3.6900    0.0000 C   0  0  0
    1.0000   -2.8500    0.0000 C   0  0  0
   -0.3700   -3.5500    0.0000 C   0  0  0
   -1.6400   -2.7000    0.0000 C   0  0  0
   -1.5600   -1.1500    0.0000 C   0  0  0
   -0.2000   -0.4600    0.0000 C   0  0  0
    1.0900   -1.3100    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
  4 22  1
 22 23  1
  8 23  1
 23 24  2
 15 24  1
 19 24  1
M  END
> <Name>
Molecule2862

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
2

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2894

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2176

> <KregionPAH_Count>
0

> <Molecular_Weight>
302.36796

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
7

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2863
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 S   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    1.5608   -0.6002    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 F   0  0  0
    3.9000    1.9500    0.0000 F   0  0  0
    4.9391    1.3502    0.0000 F   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  2
  3  6  1
  6  7  1
  6  8  1
  6  9  1
M  END
> <Name>
Molecule2863

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2895

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
511

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.10362

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2865
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -2.8085    4.6299    0.0000 C   0  0  0
   -1.7667    4.0343    0.0000 C   0  0  0
   -1.7594    2.5335    0.0000 O   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  0
    3.2968    3.7367    0.0000 O   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  0
    0.8030   -0.3650    0.0000 C   0  0  0
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  1
 10 11  1
  6 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 15 20  1
 20 21  2
  4 21  1
 12 21  1
M  END
> <Name>
Molecule2865

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2897

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1678

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.32914

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2866
  MOLSOFT 08121118112D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -4.7504    2.9267    0.0000 C   0  0  0
   -3.7083    2.3318    0.0000 O   0  0  0
   -3.7000    0.8300    0.0000 C   0  0  0
   -4.9200    0.1300    0.0000 C   0  0  0
   -5.9584    0.7314    0.0000 Cl  0  0  0
   -4.9200   -1.2600    0.0000 C   0  0  0
   -3.7000   -1.9600    0.0000 C   0  0  0
   -2.4700   -1.2600    0.0000 C   0  0  0
   -1.2400   -1.9600    0.0000 O   0  0  0
    0.0000   -1.2600    0.0000 C   0  0  0
    1.2100   -1.9600    0.0000 C   0  0  0
    2.4400   -1.2600    0.0000 C   0  0  0
    3.5400   -1.8300    0.0000 O   0  0  0
    4.6600   -1.1100    0.0000 C   0  0  3
    5.7400   -1.8300    0.0000 O   0  0  0
    6.8400   -1.1100    0.0000 C   0  0  0
    6.8400    0.1300    0.0000 C   0  0  0
    4.6600    0.1300    0.0000 C   0  0  3
    2.4400    0.1300    0.0000 C   0  0  0
    1.2100    0.8300    0.0000 C   0  0  0
    1.1966    2.3318    0.0000 O   0  0  0
    0.1523    2.9230    0.0000 C   0  0  0
    0.0000    0.1300    0.0000 C   0  0  0
   -1.2400    0.8300    0.0000 C   0  0  0
   -1.2421    2.0300    0.0000 O   0  0  0
   -2.4700    0.1300    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  4  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 14 13  1
 14 15  1
 15 16  1
 16 17  2
 18 17  1
 14 18  1
 18 19  1
 12 19  2
 19 20  1
 20 21  1
 21 22  1
 20 23  2
 10 23  1
 23 24  1
 24 25  2
 24 26  1
  3 26  1
  8 26  2
M  END
> <Name>
Molecule2866

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2898

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2625

> <KregionPAH_Count>
0

> <Molecular_Weight>
372.75591

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2870
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.8969    0.4545    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    4.9395   -1.3433    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
 11 12  2
 11 13  1
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule2870

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2903

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1025

> <KregionPAH_Count>
0

> <Molecular_Weight>
181.14548

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2871
  MOLSOFT 08121118112D

 34 35  0  0  0  0  0  0  0  0999 V2000
    8.8218   -9.9205    0.0000 C   0  0  0
    7.7815  -10.5187    0.0000 N   0  0  0
    6.4833   -9.7656    0.0000 C   0  0  0
    5.4431  -10.3638    0.0000 O   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 N   0  0  0
    3.8847   -8.2572    0.0000 C   0  0  0
    2.5873   -7.5027    0.0000 C   0  0  0
    1.5458   -8.0987    0.0000 O   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    2.8509   -5.8560    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    4.9336   -3.1588    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5568   -2.4023    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    7.7794  -12.0195    0.0000 C   0  0  0
    7.7771  -13.2195    0.0000 C   0  0  0
    6.7391  -12.6177    0.0000 C   0  0  0
    9.0776  -12.7726    0.0000 C   0  0  0
    9.0755  -14.2734    0.0000 C   0  0  0
   10.3719  -15.0280    0.0000 C   0  0  0
   10.3667  -16.5280    0.0000 C   0  0  0
    9.0651  -17.2735    0.0000 C   0  0  0
    7.7687  -16.5190    0.0000 C   0  0  0
    7.7738  -15.0190    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  6 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  1
 13 15  1
 15 16  1
 15 17  1
 15 18  1
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 19 24  1
  2 25  1
 25 26  1
 25 27  1
 25 28  1
 28 29  1
 29 30  2
 30 31  1
 31 32  2
 32 33  1
 33 34  2
 29 34  1
M  END
> <Name>
Molecule2871

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2904

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
255

> <KregionPAH_Count>
0

> <Molecular_Weight>
467.64343

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2872
  MOLSOFT 08121118112D

 28 30  0  0  0  0  0  0  0  0999 V2000
    5.0077   10.3178    0.0000 C   0  0  0
    3.9640    9.7255    0.0000 C   0  0  0
    3.9520    8.2248    0.0000 N   0  0  0
    5.2443    7.4617    0.0000 C   0  0  0
    5.2333    6.2617    0.0000 C   0  0  0
    2.6467    7.4840    0.0000 C   0  0  0
    2.6346    5.9832    0.0000 C   0  0  0
    1.3293    5.2425    0.0000 C   0  0  0
    1.3173    3.7417    0.0000 C   0  0  3
    2.3518    3.1337    0.0000 C   0  0  0
    0.0120    3.0009    0.0000 N   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -4.9360   -1.3500    0.0000 Cl  0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    5.1950    1.5032    0.0000 O   0  0  0
    5.1933    2.7032    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  1
  7  8  1
  9  8  1
  9 10  1
  9 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 16 18  2
 18 19  1
 13 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  1
 24 27  1
 27 28  2
 12 28  1
 21 28  1
M  END
> <Name>
Molecule2872

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2905

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4029

> <KregionPAH_Count>
0

> <Molecular_Weight>
399.95679

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2873
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 S   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.6391   -0.6002    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  2
  3  6  1
M  END
> <Name>
Molecule2873

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2906

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
929

> <KregionPAH_Count>
0

> <Molecular_Weight>
110.13224

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2874
  MOLSOFT 08121118112D

 42 46  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    3.8911    1.5017    0.0000 N   0  0  0
    3.8890    3.0026    0.0000 N   0  0  0
    5.1872    3.7556    0.0000 C   0  0  0
    5.1872    5.2557    0.0000 C   0  0  0
    6.4863    6.0057    0.0000 C   0  0  0
    7.7853    5.2557    0.0000 C   0  0  0
    7.7853    3.7557    0.0000 C   0  0  0
    6.4863    3.0057    0.0000 C   0  0  0
    9.0850    6.0061    0.0000 C   0  0  0
    9.0874    7.5062    0.0000 C   0  0  0
   10.3876    8.2542    0.0000 C   0  0  0
   11.6855    7.5021    0.0000 C   0  0  0
   11.6831    6.0021    0.0000 C   0  0  0
   10.3829    5.2542    0.0000 C   0  0  0
   12.9880    8.2478    0.0000 N   0  0  0
   14.2855    7.4935    0.0000 N   0  0  0
   15.5879    8.2392    0.0000 C   0  0  0
   16.8859    7.4872    0.0000 C   0  0  0
   18.1861    8.2352    0.0000 C   0  0  0
   18.1885    9.7352    0.0000 C   0  0  0
   19.2286   10.3335    0.0000 O   0  0  0
   16.8906   10.4872    0.0000 C   0  0  0
   15.5904    9.7393    0.0000 C   0  0  0
   16.8899   11.9881    0.0000 C   0  0  0
   15.8508   12.5882    0.0000 O   0  0  0
   17.9291   12.5882    0.0000 O   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
    3.8926   -1.4991    0.0000 S   0  0  0
    3.8934   -2.6991    0.0000 O   0  0  0
    4.9317   -0.8987    0.0000 O   0  0  0
    4.9322   -2.0986    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 14 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
 20 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 28 29  1
 28 30  1
 30 31  2
 25 31  1
 30 32  1
 32 33  2
 32 34  1
  8 35  2
 35 36  1
 35 37  1
  5 37  1
 37 38  2
  2 38  1
  7 39  1
 39 40  2
 39 41  2
 39 42  1
M  END
> <Name>
Molecule2874

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2907

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3999

> <KregionPAH_Count>
0

> <Molecular_Weight>
583.57134

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
2

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2875
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -2.0749   -3.9789    0.0000 O   0  5  0
   -1.0542   -3.3479    0.0000 N   0  3  0
    0.0024   -3.9168    0.0000 O   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
 11 12  1
 12 13  2
  4 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 12 21  1
 16 21  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2875

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2908

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1830

> <KregionPAH_Count>
0

> <Molecular_Weight>
273.28544

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2877
  MOLSOFT 08121118112D

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 O   0  0  0
   16.8999    0.7500    0.0000 S   0  0  0
   17.9393    0.1503    0.0000 O   0  0  0
   16.8999    1.9500    0.0000 O   0  0  0
   17.9390    1.3502    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 14 16  2
 14 17  1
M  END
> <Name>
Molecule2877

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2911

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4196

> <KregionPAH_Count>
0

> <Molecular_Weight>
266.39744

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2880
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -0.0066    3.2432    0.0000 Br  0  0  0
   -1.0607    2.6698    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  4  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 14 19  1
 19 20  2
  3 20  1
 11 20  1
M  END
> <Name>
Molecule2880

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2914

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3169

> <KregionPAH_Count>
1

> <Molecular_Weight>
321.21051

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2881
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
M  END
> <Name>
Molecule2881

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2915

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2937

> <KregionPAH_Count>
0

> <Molecular_Weight>
78.49762

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2883
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -4.2950    0.7495    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    3.2328   -2.1163    0.0000 C   0  0  0
    3.2227   -3.3163    0.0000 O   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.0464    3.5682    0.0000 N   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    4.2483    0.9031    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  7 10  2
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 10 15  1
 15 16  1
 11 17  2
  5 17  1
 17 18  1
  2 18  2
M  END
> <Name>
Molecule2883

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2917

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1265

> <KregionPAH_Count>
0

> <Molecular_Weight>
243.26451

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2884
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -4.9395    1.3433    0.0000 O   0  0  0
   -3.8969   -0.4545    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  5 10  1
 10 11  2
  2 11  1
M  END
> <Name>
Molecule2884

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2918

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2472

> <KregionPAH_Count>
0

> <Molecular_Weight>
150.17779

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2889
  MOLSOFT 08121118112D

 24 29  0  0  0  0  0  0  0  0999 V2000
   -6.1700    0.7600    0.0000 C   0  0  0
   -5.3900    2.1000    0.0000 C   0  0  0
   -3.8500    2.1000    0.0000 C   0  0  0
   -3.0600    0.7600    0.0000 C   0  0  0
   -3.8500   -0.5500    0.0000 C   0  0  0
   -5.3900   -0.5500    0.0000 C   0  0  0
   -3.0600   -1.8700    0.0000 C   0  0  0
   -1.5300   -1.8700    0.0000 C   0  0  0
   -0.7600   -3.2100    0.0000 C   0  0  0
    0.7600   -3.2100    0.0000 C   0  0  0
    1.5300   -1.8700    0.0000 C   0  0  0
    3.0600   -1.8700    0.0000 C   0  0  0
    3.8500   -0.5500    0.0000 C   0  0  0
    5.3900   -0.5500    0.0000 C   0  0  0
    6.1700    0.7600    0.0000 C   0  0  0
    5.3900    2.1000    0.0000 C   0  0  0
    3.8500    2.1000    0.0000 C   0  0  0
    3.0600    0.7600    0.0000 C   0  0  0
    1.5300    0.7600    0.0000 C   0  0  0
    0.7600    2.1000    0.0000 C   0  0  0
   -0.7600    2.1000    0.0000 C   0  0  0
   -1.5300    0.7600    0.0000 C   0  0  0
   -0.7600   -0.5500    0.0000 C   0  0  0
    0.7600   -0.5500    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 18 19  1
 19 20  2
 20 21  1
 21 22  2
  4 22  1
 22 23  1
  8 23  1
 23 24  2
 11 24  1
 19 24  1
M  END
> <Name>
Molecule2889

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
2

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2923

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3520

> <KregionPAH_Count>
1

> <Molecular_Weight>
302.36796

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
6

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2890
  MOLSOFT 08121118112D

 23 28  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    1.2963    2.2453    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -5.1962    1.5000    0.0000 C   0  0  0
   -6.7442    1.2402    0.0000 C   0  0  0
   -7.4942    2.5393    0.0000 C   0  0  0
   -6.4952    3.7500    0.0000 C   0  0  0
   -6.4952    5.2500    0.0000 C   0  0  0
   -5.1962    6.0000    0.0000 C   0  0  0
   -3.8971    5.2500    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -5.1962    3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  1
 19 20  2
  6 20  1
 10 20  1
 18 21  2
 11 21  1
 14 21  1
 22  7  1
  2 22  1
 22 23  1
M  END
> <Name>
Molecule2890

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2924

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1117

> <KregionPAH_Count>
0

> <Molecular_Weight>
302.32335

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2893
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.3394    0.1503    0.0000 O   0  0  0
    1.3000    1.9500    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
M  END
> <Name>
Molecule2893

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2927

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
119

> <KregionPAH_Count>
0

> <Molecular_Weight>
60.05526

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2894
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  8 10  1
M  CHG  2   8   1  10  -1
M  END
> <Name>
Molecule2894

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2928

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2643

> <KregionPAH_Count>
0

> <Molecular_Weight>
139.1088

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2895
  MOLSOFT 08121118112D

  6  6  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.2607    0.0000 C   0  0  0
    0.0000   -1.0607    0.0000 C   0  0  3
    1.0607    0.0000    0.0000 C   0  0  0
    0.0000    1.0607    0.0000 C   0  0  0
    0.0000    2.2607    0.0000 O   0  0  0
   -1.0607    0.0000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  2  6  1
M  END
> <Name>
Molecule2895

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2929

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1748

> <KregionPAH_Count>
0

> <Molecular_Weight>
86.08924

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2897
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -4.0059    3.1443    0.0000 O   0  5  0
   -4.3418    1.9923    0.0000 N   0  3  0
   -5.5075    1.7075    0.0000 O   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
    0.3835    4.2546    0.0000 O   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -2.2146    3.5924    0.0000 O   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  2
 15 17  1
 17 18  2
 17 19  1
  4 19  1
 19 20  2
  7 20  1
 20 21  1
 10 21  1
 14 21  2
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2897

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2931

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1629

> <KregionPAH_Count>
1

> <Molecular_Weight>
277.23108

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2898
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -4.2950    0.7495    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.1918    3.8285    0.0000 N   0  0  0
    2.5849    4.8637    0.0000 O   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    4.2483    0.9031    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 11 14  1
  8 14  1
 14 15  1
  9 16  2
  5 16  1
 16 17  1
  2 17  2
M  END
> <Name>
Molecule2898

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2932

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3743

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.23794

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2900
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987   -1.5004    0.0000 N   0  0  0
   -3.9511   -0.8815    0.0000 C   0  0  0
   -4.1955    0.2933    0.0000 O   0  0  0
   -4.9530   -1.9978    0.0000 C   0  0  0
   -4.2010   -3.2957    0.0000 C   0  0  0
   -2.7343   -2.9815    0.0000 C   0  0  0
   -1.8365   -3.7777    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  2  8  1
  7  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  1
 13 14  1
  9 14  1
 14 15  2
M  END
> <Name>
Molecule2900

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2934

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3928

> <KregionPAH_Count>
0

> <Molecular_Weight>
244.07408

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2901
  MOLSOFT 08121118112D

 11 13  0  0  0  0  0  0  0  0999 V2000
   -1.7327    2.1462    0.0000 C   0  0  0
   -0.6000    1.7500    0.0000 C   0  0  0
    0.2169    2.6290    0.0000 C   0  0  0
    0.0000    0.5900    0.0000 C   0  0  3
    1.2100    0.2100    0.0000 C   0  0  0
    1.7500   -0.8100    0.0000 C   0  0  0
    0.6500   -1.2100    0.0000 C   0  0  3
   -0.1100   -2.5400    0.0000 C   0  0  0
    1.4200   -2.5400    0.0000 O   0  0  0
   -0.5500   -0.7700    0.0000 C   0  0  3
   -1.8500   -0.7400    0.0000 C   0  0  0
  1  2  1
  2  3  1
  4  2  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  7  9  1
  7 10  1
 10  2  1
 10 11  1
  4 11  1
M  END
> <Name>
Molecule2901

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2935

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3189

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.23344

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2905
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 N   0  3  0
    8.8394    0.5997    0.0000 O   0  0  0
    7.7999   -1.2000    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
M  CHG  2   7   1   9  -1
M  END
> <Name>
Molecule2905

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2940

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1158

> <KregionPAH_Count>
0

> <Molecular_Weight>
131.17291

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2910
  MOLSOFT 08121118112D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.3329   -4.6348    0.0000 C   0  0  0
   -3.3347   -3.4349    0.0000 C   0  0  0
   -2.0366   -2.6817    0.0000 O   0  0  0
   -2.0388   -1.1808    0.0000 C   0  0  0
   -3.0792   -0.5827    0.0000 O   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 O   0  0  0
    0.0000    0.8660    0.0000 C   0  0  3
    0.0032    2.3561    0.0000 C   0  0  0
   -1.0349    2.9580    0.0000 O   0  0  0
    1.3041    3.1046    0.0000 N   0  0  0
    1.3073    4.6054    0.0000 C   0  0  3
    0.0073    5.3555    0.0000 C   0  0  0
   -1.2927    4.6056    0.0000 C   0  0  0
   -2.3321    5.2053    0.0000 C   0  0  0
   -1.2928    3.4056    0.0000 C   0  0  0
    2.6081    5.3538    0.0000 C   0  0  0
    3.6463    4.7520    0.0000 O   0  0  0
    2.6113    6.8547    0.0000 N   0  0  0
    3.9122    7.6031    0.0000 C   0  0  0
    3.9154    9.1039    0.0000 C   0  0  0
    5.2163    9.8524    0.0000 C   0  0  0
    5.2189   11.0524    0.0000 C   0  0  0
    6.2544    9.2505    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  6  4  1
  6  7  1
  8  7  1
  6  8  1
  8  9  1
  9 10  2
  9 11  1
 12 11  1
 12 13  1
 13 14  1
 14 15  1
 14 16  1
 12 17  1
 17 18  2
 17 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  1
 22 24  1
M  END
> <Name>
Molecule2910

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2945

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2189

> <KregionPAH_Count>
0

> <Molecular_Weight>
342.43049

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2911
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 N   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.6332   -2.2426    0.0000 N   0  3  0
   -2.8264   -2.1154    0.0000 O   0  0  0
   -1.1470   -3.3397    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  2  6  1
  6  7  1
  7  8  2
  7  9  1
M  CHG  2   7   1   9  -1
M  END
> <Name>
Molecule2911

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2946

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3785

> <KregionPAH_Count>
0

> <Molecular_Weight>
127.10139

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2914
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 F   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
M  END
> <Name>
Molecule2914

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2949

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
269

> <KregionPAH_Count>
0

> <Molecular_Weight>
147.14904

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2917
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.4057   -5.9280    0.0000 O   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  5  9  2
M  END
> <Name>
Molecule2917

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2952

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2203

> <KregionPAH_Count>
0

> <Molecular_Weight>
122.12134

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2918
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.1470   -8.1099    0.0000 N   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  3
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    6.4838   -9.4648    0.0000 O   0  0  0
    7.5257   -7.6666    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
  2 15  1
 15 16  2
 15 17  1
M  END
> <Name>
Molecule2918

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2953

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
907

> <KregionPAH_Count>
0

> <Molecular_Weight>
237.2551

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2919
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 N   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.6060   -6.0003    0.0000 C   0  0  0
   -2.6060   -7.5003    0.0000 C   0  0  0
   -1.3070   -8.2503    0.0000 C   0  0  0
   -1.3070   -9.4503    0.0000 N   0  0  0
   -0.0080   -7.5003    0.0000 C   0  0  0
    1.0312   -8.1004    0.0000 C   0  0  0
   -0.0079   -6.0003    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  1
 15 17  2
 10 17  1
M  END
> <Name>
Molecule2919

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2954

> <Kazius>
1

> <KaziusExpAmes>
1
1

> <KaziusIndex>
594
4217

> <KregionPAH_Count>
0

> <Molecular_Weight>
225.28899

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2920
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.2529   -5.8533    0.0000 C   0  0  0
    1.2926   -5.2541    0.0000 C   0  0  0
    1.2948   -3.7533    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6337   -3.6051    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    3.8999   -0.7576    0.0000 S   0  0  0
    5.1972   -1.5121    0.0000 P   0  0  0
    5.2014   -0.3121    0.0000 S   0  0  0
    6.4998   -0.7667    0.0000 O   0  0  0
    7.5371   -1.3699    0.0000 C   0  0  0
    5.1920   -3.0129    0.0000 O   0  0  0
    4.1511   -3.6099    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  6  4  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  1
  8 12  1
 12 13  1
  6 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
M  END
> <Name>
Molecule2920

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2955

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1327

> <KregionPAH_Count>
0

> <Molecular_Weight>
320.36474

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2921
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    0.0037    2.7002    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  3  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 10 15  1
M  CHG  1   2   1
M  END
> <Name>
Molecule2921

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2956

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3809

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.25178

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2923
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.6000    2.7000    0.0000 C   0  0  0
    2.6000    1.5000    0.0000 C   0  0  0
    1.5608    2.1002    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000   -0.4500    0.0000 C   0  0  0
    4.9391    0.1498    0.0000 C   0  0  0
    5.2000    1.5000    0.0000 C   0  0  0
    6.2394    2.0997    0.0000 N   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  3
  2  6  1
  6  7  1
  6  8  1
  6  9  1
  9 10  3
M  END
> <Name>
Molecule2923

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2958

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
307

> <KregionPAH_Count>
0

> <Molecular_Weight>
136.19428

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2926
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  1
  9 11  2
  4 11  1
M  END
> <Name>
Molecule2926

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2961

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1185

> <KregionPAH_Count>
0

> <Molecular_Weight>
150.21756

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2927
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -2.5978    2.7002    0.0000 O   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
 15 16  2
 15 17  1
  2 17  1
  6 17  2
M  END
> <Name>
Molecule2927

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2962

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1481

> <KregionPAH_Count>
0

> <Molecular_Weight>
224.21152

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2929
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 S   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  3
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -2.3383   -1.3500    0.0000 S   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  2  5  1
  5  6  1
  6  7  1
  8  7  1
  8  9  1
  8 10  1
 10 11  1
 10 12  1
  5 12  1
M  END
> <Name>
Molecule2929

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2964

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
825

> <KregionPAH_Count>
0

> <Molecular_Weight>
204.39579

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2931
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  7  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule2931

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2966

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2868

> <KregionPAH_Count>
0

> <Molecular_Weight>
153.13538

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2932
  MOLSOFT 08121118112D

 40 44  0  0  0  0  0  0  0  0999 V2000
   -6.2364    0.8963    0.0000 O   0  0  0
   -5.1981    1.4978    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -2.5978    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -5.1950   -1.5032    0.0000 O   0  0  0
   -5.1928   -3.0040    0.0000 C   0  0  3
   -3.8912   -3.7496    0.0000 O   0  0  0
   -3.8860   -5.2496    0.0000 C   0  0  3
   -2.5821   -5.9928    0.0000 C   0  0  0
   -1.2861   -5.2361    0.0000 O   0  0  0
    0.0178   -5.9793    0.0000 C   0  0  3
    0.0231   -7.4794    0.0000 O   0  0  0
    1.3247   -8.2249    0.0000 C   0  0  0
    2.6211   -7.4704    0.0000 C   0  0  3
    3.6625   -8.0667    0.0000 O   0  0  0
    2.6159   -5.9704    0.0000 C   0  0  3
    3.6531   -5.3668    0.0000 O   0  0  0
    1.3143   -5.2249    0.0000 C   0  0  3
    1.3102   -4.0249    0.0000 O   0  0  0
   -5.1825   -6.0041    0.0000 C   0  0  3
   -5.1783   -7.2041    0.0000 O   0  0  0
   -6.4841   -5.2586    0.0000 C   0  0  3
   -7.5212   -5.8621    0.0000 O   0  0  0
   -6.4893   -3.7586    0.0000 C   0  0  3
   -7.5306   -3.1622    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  4  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
 15 16  2
 15 17  1
  6 17  2
 17 18  1
 18 19  2
  3 19  1
 19 20  1
 21 20  1
 21 22  1
 23 22  1
 23 24  1
 24 25  1
 26 25  1
 26 27  1
 27 28  1
 29 28  1
 29 30  1
 29 31  1
 31 32  1
 31 33  1
 26 33  1
 33 34  1
 23 35  1
 35 36  1
 35 37  1
 37 38  1
 37 39  1
 21 39  1
 39 40  1
M  END
> <Name>
Molecule2932

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2967

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
954

> <KregionPAH_Count>
0

> <Molecular_Weight>
564.49211

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2934
  MOLSOFT 08121118112D

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    7.7999    0.0000    0.0000 S   0  0  0
    9.0999    0.7500    0.0000 P   0  0  0
    9.0999   -0.4500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 O   0  0  0
   11.4393    0.5997    0.0000 C   0  0  0
    9.0999    2.2507    0.0000 S   0  0  0
   10.1388    2.8514    0.0000 C   0  0  0
    6.5030    2.2508    0.0000 C   0  0  0
    5.4649    2.8526    0.0000 O   0  0  0
    7.8039    2.9994    0.0000 O   0  0  0
    7.8069    4.5002    0.0000 C   0  0  0
    8.8470    5.0987    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  7  6  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  1
  9 13  1
 13 14  1
  7 15  1
 15 16  2
 15 17  1
 17 18  1
 18 19  1
M  END
> <Name>
Molecule2934

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2969

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2531

> <KregionPAH_Count>
0

> <Molecular_Weight>
330.35802

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2935
  MOLSOFT 08121118112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 C   0  0  3
   -2.5998    3.0012    0.0000 O   0  0  0
   -3.8995    3.7516    0.0000 C   0  0  0
   -4.9385    3.1513    0.0000 O   0  0  0
   -3.9005    5.2525    0.0000 N   0  0  0
   -5.2002    6.0029    0.0000 C   0  0  0
   -5.2034    7.5029    0.0000 C   0  0  0
   -6.5039    8.2502    0.0000 C   0  0  0
   -7.8014    7.4976    0.0000 C   0  0  0
   -7.7984    5.9976    0.0000 C   0  0  0
   -6.4978    5.2502    0.0000 C   0  0  0
   -1.2741    2.2658    0.0000 C   0  0  0
   -0.2350    2.8661    0.0000 C   0  0  0
   -3.8982    0.7496    0.0000 C   0  0  0
   -3.8978   -0.7504    0.0000 C   0  0  0
   -5.1966   -1.5008    0.0000 C   0  0  0
   -6.4958   -0.7512    0.0000 C   0  0  0
   -6.4963    0.7488    0.0000 C   0  0  0
   -5.1975    1.4992    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  9  5  1
  9 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 14 19  1
  9 20  1
 20 21  3
  9 22  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 22 27  1
M  END
> <Name>
Molecule2935

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2970

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2704

> <KregionPAH_Count>
0

> <Molecular_Weight>
361.47668

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2937
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.6003   -1.4978    0.0000 C   0  0  0
   -3.6387   -0.8963    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0031   -3.0008    0.0000 N   0  0  0
    1.3039   -3.7494    0.0000 C   0  0  0
    2.3421   -3.1476    0.0000 O   0  0  0
    1.3070   -5.2502    0.0000 C   0  0  0
    2.3471   -5.8487    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  7 10  2
  3 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  1
M  END
> <Name>
Molecule2937

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2972

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3123

> <KregionPAH_Count>
0

> <Molecular_Weight>
225.71454

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2939
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -4.7428    1.4191    0.0000 N   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 N   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  7 12  1
 12 13  1
  5 13  1
 13 14  2
  2 14  1
M  END
> <Name>
Molecule2939

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2974

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3893

> <KregionPAH_Count>
0

> <Molecular_Weight>
184.19731

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2941
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -5.2030    4.9560    0.0000 O   0  0  0
   -5.2049    3.7560    0.0000 C   0  0  0
   -3.9067    3.0027    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 N   0  0  0
   -5.2118    0.7566    0.0000 C   0  0  0
   -6.5090    1.5113    0.0000 C   0  0  0
   -7.5506    0.9154    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  4  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 11 16  1
 16 17  2
  8 17  1
M  END
> <Name>
Molecule2941

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2976

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3629

> <KregionPAH_Count>
0

> <Molecular_Weight>
231.29027

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2942
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.8915   -3.7585    0.0000 C   0  0  0
    3.8864   -5.2585    0.0000 C   0  0  0
    2.5847   -6.0040    0.0000 C   0  0  0
    1.2883   -5.2495    0.0000 C   0  0  0
    1.2935   -3.7495    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  2  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
M  END
> <Name>
Molecule2942

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2977

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2575

> <KregionPAH_Count>
0

> <Molecular_Weight>
182.2179

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2943
  MOLSOFT 08121118112D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.0413    2.9885    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    0.8030    2.5185    0.0000 C   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0
   -1.4997    2.3811    0.0000 O   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3
    0.8030   -0.3650    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -5.2209   -2.4390    0.0000 O   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3
   -1.6930    0.8167    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    4.5625    0.3285    0.0000 C   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    3.3384    1.3372    0.0000 O   0  0  0
    4.5993    3.2532    0.0000 C   0  0  0
    4.5927    4.4532    0.0000 O   0  0  0
    5.9034    2.5103    0.0000 C   0  0  0
    6.9395    3.1157    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  6  4  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 12 14  1
 14 15  2
 16 15  1
  6 16  1
 16 10  1
 16 17  1
  7 18  1
  2 18  1
 18 19  1
 19 20  1
 21 20  1
  2 21  1
 21 22  1
 21 23  1
 23 24  2
 23 25  1
 25 26  1
M  END
> <Name>
Molecule2943

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
257

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2978

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
358.42813

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2945
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
M  END
> <Name>
Molecule2945

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2980

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3833

> <KregionPAH_Count>
0

> <Molecular_Weight>
76.05136

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2946
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 O   0  0  0
   10.1394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
M  END
> <Name>
Molecule2946

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2981

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3129

> <KregionPAH_Count>
0

> <Molecular_Weight>
134.17356

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2947
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -4.7428   -1.1993    0.0000 N   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
 12 13  1
  5 13  1
 13 14  2
  2 14  1
M  END
> <Name>
Molecule2947

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2982

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3200

> <KregionPAH_Count>
0

> <Molecular_Weight>
183.20926

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2952
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
M  END
> <Name>
Molecule2952

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2987

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1026

> <KregionPAH_Count>
0

> <Molecular_Weight>
89.09318

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2953
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.0907   -2.3426    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    4.0872    0.0382    0.0000 N   0  0  0
    4.6738    1.0851    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 S   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  3  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  2 12  1
  7 12  1
M  END
> <Name>
Molecule2953

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2988

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4193

> <KregionPAH_Count>
0

> <Molecular_Weight>
179.24216

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2954
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -4.5563    2.3639    0.0000 O   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 11 16  1
 16 17  2
 17 18  1
 18 19  2
  6 19  1
 10 19  1
M  END
> <Name>
Molecule2954

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
2

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2989

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
388

> <KregionPAH_Count>
0

> <Molecular_Weight>
244.28728

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2959
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -2.3383   -1.3500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  2  8  1
M  END
> <Name>
Molecule2959

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2994

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
521

> <KregionPAH_Count>
0

> <Molecular_Weight>
114.18876

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2960
  MOLSOFT 08121118112D

 22 27  0  0  0  0  0  0  0  0999 V2000
    1.8032   -3.1233    0.0000 C   0  0  0
    2.4133   -1.7530    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -5.1962    1.5000    0.0000 C   0  0  0
   -6.4952    0.7500    0.0000 C   0  0  0
   -6.4952   -0.7500    0.0000 C   0  0  0
   -5.1961   -1.5000    0.0000 C   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.4411   -3.0839    0.0000 C   0  0  0
   -1.1006   -3.7570    0.0000 C   0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 10 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
  1 19  1
 19 20  2
  3 20  1
 20 21  1
 16 21  1
 21 22  2
  5 22  1
  9 22  1
M  END
> <Name>
Molecule2960

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
2

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2995

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
618

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.33067

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
5

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2961
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.3730    5.8348    0.0000 C   0  0  0
    1.3293    5.2425    0.0000 C   0  0  0
    1.3173    3.7417    0.0000 C   0  0  0
    0.0120    3.0009    0.0000 C   0  0  0
   -1.0226    3.6090    0.0000 O   0  0  0
    0.0000    1.5002    0.0000 C   0  0  3
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  6  4  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 11 13  2
  7 13  1
 13 14  1
 14 15  2
 14 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  2
 20 21  1
 21 22  2
  6 22  1
 16 22  1
M  END
> <Name>
Molecule2961

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2996

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1250

> <KregionPAH_Count>
0

> <Molecular_Weight>
296.31723

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2962
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  4  2  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  9  7  1
  9 10  1
  9 11  1
  4 11  1
M  END
> <Name>
Molecule2962

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2997

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1101

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.23344

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2963
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  1
  9 10  2
M  END
> <Name>
Molecule2963

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2998

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1122

> <KregionPAH_Count>
0

> <Molecular_Weight>
142.19556

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2964
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.9616   -2.2794    0.0000 C   0  0  0
    6.3513   -1.2462    0.0000 O   0  0  0
    4.8506   -1.2602    0.0000 C   0  0  0
    4.2606   -2.3052    0.0000 O   0  0  0
    4.0872    0.0320    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.6187   -1.4919    0.0000 S   0  0  0
   -3.6267   -2.9927    0.0000 C   0  0  0
   -4.9282   -3.7385    0.0000 C   0  0  0
   -4.9331   -5.2385    0.0000 C   0  0  0
   -3.6365   -5.9928    0.0000 C   0  0  0
   -2.3350   -5.2470    0.0000 C   0  0  0
   -2.3301   -3.7470    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 11 19  1
 19 20  2
  8 20  1
 20 21  1
  6 21  2
M  END
> <Name>
Molecule2964

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2999

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1906

> <KregionPAH_Count>
0

> <Molecular_Weight>
299.34762

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2965
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 Br  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  7 10  1
 10 11  2
  4 11  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2965

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3000

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4154

> <KregionPAH_Count>
0

> <Molecular_Weight>
216.03203

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2967
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 F   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -5.2024    2.6932    0.0000 O   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8007    1.4864    0.0000 C   0  0  0
   -9.0971    0.7319    0.0000 C   0  0  0
   -9.0919   -0.7681    0.0000 C   0  0  0
   -7.7903   -1.5136    0.0000 C   0  0  0
   -6.4939   -0.7591    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
  5 16  1
 16 17  2
  2 17  1
M  END
> <Name>
Molecule2967

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3002

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
814

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.24564

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2968
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.3299   -5.2503    0.0000 O   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    5.3028   -4.5970    0.0000 O   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  6 14  1
  9 14  1
M  END
> <Name>
Molecule2968

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3003

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
130

> <KregionPAH_Count>
0

> <Molecular_Weight>
189.21054

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2969
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -2.3272    3.6028    0.0000 O   0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  3 12  1
  7 12  1
M  END
> <Name>
Molecule2969

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3004

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1440

> <KregionPAH_Count>
0

> <Molecular_Weight>
159.18456

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2970
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    3.9000    1.9500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  6  8  1
  8  9  2
M  END
> <Name>
Molecule2970

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3005

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1666

> <KregionPAH_Count>
0

> <Molecular_Weight>
130.1451

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2971
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.0907   -2.3426    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -0.9971    3.0138    0.0000 N   0  0  0
   -2.0337    3.6184    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  6  9  2
  9 10  1
 10 11  2
 11 12  1
  2 12  1
  5 12  2
M  END
> <Name>
Molecule2971

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3006

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3622

> <KregionPAH_Count>
0

> <Molecular_Weight>
165.15267

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2972
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.0907   -2.3426    0.0000 O   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 O   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.0825    2.3453    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
M  END
> <Name>
Molecule2972

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3007

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1812

> <KregionPAH_Count>
0

> <Molecular_Weight>
148.11556

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2973
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -9.0983    3.7436    0.0000 C   0  0  0
  -10.1375    4.3435    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 13 16  1
 16 17  3
  7 18  1
 18 19  2
  4 19  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2973

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3008

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
308

> <KregionPAH_Count>
0

> <Molecular_Weight>
250.2521

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2976
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.5030   -2.5190    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -2.5030    2.7388    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    5.0387    1.5727    0.0000 N   0  3  0
    6.0772    0.9715    0.0000 O   0  0  0
    5.0406    2.7727    0.0000 O   0  5  0
   -5.0029    1.5722    0.0000 N   0  3  0
   -6.0412    0.9705    0.0000 O   0  0  0
   -5.0053    2.7722    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  1
  2 15  1
  7 15  2
 10 16  1
 16 17  2
 16 18  1
  4 19  1
 19 20  2
 19 21  1
M  CHG  4  16   1  18  -1  19   1  21  -1
M  END
> <Name>
Molecule2976

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3011

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2395

> <KregionPAH_Count>
0

> <Molecular_Weight>
285.25483

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule2978
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -6.2352    0.9050    0.0000 O   0  5  0
   -5.1950    1.5032    0.0000 N   0  3  0
   -5.1933    2.7032    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
 15 16  1
  7 16  1
 16 17  2
  4 17  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2978

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3013

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3191

> <KregionPAH_Count>
0

> <Molecular_Weight>
223.22676

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2979
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 S   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.3393    1.3497    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  3
M  END
> <Name>
Molecule2979

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3014

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
547

> <KregionPAH_Count>
0

> <Molecular_Weight>
203.30178

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2980
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
    5.0100    1.9500    0.0000 C   0  0  0
    3.7200    2.7000    0.0000 C   0  0  0
    2.4200    1.9500    0.0000 C   0  0  0
    2.4600    0.4200    0.0000 C   0  0  0
    3.7000   -0.2700    0.0000 C   0  0  0
    5.0100    0.4400    0.0000 C   0  0  0
    3.7000   -1.6800    0.0000 C   0  0  0
    2.4600   -2.3800    0.0000 C   0  0  0
    1.2300   -1.6800    0.0000 C   0  0  0
    0.0000   -2.3800    0.0000 N   0  0  0
   -1.2300   -1.6800    0.0000 C   0  0  0
   -2.4600   -2.3800    0.0000 C   0  0  0
   -3.7000   -1.6800    0.0000 C   0  0  0
   -3.7000   -0.2700    0.0000 C   0  0  0
   -5.0400    0.4600    0.0000 C   0  0  0
   -5.0100    1.9700    0.0000 C   0  0  0
   -3.7200    2.7000    0.0000 C   0  0  0
   -2.4200    1.9300    0.0000 C   0  0  0
   -2.4600    0.4200    0.0000 C   0  0  0
   -1.2300   -0.2700    0.0000 C   0  0  0
    1.2300   -0.2700    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 14 19  1
 19 20  2
 11 20  1
 20 21  1
  4 21  1
  9 21  2
M  END
> <Name>
Molecule2980

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3015

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3277

> <KregionPAH_Count>
0

> <Molecular_Weight>
267.32392

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2981
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
M  END
> <Name>
Molecule2981

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3016

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3625

> <KregionPAH_Count>
0

> <Molecular_Weight>
73.13683

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2982
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    1.8686   -5.6530    0.0000 O   0  5  0
    2.5970   -4.6993    0.0000 N   0  3  0
    3.7871   -4.8537    0.0000 O   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  0
   -3.6811    0.3133    0.0000 C   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
   -1.1637   -3.7578    0.0000 N   0  3  0
   -1.0335   -4.9508    0.0000 O   0  0  0
   -2.2621   -3.2745    0.0000 O   0  5  0
    1.1095   -0.5221    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
 17 18  2
  4 18  1
 18 19  1
 19 20  2
 19 21  1
 17 22  1
  6 22  1
 10 22  2
M  CHG  4   1  -1   2   1  19   1  21  -1
M  END
> <Name>
Molecule2982

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3017

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
278

> <KregionPAH_Count>
0

> <Molecular_Weight>
292.24571

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule2983
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  3
    4.6369   -6.4681    0.0000 C   0  0  0
    3.1369   -6.4628    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
 10  1  1
 10 11  1
 11 12  1
 10 12  1
M  END
> <Name>
Molecule2983

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3018

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3136

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.20108

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2987
  MOLSOFT 08121118112D

 25 26  0  0  0  0  0  0  0  0999 V2000
    8.8218   -9.9205    0.0000 C   0  0  0
    7.7815  -10.5187    0.0000 C   0  0  0
    7.7798  -11.7187    0.0000 O   0  0  0
    6.4833   -9.7656    0.0000 O   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    4.1470   -8.1099    0.0000 O   0  0  0
    5.1894   -6.0109    0.0000 N   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -2.5951   -3.0039    0.0000 N   0  0  0
   -3.8915   -3.7585    0.0000 C   0  0  0
   -3.8863   -5.2585    0.0000 C   0  0  0
   -2.5847   -6.0040    0.0000 C   0  0  0
   -1.2883   -5.2495    0.0000 C   0  0  0
   -1.2935   -3.7495    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  1
 23 24  1
 19 24  1
 17 25  2
 13 25  1
M  END
> <Name>
Molecule2987

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3022

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2035

> <KregionPAH_Count>
0

> <Molecular_Weight>
348.43661

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2988
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -0.2116   -4.0497    0.0000 O   0  5  0
   -1.2534   -3.4542    0.0000 N   0  3  0
   -2.2898   -4.0591    0.0000 O   0  0  0
   -1.2594   -1.9530    0.0000 C   0  0  0
   -2.5371   -1.2229    0.0000 C   0  0  0
   -2.5371    0.2373    0.0000 C   0  0  0
   -1.2594    0.9674    0.0000 C   0  0  0
   -0.9674    2.4458    0.0000 C   0  0  0
    0.8944    2.4276    0.0000 C   0  0  0
    1.2777    0.9674    0.0000 C   0  0  0
    2.5553    0.2373    0.0000 C   0  0  0
    2.5553   -1.2229    0.0000 C   0  0  0
    1.2777   -1.9530    0.0000 C   0  0  0
    0.0000   -1.2229    0.0000 C   0  0  0
    0.0000    0.2373    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  4 14  1
 14 15  2
  7 15  1
 10 15  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2988

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3023

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2225

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.18948

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2989
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 Cl  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
M  END
> <Name>
Molecule2989

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3024

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4031

> <KregionPAH_Count>
0

> <Molecular_Weight>
127.57154

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2990
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
    5.0501   -0.8419    0.0000 N   0  0  0
    4.0197   -1.4569    0.0000 C   0  0  3
    3.2676   -2.7548    0.0000 C   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  3
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  4  3  1
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
M  END
> <Name>
Molecule2990

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
7

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3025

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
133.19034

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2991
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
    5.1349    0.5249    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  2
  6 19  1
 10 19  1
M  END
> <Name>
Molecule2991

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3026

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1719

> <KregionPAH_Count>
0

> <Molecular_Weight>
242.31446

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2992
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 Cl  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
M  END
> <Name>
Molecule2992

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3027

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
518

> <KregionPAH_Count>
0

> <Molecular_Weight>
126.58348

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2994
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  8 11  1
 11 12  2
 11 13  1
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule2994

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3029

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
477

> <KregionPAH_Count>
0

> <Molecular_Weight>
182.13354

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2996
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -1.7877   -7.0473    0.0000 C   0  0  0
   -1.7750   -5.8473    0.0000 N   0  0  0
   -2.8080   -5.2367    0.0000 C   0  0  0
   -0.4678   -5.1099    0.0000 C   0  0  0
   -0.4519   -3.6092    0.0000 C   0  0  0
    0.8553   -2.8717    0.0000 C   0  0  0
    0.8711   -1.3689    0.0000 C   0  0  0
    2.2245   -0.7311    0.0000 C   0  0  0
    3.3446   -1.7734    0.0000 C   0  0  0
    4.7913   -1.3067    0.0000 C   0  0  0
    5.1180    0.0933    0.0000 C   0  0  0
    4.0135    1.1200    0.0000 C   0  0  0
    2.5823    0.7000    0.0000 C   0  0  0
    1.6490    1.9290    0.0000 C   0  0  0
    0.1244    1.9290    0.0000 O   0  0  0
   -0.7934    0.7623    0.0000 C   0  0  0
   -2.2245    1.1978    0.0000 C   0  0  0
   -3.3290    0.1556    0.0000 C   0  0  0
   -3.0179   -1.2445    0.0000 C   0  0  0
   -1.5712   -1.7423    0.0000 C   0  0  0
   -0.4667   -0.7156    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  7 21  1
 16 21  1
M  END
> <Name>
Molecule2996

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
133

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3031

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
279.37614

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3000
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 10 12  1
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule3000

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3035

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2779

> <KregionPAH_Count>
0

> <Molecular_Weight>
167.16196

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3001
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
M  END
> <Name>
Molecule3001

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3036

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1943

> <KregionPAH_Count>
0

> <Molecular_Weight>
57.09438

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3003
  MOLSOFT 08121118112D

 25 29  0  0  0  0  0  0  0  0999 V2000
    0.3014   -6.6857    0.0000 C   0  0  0
   -0.7426   -6.0940    0.0000 O   0  0  0
   -0.7554   -4.5938    0.0000 C   0  0  0
    0.5308   -3.8179    0.0000 C   0  0  0
    0.5308   -2.3275    0.0000 C   0  0  0
    1.8375   -1.5721    0.0000 C   0  0  0
    1.8375    0.0000    0.0000 C   0  0  3
    3.1442    0.6533    0.0000 N   0  0  0
    4.1650    0.0225    0.0000 C   0  0  0
    3.1442    2.1642    0.0000 C   0  0  0
    1.8375    2.9400    0.0000 C   0  0  0
    0.5308    2.1642    0.0000 C   0  0  0
   -0.7554    2.9400    0.0000 C   0  0  0
   -2.0621    2.1642    0.0000 C   0  0  0
   -3.5117    2.6133    0.0000 O   0  0  0
   -4.3079    1.4700    0.0000 C   0  0  0
   -3.5117    0.2042    0.0000 O   0  0  0
   -2.0621    0.6533    0.0000 C   0  0  0
   -0.7554    0.0000    0.0000 C   0  0  0
    0.5308    0.6533    0.0000 C   0  0  0
   -0.7554   -1.5721    0.0000 C   0  0  0
   -2.0621   -2.3275    0.0000 C   0  0  0
   -2.0621   -3.8179    0.0000 C   0  0  0
   -3.3719   -4.5508    0.0000 O   0  0  0
   -4.4033   -3.9374    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  8 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 14 18  2
 18 19  1
 19 20  2
  7 20  1
 12 20  1
 19 21  1
  5 21  2
 21 22  1
 22 23  2
  3 23  1
 23 24  1
 24 25  1
M  END
> <Name>
Molecule3003

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3038

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1275

> <KregionPAH_Count>
0

> <Molecular_Weight>
339.38503

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3004
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 N   0  3  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  2  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
M  CHG  1   2   1
M  END
> <Name>
Molecule3004

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3039

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2845

> <KregionPAH_Count>
0

> <Molecular_Weight>
172.24625

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3005
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
M  END
> <Name>
Molecule3005

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3040

> <Kazius>
1

> <KaziusExpAmes>
1
1

> <KaziusIndex>
1102
3411

> <KregionPAH_Count>
0

> <Molecular_Weight>
145.15798

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3006
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.6000   -1.2000    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
    3.9000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  2  5  1
  5  6  2
  5  7  1
M  END
> <Name>
Molecule3006

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3041

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
479

> <KregionPAH_Count>
0

> <Molecular_Weight>
102.09194

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3007
  MOLSOFT 08121118112D

 22 27  0  0  0  0  0  0  0  0999 V2000
    1.8032   -3.1233    0.0000 C   0  0  0
    2.4133   -1.7530    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.5981    1.5000    0.0000 C   0  0  0
    2.5981    3.0000    0.0000 C   0  0  0
    1.2990    3.7500    0.0000 C   0  0  0
    1.2990    5.2500    0.0000 C   0  0  0
    0.0000    6.0000    0.0000 C   0  0  0
   -1.2991    5.2500    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5085   -1.7165    0.0000 C   0  0  0
   -2.3518   -3.2083    0.0000 C   0  0  0
   -0.9815   -3.8184    0.0000 C   0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
  1 19  1
 19 20  2
  3 20  1
 15 20  1
 14 21  1
  4 21  1
 21 22  2
  7 22  1
 11 22  1
M  END
> <Name>
Molecule3007

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3042

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2483

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.33067

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3008
  MOLSOFT 08121118112D

 17 20  0  0  0  0  0  0  0  0999 V2000
   -4.1271    1.7806    0.0000 Cl  0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 15 16  1
  5 16  1
 16 17  2
  8 17  1
 12 17  1
M  END
> <Name>
Molecule3008

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3043

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3253

> <KregionPAH_Count>
1

> <Molecular_Weight>
236.69565

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3010
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    1.2956   -3.7547    0.0000 C   0  0  0
    1.2952   -4.9547    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 12 14  2
  8 14  1
M  END
> <Name>
Molecule3010

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3045

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3674

> <KregionPAH_Count>
0

> <Molecular_Weight>
191.26947

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3012
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  3
   -5.1935   -0.0047    0.0000 O   0  0  0
   -5.1962   -1.5000    0.0000 C   0  0  3
   -5.1961   -3.0000    0.0000 C   0  0  3
   -6.2354   -3.6000    0.0000 O   0  0  0
   -3.8971   -3.7500    0.0000 C   0  0  3
   -3.8971   -4.9500    0.0000 O   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  9  8  1
  9 10  1
 11 10  1
  9 11  1
 11 12  1
 12 13  1
 12 14  1
 14 15  1
 14 16  1
  8 16  1
 16 17  2
 17 18  1
 18 19  2
  2 19  1
  7 19  1
M  END
> <Name>
Molecule3012

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3047

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2303

> <KregionPAH_Count>
0

> <Molecular_Weight>
256.29644

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3013
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -6.0802   -1.6113    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  7 16  1
 11 16  1
  8 17  2
 17 18  1
  5 18  1
 18 19  2
  2 19  1
M  END
> <Name>
Molecule3013

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3048

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3788

> <KregionPAH_Count>
1

> <Molecular_Weight>
242.31445

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3014
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  1
  9 11  2
  4 11  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3014

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3049

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1207

> <KregionPAH_Count>
0

> <Molecular_Weight>
191.99952

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3017
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.6772    1.0770    0.0000 O   0  5  0
    4.0872    0.0320    0.0000 N   0  3  0
    4.6976   -1.0012    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
   -3.6187   -1.4919    0.0000 N   0  0  0
   -3.6267   -2.9927    0.0000 C   0  0  0
   -4.9300   -3.7369    0.0000 C   0  0  0
   -4.9364   -4.9369    0.0000 Cl  0  0  0
   -4.9162   -0.7376    0.0000 C   0  0  0
   -6.2186   -1.4833    0.0000 C   0  0  0
   -7.2561   -0.8802    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
  4 12  2
  9 13  1
 13 14  1
 14 15  1
 15 16  1
 13 17  1
 17 18  1
 18 19  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3017

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3052

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
631

> <KregionPAH_Count>
0

> <Molecular_Weight>
303.14127

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
2

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3019
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    6.3495    0.0668    0.0000 C   0  0  0
    5.5976    1.3869    0.0000 C   0  0  0
    4.0937    1.3869    0.0000 C   0  0  0
    3.3418    0.0668    0.0000 C   0  0  0
    4.0937   -1.2198    0.0000 C   0  0  0
    5.5976   -1.2198    0.0000 C   0  0  0
    3.3418   -2.5064    0.0000 C   0  0  0
    1.8547   -2.5064    0.0000 C   0  0  0
    1.0861   -1.2198    0.0000 C   0  0  0
   -0.4010   -1.2198    0.0000 C   0  0  0
   -1.1529    0.0668    0.0000 C   0  0  0
   -2.6567    0.0668    0.0000 C   0  0  0
   -3.4087    1.3869    0.0000 C   0  0  0
   -2.6567    2.6735    0.0000 C   0  0  0
   -3.4087    3.9768    0.0000 C   0  0  0
   -2.6567    5.2634    0.0000 C   0  0  0
   -1.1529    5.2634    0.0000 C   0  0  0
   -0.4010    3.9768    0.0000 C   0  0  0
   -1.1529    2.6735    0.0000 C   0  0  0
   -0.4010    1.3869    0.0000 C   0  0  0
    1.0861    1.3869    0.0000 N   0  0  0
    1.8547    0.0668    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 14 19  1
 19 20  2
 11 20  1
 20 21  1
 21 22  2
  4 22  1
  9 22  1
M  END
> <Name>
Molecule3019

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3054

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1988

> <KregionPAH_Count>
0

> <Molecular_Weight>
279.33462

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
3

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3020
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.1111   -6.1904    0.0000 O   0  0  0
    2.3840   -5.0218    0.0000 C   0  0  3
    1.4028   -3.8873    0.0000 C   0  0  3
    0.2065   -3.9814    0.0000 O   0  0  0
    2.1852   -2.6281    0.0000 C   0  0  3
    3.6393   -2.9446    0.0000 O   0  0  0
    3.7662   -4.4393    0.0000 C   0  0  3
    5.0501   -5.2115    0.0000 C   0  0  0
    6.3636   -4.4853    0.0000 O   0  0  0
    7.6497   -5.2589    0.0000 P   0  0  0
    8.6999   -4.6783    0.0000 O   0  0  0
    7.6278   -6.4587    0.0000 O   0  0  0
    8.6777   -5.8779    0.0000 O   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -0.9991    2.7132    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  5  6  1
  7  6  1
  2  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 10 13  1
  5 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  1
 18 19  1
 18 20  2
 20 21  1
 21 22  2
 22 23  1
 14 23  1
 17 23  2
M  END
> <Name>
Molecule3020

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3055

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4262

> <KregionPAH_Count>
0

> <Molecular_Weight>
348.20598

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3021
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 P   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
    4.9391    1.3502    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 F   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  5  7  1
  5  8  1
M  END
> <Name>
Molecule3021

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3056

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2773

> <KregionPAH_Count>
0

> <Molecular_Weight>
140.09316

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3022
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  5  0
    1.3000    0.7500    0.0000 N   0  3  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3022

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3057

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
982

> <KregionPAH_Count>
0

> <Molecular_Weight>
95.48508

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3023
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -2.3778    2.4403    0.0000 C   0  0  0
   -2.0045    1.2999    0.0000 N   0  0  0
   -2.8792    0.0850    0.0000 C   0  0  0
   -4.0792    0.0850    0.0000 N   0  0  0
   -2.0045   -1.1298    0.0000 N   0  0  0
   -0.5831   -0.6682    0.0000 C   0  0  0
    0.7168   -1.4214    0.0000 N   0  0  0
    1.9924   -0.6682    0.0000 C   0  0  0
    3.3044   -1.4214    0.0000 C   0  0  0
    4.6043   -0.6682    0.0000 C   0  0  0
    4.6043    0.8382    0.0000 C   0  0  0
    3.3044    1.5915    0.0000 C   0  0  0
    1.9924    0.8382    0.0000 C   0  0  0
    0.7168    1.5915    0.0000 C   0  0  0
   -0.5831    0.8382    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
  2 15  1
  6 15  1
M  END
> <Name>
Molecule3023

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3058

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
125

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.2239

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3024
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    8.8387   -0.8872    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
  7 13  1
 13 14  1
M  END
> <Name>
Molecule3024

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3059

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3700

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.27012

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3026
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -1.0666   -3.0480    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 10 19  1
 14 19  1
M  END
> <Name>
Molecule3026

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3061

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
95

> <KregionPAH_Count>
0

> <Molecular_Weight>
242.31446

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3027
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 Cl  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Br  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  3  9  1
M  END
> <Name>
Molecule3027

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3062

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1262

> <KregionPAH_Count>
0

> <Molecular_Weight>
205.47954

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3028
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Br  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  3  4  1
M  END
> <Name>
Molecule3028

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3063

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2380

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.86116

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3029
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 Cl  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
M  END
> <Name>
Molecule3029

> <AcidHalide_Count>
1

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3064

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3716

> <KregionPAH_Count>
0

> <Molecular_Weight>
140.567

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3030
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    5.1877   -7.2109    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
M  END
> <Name>
Molecule3030

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3065

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
523

> <KregionPAH_Count>
0

> <Molecular_Weight>
193.24229

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3033
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 Cl  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394   -0.5997    0.0000 N   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  3
M  END
> <Name>
Molecule3033

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3068

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
183

> <KregionPAH_Count>
0

> <Molecular_Weight>
109.94204

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3036
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 O   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 O   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 O   0  3  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.9086   -1.5029    0.0000 C   0  0  0
   -5.2125   -0.7617    0.0000 C   0  0  0
   -6.5065   -1.5203    0.0000 C   0  0  0
   -7.5498   -0.9273    0.0000 O   0  0  0
   -6.4965   -3.0203    0.0000 C   0  0  0
   -7.5317   -3.6272    0.0000 O   0  0  0
   -5.1925   -3.7616    0.0000 C   0  0  0
   -5.1845   -4.9616    0.0000 O   0  0  0
   -3.8985   -3.0029    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  2
  4 11  1
 11 12  1
 12 13  2
  2 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 16 18  2
 18 19  1
 18 20  1
 20 21  1
 20 22  2
 14 22  1
M  CHG  1  12   1
M  END
> <Name>
Molecule3036

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3071

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4270

> <KregionPAH_Count>
0

> <Molecular_Weight>
303.24363

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3038
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  3
    4.6369   -6.4681    0.0000 C   0  0  0
    3.1369   -6.4628    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -3.6375   -0.9049    0.0000 O   0  0  0
   -2.5951   -3.0039    0.0000 O   0  0  0
   -3.8933   -3.7570    0.0000 C   0  0  0
   -3.8912   -5.2578    0.0000 C   0  0  3
   -4.6369   -6.4681    0.0000 C   0  0  0
   -3.1369   -6.4628    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  5  7  1
  2  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 12 14  1
 14 15  2
 14 16  1
 16 17  1
 18 17  1
 18 19  1
 19 20  1
 18 20  1
M  END
> <Name>
Molecule3038

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3073

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1926

> <KregionPAH_Count>
0

> <Molecular_Weight>
278.25736

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
2

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3042
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  7  9  2
  2  9  1
  9 10  1
M  END
> <Name>
Molecule3042

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3077

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3432

> <KregionPAH_Count>
0

> <Molecular_Weight>
215.89208

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3044
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 P   0  0  0
    3.9000    1.9500    0.0000 S   0  0  0
    2.5761    1.5169    0.0000 O   0  0  0
    2.5773    3.0177    0.0000 C   0  0  0
    1.5389    3.6192    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 S   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 S   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  4  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
M  END
> <Name>
Molecule3044

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3079

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1331

> <KregionPAH_Count>
0

> <Molecular_Weight>
260.37744

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3045
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 C   0  0  0
    1.5608   -0.6002    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
    5.2000   -1.2000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  1
  3  6  1
  6  7  1
  7  8  2
  7  9  1
M  END
> <Name>
Molecule3045

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3080

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1491

> <KregionPAH_Count>
0

> <Molecular_Weight>
130.18485

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3047
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -3.9014    3.7484    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -1.3027    3.7529    0.0000 C   0  0  0
   -0.0012    3.0071    0.0000 C   0  0  0
    1.2954    3.7612    0.0000 C   0  0  0
    1.2906    5.2612    0.0000 C   0  0  0
   -0.0108    6.0071    0.0000 C   0  0  0
   -1.3074    5.2530    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  4  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
M  END
> <Name>
Molecule3047

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3082

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3577

> <KregionPAH_Count>
0

> <Molecular_Weight>
230.30376

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3051
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    5.1876   -6.0124    0.0000 C   0  0  0
    5.1824   -7.5124    0.0000 C   0  0  0
    3.8808   -8.2579    0.0000 C   0  0  0
    2.5844   -7.5034    0.0000 C   0  0  0
    2.5895   -6.0034    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  2 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
M  END
> <Name>
Molecule3051

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3086

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1794

> <KregionPAH_Count>
0

> <Molecular_Weight>
212.29024

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3053
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -4.6549    0.8867    0.0000 O   0  5  0
   -3.6187    1.4919    0.0000 N   0  3  0
   -3.6251    2.6919    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    3.7889    0.0269    0.0000 O   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.0825    2.3453    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 11 13  1
  7 13  1
 13 14  2
  4 14  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3053

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3088

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2854

> <KregionPAH_Count>
0

> <Molecular_Weight>
192.12836

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3054
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.7889    0.0269    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
  2 10  2
M  END
> <Name>
Molecule3054

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3089

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3042

> <KregionPAH_Count>
0

> <Molecular_Weight>
135.1201

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3055
  MOLSOFT 08121118112D

 17 16  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 O   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   12.9999   -1.2000    0.0000 O   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.3393    0.1503    0.0000 C   0  0  0
   14.2999    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 13 15  1
 15 16  2
 15 17  1
M  END
> <Name>
Molecule3055

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3090

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1217

> <KregionPAH_Count>
0

> <Molecular_Weight>
242.26832

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3056
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.5000    1.9500    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    5.2000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 S   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    1.9500    0.0000 Cl  0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  5  9  1
  2 10  1
 10 11  2
 10 12  1
M  END
> <Name>
Molecule3056

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3091

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1542

> <KregionPAH_Count>
0

> <Molecular_Weight>
250.53064

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
5

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3057
  MOLSOFT 08121118112D

 26 30  0  0  0  0  0  0  0  0999 V2000
    2.9973    3.9844    0.0000 O   0  5  0
    3.6436    2.9734    0.0000 N   0  3  0
    4.8424    3.0280    0.0000 O   0  0  0
    2.9511    1.6395    0.0000 C   0  0  0
    3.8256    0.4372    0.0000 C   0  0  0
    3.0604   -0.8526    0.0000 C   0  0  0
    1.4865   -0.9181    0.0000 C   0  0  0
    0.7214   -2.2079    0.0000 C   0  0  0
    1.4428   -3.5195    0.0000 C   0  0  0
    0.7214   -4.8311    0.0000 C   0  0  0
   -0.7870   -4.7874    0.0000 C   0  0  0
   -1.5302   -3.4758    0.0000 C   0  0  0
   -0.7651   -2.2079    0.0000 C   0  0  0
   -1.5084   -0.8963    0.0000 C   0  0  0
   -2.9074   -0.8526    0.0000 C   0  0  0
   -3.8474    0.4372    0.0000 C   0  0  0
   -2.8418    1.7488    0.0000 C   0  0  0
   -1.5084    1.7051    0.0000 C   0  0  0
   -0.7433    2.9949    0.0000 C   0  0  0
    0.7651    2.9949    0.0000 C   0  0  0
    1.5084    1.6832    0.0000 C   0  0  0
    0.7433    0.3716    0.0000 C   0  0  0
   -0.7433    0.3935    0.0000 C   0  0  0
   -3.5565   -2.2077    0.0000 N   0  3  0
   -4.7528   -2.3016    0.0000 O   0  0  0
   -2.8773   -3.1970    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
  8 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  4 21  1
 21 22  1
  7 22  1
 22 23  2
 14 23  1
 18 23  1
 15 24  1
 24 25  2
 24 26  1
M  CHG  4   1  -1   2   1  24   1  26  -1
M  END
> <Name>
Molecule3057

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3092

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1680

> <KregionPAH_Count>
0

> <Molecular_Weight>
346.33616

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule3060
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.4393    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
M  END
> <Name>
Molecule3060

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3096

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3574

> <KregionPAH_Count>
0

> <Molecular_Weight>
140.26579

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3061
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.9742    5.8074    0.0000 N   0  0  0
    3.9294    5.2172    0.0000 C   0  0  0
    2.6375    5.9794    0.0000 C   0  0  0
    1.3315    5.2417    0.0000 C   0  0  0
    1.3173    3.7417    0.0000 C   0  0  0
    0.0120    3.0009    0.0000 N   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.6093    2.9796    0.0000 C   0  0  0
    3.9153    3.7173    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  8 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  7 20  1
 15 20  1
  5 21  1
 21 22  2
  2 22  1
M  END
> <Name>
Molecule3061

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3097

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3614

> <KregionPAH_Count>
0

> <Molecular_Weight>
285.3425

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3062
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
M  END
> <Name>
Molecule3062

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3098

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1464

> <KregionPAH_Count>
0

> <Molecular_Weight>
156.5664

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3063
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -3.8969   -0.4545    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 N   0  0  0
   -6.2387    0.8917    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  8 10  1
 10 11  2
  6 12  1
 12 13  2
  3 13  1
M  END
> <Name>
Molecule3063

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3099

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1498

> <KregionPAH_Count>
0

> <Molecular_Weight>
180.20378

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3065
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
   -6.5018    3.7420    0.0000 N   0  3  0
   -7.5392    3.1388    0.0000 O   0  0  0
   -6.5058    4.9420    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 13 16  1
 16 17  2
 16 18  1
M  CHG  4   1  -1   2   1  16   1  18  -1
M  END
> <Name>
Molecule3065

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3101

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1872

> <KregionPAH_Count>
0

> <Molecular_Weight>
244.20292

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule3067
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 Br  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394   -0.5997    0.0000 N   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  3
M  END
> <Name>
Molecule3067

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3103

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
788

> <KregionPAH_Count>
0

> <Molecular_Weight>
154.39304

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3068
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 Cl  0  0  0
    5.2000   -1.2000    0.0000 Cl  0  0  0
    3.9031    2.2508    0.0000 C   0  0  0
    4.9431    2.8494    0.0000 Cl  0  0  0
    2.8649    2.8526    0.0000 Cl  0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  1
  5  9  1
  9 10  1
  9 11  1
  4 12  1
M  END
> <Name>
Molecule3068

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3104

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1043

> <KregionPAH_Count>
0

> <Molecular_Weight>
272.34112

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
8

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3069
  MOLSOFT 08121118112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -3.9492    0.8772    0.0000 N   0  0  0
   -4.9546    1.9903    0.0000 O   0  0  0
   -4.2067    3.2905    0.0000 C   0  0  0
   -4.8211    4.6570    0.0000 C   0  0  0
   -6.3142    4.8094    0.0000 C   0  0  0
   -6.8063    5.9038    0.0000 O   0  0  0
   -7.0163    3.8362    0.0000 O   0  0  0
   -2.7390    2.9810    0.0000 C   0  0  0
   -1.6193    3.9803    0.0000 C   0  0  0
   -0.1673    3.6256    0.0000 C   0  0  0
    0.8689    4.7101    0.0000 C   0  0  0
    0.4478    6.1498    0.0000 C   0  0  0
    1.4824    7.2371    0.0000 O   0  0  0
    1.1438    8.3883    0.0000 C   0  0  0
   -1.0096    6.5049    0.0000 C   0  0  0
   -2.0458    5.4204    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 14 16  1
 12 17  2
  9 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  1
 21 24  1
 24 25  2
 18 25  1
M  END
> <Name>
Molecule3069

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3105

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
875

> <KregionPAH_Count>
0

> <Molecular_Weight>
339.34198

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3070
  MOLSOFT 08121118112D

 20 24  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  5  0
    2.6003   -1.4977    0.0000 N   0  3  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  3
   -3.8944    2.2453    0.0000 O   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  3
   -3.8971   -0.7500    0.0000 C   0  0  0
   -5.1962   -1.5000    0.0000 C   0  0  0
   -5.1961   -3.0000    0.0000 C   0  0  0
   -3.8971   -3.7500    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  8  7  1
  8  9  1
 10  9  1
  8 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  4 18  1
 18 19  1
  7 19  1
 19 20  2
 11 20  1
 15 20  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3070

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3106

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1524

> <KregionPAH_Count>
0

> <Molecular_Weight>
263.24755

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3071
  MOLSOFT 08121118112D

 20 24  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.5981    1.5000    0.0000 C   0  0  3
    3.8917    2.2500    0.0000 N   0  0  0
    2.5981    3.0000    0.0000 C   0  0  3
    1.2990    3.7500    0.0000 C   0  0  0
    1.2990    5.2500    0.0000 C   0  0  0
    0.0000    6.0000    0.0000 C   0  0  0
   -1.2991    5.2500    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  4  3  1
  4  5  1
  6  5  1
  4  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
  3 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  2 20  1
 15 20  1
M  END
> <Name>
Molecule3071

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3108

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2223

> <KregionPAH_Count>
0

> <Molecular_Weight>
257.3291

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3073
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
  7  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule3073

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3110

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2907

> <KregionPAH_Count>
0

> <Molecular_Weight>
153.13868

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3074
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 F   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Cl  0  0  0
    2.3394    0.1503    0.0000 Cl  0  0  0
    1.3000   -0.4500    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
M  END
> <Name>
Molecule3074

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3111

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1056

> <KregionPAH_Count>
0

> <Molecular_Weight>
137.3681

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3077
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  3
    4.5642   -5.0103    0.0000 C   0  0  0
    5.3142   -3.7112    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  9  1  1
  9 10  1
 10 11  1
  9 11  1
M  END
> <Name>
Molecule3077

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3114

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
963

> <KregionPAH_Count>
0

> <Molecular_Weight>
150.1745

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3078
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -2.5030   -2.5190    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -2.5030    2.7388    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    4.7737    1.4291    0.0000 O   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -5.0029    1.5722    0.0000 N   0  3  0
   -6.0412    0.9705    0.0000 O   0  0  0
   -5.0053    2.7722    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 10 12  2
 12 13  1
 13 14  2
  8 14  1
 14 15  1
 15 16  1
  2 16  1
  7 16  2
  4 17  1
 17 18  2
 17 19  1
M  CHG  2  17   1  19  -1
M  END
> <Name>
Molecule3078

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3115

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2239

> <KregionPAH_Count>
0

> <Molecular_Weight>
256.25667

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3079
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  3  8  1
M  END
> <Name>
Molecule3079

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3116

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
448

> <KregionPAH_Count>
0

> <Molecular_Weight>
115.17351

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3080
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    6.3711   -2.8886    0.0000 C   0  0  0
    6.0065   -1.7453    0.0000 O   0  0  0
    4.5403   -1.4244    0.0000 C   0  0  0
    3.5610   -2.5149    0.0000 C   0  0  0
    2.0921   -2.2256    0.0000 C   0  0  0
    1.3075   -3.1336    0.0000 O   0  0  0
    1.5802   -0.7790    0.0000 C   0  0  0
    2.5595    0.2893    0.0000 C   0  0  0
    2.0921    1.7360    0.0000 N   0  0  0
    0.6232    2.0476    0.0000 C   0  0  0
    0.2391    3.1845    0.0000 C   0  0  0
   -0.3338    0.9348    0.0000 C   0  0  0
   -1.8473    0.9348    0.0000 C   0  0  0
   -2.8710    2.0476    0.0000 C   0  0  0
   -4.3400    1.7360    0.0000 N   0  0  0
   -4.8073    0.2671    0.0000 C   0  0  0
   -3.7613   -0.8235    0.0000 C   0  0  0
   -2.2924   -0.4674    0.0000 C   0  0  0
   -1.0683   -1.3576    0.0000 N   0  0  0
    0.0890   -0.4674    0.0000 C   0  0  0
    4.0729    0.0000    0.0000 C   0  0  0
    4.8653    0.9011    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 10 12  2
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 13 18  2
 18 19  1
 19 20  2
  7 20  1
 12 20  1
  8 21  1
  3 21  1
 21 22  2
M  END
> <Name>
Molecule3080

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3117

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
321

> <KregionPAH_Count>
0

> <Molecular_Weight>
293.27683

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3087
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -6.2395    3.5946    0.0000 Cl  0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
M  END
> <Name>
Molecule3087

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3124

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
75

> <KregionPAH_Count>
0

> <Molecular_Weight>
203.6675

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3088
  MOLSOFT 08121118112D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -2.5710   -7.5729    0.0000 C   0  0  0
   -1.5279   -6.9797    0.0000 C   0  0  0
   -0.4928   -7.5868    0.0000 O   0  0  0
   -1.5185   -5.4789    0.0000 O   0  0  0
   -2.8131   -4.7196    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  7 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
  6 23  1
 23 24  1
 13 24  1
 24 25  2
 16 25  1
 20 25  1
M  END
> <Name>
Molecule3088

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3125

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1113

> <KregionPAH_Count>
0

> <Molecular_Weight>
324.37193

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3089
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2  3
  4  6  1
  6  7  1
  6  8  1
M  END
> <Name>
Molecule3089

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3126

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3495

> <KregionPAH_Count>
0

> <Molecular_Weight>
115.17682

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3090
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -4.9494    0.9039    0.0000 O   0  5  0
   -3.9091    1.5019    0.0000 N   0  3  0
   -3.9072    2.7019    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 O   0  0  0
    2.5929   -0.7486    0.0000 N   0  0  0
    2.5929    0.7486    0.0000 N   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
  7 14  1
 14 15  2
  4 15  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3090

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3127

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4077

> <KregionPAH_Count>
0

> <Molecular_Weight>
207.143

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3091
  MOLSOFT 08121118112D

 34 40  0  0  0  0  0  0  0  0999 V2000
    1.3878    2.1383    0.0000 O   0  0  0
    0.7920    1.0967    0.0000 C   0  0  0
   -0.7159    1.0967    0.0000 C   0  0  0
   -1.4470    2.4065    0.0000 C   0  0  0
   -2.9549    2.4370    0.0000 C   0  0  0
   -3.7164    1.0967    0.0000 C   0  0  0
   -5.1786    0.7920    0.0000 N   0  0  0
   -5.3310   -0.6854    0.0000 C   0  0  0
   -3.9906   -1.2947    0.0000 S   0  0  0
   -2.9701   -0.1980    0.0000 C   0  0  0
   -1.4470   -0.1980    0.0000 C   0  0  0
   -0.7159   -1.5079    0.0000 C   0  0  0
   -1.3234   -2.5427    0.0000 O   0  0  0
    0.7920   -1.5079    0.0000 C   0  0  0
    1.5536   -2.8178    0.0000 C   0  0  0
    3.0310   -2.8178    0.0000 C   0  0  0
    3.7926   -1.4774    0.0000 C   0  0  0
    5.2548   -1.1728    0.0000 N   0  0  0
    5.4071    0.3046    0.0000 C   0  0  0
    4.0668    0.9139    0.0000 S   0  0  0
    3.0767   -0.1980    0.0000 C   0  0  0
    1.5536   -0.1980    0.0000 C   0  0  0
    6.7090    1.0513    0.0000 C   0  0  0
    6.8189    2.5425    0.0000 C   0  0  0
    8.1700    3.1942    0.0000 C   0  0  0
    9.4098    2.3499    0.0000 C   0  0  0
    9.2987    0.8541    0.0000 C   0  0  0
    7.9476    0.2024    0.0000 C   0  0  0
   -6.6328   -1.4320    0.0000 C   0  0  0
   -6.7427   -2.9233    0.0000 C   0  0  0
   -8.0938   -3.5749    0.0000 C   0  0  0
   -9.3337   -2.7307    0.0000 C   0  0  0
   -9.2225   -1.2349    0.0000 C   0  0  0
   -7.8715   -0.5832    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
  6 10  1
 10 11  2
  3 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  1
 17 21  1
 21 22  2
  2 22  1
 14 22  1
 19 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 23 28  1
  8 29  1
 29 30  2
 30 31  1
 31 32  2
 32 33  1
 33 34  2
 29 34  1
M  END
> <Name>
Molecule3091

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3128

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2049

> <KregionPAH_Count>
0

> <Molecular_Weight>
474.55296

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3093
  MOLSOFT 08121118112D

 27 30  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -3.8758    6.0130    0.0000 C   0  0  0
   -3.8669    7.5130    0.0000 C   0  0  0
   -2.5634    8.2553    0.0000 C   0  0  0
   -1.2688    7.4976    0.0000 C   0  0  0
   -1.2777    5.9976    0.0000 C   0  0  0
   -2.5514    9.7561    0.0000 N   0  0  0
   -1.2462   10.4969    0.0000 N   0  0  0
   -1.2342   11.9977    0.0000 C   0  0  0
    0.0692   12.7400    0.0000 C   0  0  0
    0.0781   14.2400    0.0000 C   0  0  0
   -1.2164   14.9977    0.0000 C   0  0  0
   -2.5199   14.2555    0.0000 C   0  0  0
   -2.5288   12.7555    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 17 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 22 27  1
M  END
> <Name>
Molecule3093

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3130

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3671

> <KregionPAH_Count>
0

> <Molecular_Weight>
352.38864

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
2

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3094
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.9313   -0.7443    0.0000 O   0  0  0
    6.4430   -1.8405    0.0000 C   0  0  0
    4.9531   -1.9978    0.0000 C   0  0  3
    3.9511   -0.8815    0.0000 O   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  3
    2.7343   -2.9815    0.0000 C   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  3
    4.6873   -4.3927    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  5  4  1
  5  6  1
  7  6  1
  3  7  1
  7  8  1
  5  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 12 14  1
 14 15  1
  9 15  1
 15 16  2
M  END
> <Name>
Molecule3094

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3131

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4151

> <KregionPAH_Count>
0

> <Molecular_Weight>
228.20198

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3096
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
M  END
> <Name>
Molecule3096

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3133

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
490

> <KregionPAH_Count>
0

> <Molecular_Weight>
135.16316

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3097
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -3.9141    2.6966    0.0000 O   0  0  0
   -3.9122    1.4966    0.0000 C   0  0  0
   -4.9506    0.8952    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  3  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  3  0
   -1.2928    2.6973    0.0000 O   0  5  0
   -1.2928   -2.6973    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  7 12  1
 12 13  2
  4 13  1
 13 14  1
  6 15  1
M  CHG  4   6   1  13   1  14  -1  15  -1
M  END
> <Name>
Molecule3097

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3134

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2112

> <KregionPAH_Count>
0

> <Molecular_Weight>
206.15494

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3099
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9391    1.3502    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  5  7  1
  5  8  1
M  END
> <Name>
Molecule3099

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3136

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1519

> <KregionPAH_Count>
0

> <Molecular_Weight>
116.15828

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3101
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
   -1.6200   -2.8600    0.0000 C   0  0  0
   -1.6200   -1.6600    0.0000 C   0  0  0
   -0.4200   -0.9500    0.0000 C   0  0  0
    0.9200   -1.2600    0.0000 C   0  0  0
    1.6100   -2.4500    0.0000 C   0  0  0
    2.9900   -2.4800    0.0000 C   0  0  0
    3.7100   -1.2800    0.0000 C   0  0  0
    3.0200    0.0000    0.0000 C   0  0  0
    3.7200    1.1200    0.0000 C   0  0  0
    3.0300    2.3300    0.0000 C   0  0  0
    1.6300    2.3600    0.0000 C   0  0  0
    0.9300    1.1400    0.0000 C   0  0  0
   -0.4400    0.8600    0.0000 C   0  0  0
   -1.6400    1.5400    0.0000 C   0  0  0
   -1.6481    2.7400    0.0000 C   0  0  0
   -2.8200    0.8500    0.0000 C   0  0  0
   -4.0400    1.5300    0.0000 C   0  0  0
   -5.2400    0.8500    0.0000 C   0  0  0
   -5.2400   -0.9600    0.0000 C   0  0  0
   -4.0100   -1.6600    0.0000 C   0  0  0
   -2.8200   -0.9500    0.0000 C   0  0  0
    1.6200    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
  3 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  2 21  1
 16 21  1
 12 22  2
  4 22  1
  8 22  1
M  END
> <Name>
Molecule3101

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3138

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
830

> <KregionPAH_Count>
0

> <Molecular_Weight>
280.36243

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3102
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 S   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
  7 15  1
 15 16  2
  4 16  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3102

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3140

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2371

> <KregionPAH_Count>
0

> <Molecular_Weight>
231.27036

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3103
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  2
  9 11  1
  6 12  1
 12 13  2
 12 14  1
M  CHG  4   9   1  11  -1  12   1  14  -1
M  END
> <Name>
Molecule3103

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3141

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3714

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.14818

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule3108
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    3.9031    2.2508    0.0000 C   0  0  0
    5.2039    2.9994    0.0000 C   0  0  0
    5.2063    4.1994    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  4  8  1
  8  9  1
  9 10  1
M  END
> <Name>
Molecule3108

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3146

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
780

> <KregionPAH_Count>
0

> <Molecular_Weight>
149.1882

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3110
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Br  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
M  END
> <Name>
Molecule3110

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3148

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3733

> <KregionPAH_Count>
0

> <Molecular_Weight>
137.96326

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3111
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 S   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
  9 17  1
 17 18  2
  6 18  1
M  END
> <Name>
Molecule3111

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3149

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2345

> <KregionPAH_Count>
0

> <Molecular_Weight>
259.32352

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3112
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.9414   -0.8890    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    0.2457   -2.1212    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 N   0  0  0
    2.3548    0.7651    0.0000 Cl  0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 N   0  0  0
   -2.3548    0.7651    0.0000 Cl  0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  4  6  1
  6  7  2
  6  8  1
  8  9  1
  8 10  1
  2 10  1
 10 11  2
M  END
> <Name>
Molecule3112

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3150

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2980

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.01934

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3116
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 Cl  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  2
  4 10  1
M  END
> <Name>
Molecule3116

> <AcidHalide_Count>
1

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3154

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1454

> <KregionPAH_Count>
0

> <Molecular_Weight>
175.01206

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3117
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -3.6307    0.6000    0.0000 C   0  0  0
   -2.5914    0.0000    0.0000 C   0  0  3
   -2.5914   -1.4965    0.0000 C   0  0  0
   -1.2957   -2.2629    0.0000 O   0  0  0
    0.0000   -1.4965    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.2957    0.7482    0.0000 N   0  0  0
   -1.2957    2.2447    0.0000 C   0  0  0
    0.0000    3.0112    0.0000 C   0  0  0
   -0.0031    4.5117    0.0000 C   0  0  0
   -1.0432    5.1102    0.0000 O   0  0  0
    1.0351    5.1135    0.0000 O   0  0  0
    1.2957    2.2447    0.0000 C   0  0  0
    2.3381    2.8392    0.0000 O   0  0  0
    1.2957    0.7482    0.0000 C   0  0  0
    2.5914    0.0000    0.0000 C   0  0  0
    2.5914   -1.4965    0.0000 C   0  0  0
    3.6338   -2.0910    0.0000 F   0  0  0
    1.2957   -2.2629    0.0000 C   0  0  0
    1.2959   -3.7635    0.0000 C   0  0  0
    2.3364   -4.3613    0.0000 N   0  0  0
   -0.0890   -3.6985    0.0000 C   0  0  0
    0.6624   -4.9967    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 10 12  1
  9 13  1
 13 14  2
 13 15  1
  6 15  1
 15 16  2
 16 17  1
 17 18  1
 17 19  2
  5 19  1
 19 20  1
 20 21  1
 20 22  1
 22 23  1
 20 23  1
M  END
> <Name>
Molecule3117

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3155

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2117

> <KregionPAH_Count>
0

> <Molecular_Weight>
318.2997

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3118
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  7  9  1
M  END
> <Name>
Molecule3118

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3156

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3166

> <KregionPAH_Count>
0

> <Molecular_Weight>
128.16897

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3120
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 F   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
M  END
> <Name>
Molecule3120

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3158

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2113

> <KregionPAH_Count>
0

> <Molecular_Weight>
111.11694

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3122
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9316   -4.3586    0.0000 C   0  0  0
    3.8916   -4.9570    0.0000 Br  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
M  END
> <Name>
Molecule3122

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3160

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1888

> <KregionPAH_Count>
0

> <Molecular_Weight>
242.11238

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3124
  MOLSOFT 08121118112D

  8  9  0  0  0  0  0  0  0  0999 V2000
   -3.0900    0.8700    0.0000 C   0  0  0
   -1.5100    0.4400    0.0000 C   0  0  0
   -1.0800   -1.0700    0.0000 C   0  0  0
   -2.2400   -2.2200    0.0000 C   0  0  0
   -3.7900   -1.8100    0.0000 C   0  0  0
   -4.2300   -0.2500    0.0000 O   0  0  0
    0.0000   -2.2500    0.0000 C   0  0  0
    0.4100   -0.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  1  6  1
  3  7  1
  7  8  1
  3  8  1
M  END
> <Name>
Molecule3124

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3162

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2796

> <KregionPAH_Count>
0

> <Molecular_Weight>
114.14239

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3126
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 Br  0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 Br  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Cl  0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  4  6  1
  6  7  1
M  END
> <Name>
Molecule3126

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3164

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3372

> <KregionPAH_Count>
0

> <Molecular_Weight>
250.35938

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
5

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3128
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -7.5474    3.6002    0.0000 O   0  0  0
   -6.5078    3.0010    0.0000 C   0  0  0
   -5.2092    3.7519    0.0000 C   0  0  0
   -3.9097    3.0028    0.0000 C   0  0  0
   -3.9086    1.5029    0.0000 C   0  0  0
   -5.2071    0.7519    0.0000 C   0  0  0
   -6.5067    1.5010    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 O   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2928    2.6973    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 13 15  2
 15 16  1
 16 17  2
 11 17  1
 17 18  1
  8 18  1
 18 19  2
M  END
> <Name>
Molecule3128

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3166

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3413

> <KregionPAH_Count>
0

> <Molecular_Weight>
254.2375

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3132
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
M  END
> <Name>
Molecule3132

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3170

> <Kazius>
1

> <KaziusExpAmes>
1
1

> <KaziusIndex>
782
1084

> <KregionPAH_Count>
0

> <Molecular_Weight>
127.57154

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3135
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
M  END
> <Name>
Molecule3135

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
2

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3173

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
586

> <KregionPAH_Count>
0

> <Molecular_Weight>
75.0666

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3136
  MOLSOFT 08121118112D

 22 22  0  0  0  0  0  0  0  0999 V2000
   12.7394   -1.3297    0.0000 C   0  0  0
   11.6990   -0.7319    0.0000 S   0  0  0
   10.4003   -1.4841    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  3
    6.4990   -0.7409    0.0000 N   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    5.2024   -2.6932    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
    7.7998   -2.9895    0.0000 C   0  0  0
    6.7608   -3.5898    0.0000 O   0  0  0
    8.8391   -3.5895    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 13 15  2
 15 16  1
 15 17  1
 17 18  2
 11 18  1
 18 19  1
  5 20  1
 20 21  2
 20 22  1
M  END
> <Name>
Molecule3136

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3174

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
592

> <KregionPAH_Count>
0

> <Molecular_Weight>
386.67855

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3139
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -6.4995    4.9432    0.0000 Cl  0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 14 16  2
 10 16  1
  7 17  1
 17 18  2
  4 18  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3139

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3177

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3385

> <KregionPAH_Count>
0

> <Molecular_Weight>
259.6877

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3143
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  5  8  1
  8  9  2
  2  9  1
  9 10  1
M  END
> <Name>
Molecule3143

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3181

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3694

> <KregionPAH_Count>
0

> <Molecular_Weight>
137.17903

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3144
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -4.4571    0.6166    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -2.1368   -3.4973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
  6 15  1
 15 16  2
  2 16  1
M  END
> <Name>
Molecule3144

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3182

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2828

> <KregionPAH_Count>
0

> <Molecular_Weight>
206.28236

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3145
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.4057   -5.9280    0.0000 O   0  0  0
    1.8954   -4.8324    0.0000 N   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
   -0.1779   -3.7398    0.0000 O   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 N   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
   -0.0031    2.7742    0.0000 N   0  0  0
   -1.0432    3.3727    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
  6 10  1
  8 11  1
 11 12  2
M  END
> <Name>
Molecule3145

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
2

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3183

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3119

> <KregionPAH_Count>
0

> <Molecular_Weight>
170.12614

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3146
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.9000   -0.4500    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    2.6000    1.5000    0.0000 C   0  0  0
    2.6000    2.7000    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 N   0  0  0
    5.2000    1.5000    0.0000 C   0  0  0
    6.2394    2.0997    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  3
  2  7  1
  7  8  3
M  END
> <Name>
Molecule3146

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3184

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3203

> <KregionPAH_Count>
0

> <Molecular_Weight>
108.10136

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3147
  MOLSOFT 08121118112D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 S   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    0.2609    1.3502    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    5.2000   -1.2000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 S   0  0  0
   11.4393    0.5997    0.0000 O   0  0  0
   10.3999   -1.2000    0.0000 O   0  0  0
   11.4391   -0.6002    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  1
  9 11  1
 11 12  1
 12 13  1
 13 14  2
 13 15  2
 13 16  1
M  END
> <Name>
Molecule3147

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3185

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4232

> <KregionPAH_Count>
0

> <Molecular_Weight>
278.30056

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3148
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.0890   -4.7091    0.0000 O   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    1.4057   -5.9280    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 N   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
  6 10  1
M  END
> <Name>
Molecule3148

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3186

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2674

> <KregionPAH_Count>
0

> <Molecular_Weight>
138.12404

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3149
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.9313   -0.7443    0.0000 O   0  0  0
    6.4430   -1.8405    0.0000 C   0  0  0
    4.9531   -1.9978    0.0000 C   0  0  3
    3.9511   -0.8815    0.0000 O   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  3
    2.7343   -2.9815    0.0000 C   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  3
    4.6873   -4.3927    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Br  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  5  4  1
  5  6  1
  7  6  1
  3  7  1
  7  8  1
  5  9  1
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
 13 15  1
 15 16  1
  9 16  1
 16 17  2
M  END
> <Name>
Molecule3149

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3187

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4123

> <KregionPAH_Count>
0

> <Molecular_Weight>
307.09803

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3150
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 F   0  0  0
    0.0031    3.0008    0.0000 N   0  3  0
    1.0432    3.5994    0.0000 O   0  0  0
   -1.0351    3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
  8  9  1
  4 10  1
 10 11  2
 10 12  1
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule3150

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3188

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3369

> <KregionPAH_Count>
0

> <Molecular_Weight>
171.12914

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3151
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  3
   -4.5654   -0.5102    0.0000 O   0  0  0
   -5.3200    0.7861    0.0000 C   0  0  3
   -6.6102    1.5527    0.0000 C   0  0  0
   -7.1373    2.9349    0.0000 C   0  0  0
   -8.6180    3.1745    0.0000 C   0  0  0
   -9.5659    2.0119    0.0000 C   0  0  0
   -9.0330    0.6098    0.0000 C   0  0  0
   -7.5522    0.3702    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  8 11  1
 11 12  2
 13 11  1
 13 14  1
 15 14  1
 13 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
M  END
> <Name>
Molecule3151

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3189

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
114

> <KregionPAH_Count>
0

> <Molecular_Weight>
281.3059

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3152
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  4  9  1
  9 10  1
  1 10  1
M  END
> <Name>
Molecule3152

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3190

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3967

> <KregionPAH_Count>
0

> <Molecular_Weight>
138.24992

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3153
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -6.2586    0.1953    0.0000 C   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 10 15  1
 15 16  2
 16 17  1
 17 18  2
  5 18  1
  9 18  1
  6 19  2
  2 19  1
M  END
> <Name>
Molecule3153

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
2

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3191

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2247

> <KregionPAH_Count>
0

> <Molecular_Weight>
242.31445

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3157
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  1
  7  9  2
  2  9  1
  9 10  1
M  END
> <Name>
Molecule3157

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3195

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
973

> <KregionPAH_Count>
0

> <Molecular_Weight>
178.016

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3158
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -6.2586    0.1953    0.0000 O   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  3
   -4.4900   -1.3800    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    5.2207    2.3319    0.0000 O   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  3
   -4.5563    2.3639    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 16 18  1
 18 19  2
  9 19  1
 13 19  1
 20  6  1
  2 20  1
 20 21  1
M  END
> <Name>
Molecule3158

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3196

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
417

> <KregionPAH_Count>
0

> <Molecular_Weight>
278.30196

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3159
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0031   -3.0008    0.0000 N   0  3  0
    1.0432   -3.5993    0.0000 O   0  0  0
   -1.0351   -3.6026    0.0000 O   0  5  0
   -2.5973    1.5031    0.0000 N   0  3  0
   -2.5956    2.7031    0.0000 O   0  0  0
   -3.6375    0.9049    0.0000 O   0  5  0
    2.5972    1.5031    0.0000 N   0  3  0
    2.5955    2.7031    0.0000 O   0  0  0
    3.6375    0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
  8  9  1
  9 10  2
  9 11  1
  5 12  1
 12 13  2
 12 14  1
  3 15  1
 15 16  2
 15 17  1
M  CHG  6   9   1  11  -1  12   1  14  -1  15   1  17  -1
M  END
> <Name>
Molecule3159

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3197

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
680

> <KregionPAH_Count>
0

> <Molecular_Weight>
242.14574

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
3

> <triazene_Count>
0

$$$$
Molecule3163
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -2.5978    2.7002    0.0000 N   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
  2 15  1
  6 15  1
M  END
> <Name>
Molecule3163

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3201

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1485

> <KregionPAH_Count>
0

> <Molecular_Weight>
193.24384

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3165
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -4.0059    3.1443    0.0000 O   0  5  0
   -4.3418    1.9923    0.0000 N   0  3  0
   -5.5075    1.7075    0.0000 O   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  4 17  1
 17 18  1
  7 18  1
 18 19  2
 10 19  1
 14 19  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3165

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3203

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2431

> <KregionPAH_Count>
1

> <Molecular_Weight>
247.24816

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3166
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
M  END
> <Name>
Molecule3166

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3204

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2691

> <KregionPAH_Count>
0

> <Molecular_Weight>
88.10512

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3167
  MOLSOFT 08121118112D

 30 35  0  0  0  0  0  0  0  0999 V2000
    8.9530    4.3289    0.0000 C   0  0  0
    8.0519    3.5364    0.0000 C   0  0  3
    7.3326    2.1778    0.0000 C   0  0  0
    5.6343    2.6973    0.0000 C   0  0  0
    4.4955    2.2577    0.0000 C   0  0  3
    5.3746    3.5364    0.0000 O   0  0  0
    6.7732    3.0569    0.0000 C   0  0  0
    4.4355    0.8591    0.0000 O   0  0  0
    3.0170    0.3996    0.0000 C   0  0  3
    2.1179   -0.8192    0.0000 C   0  0  0
    0.6993   -0.3397    0.0000 C   0  0  3
   -0.5994   -1.0989    0.0000 C   0  0  3
   -0.5994   -2.6174    0.0000 C   0  0  0
   -1.9181   -3.3566    0.0000 C   0  0  0
   -3.2168   -2.6174    0.0000 C   0  0  0
   -4.4955   -3.3566    0.0000 C   0  0  0
   -5.8141   -2.6174    0.0000 C   0  0  3
   -6.8496   -3.2239    0.0000 O   0  0  0
   -5.8141   -1.0989    0.0000 C   0  0  0
   -4.4955   -0.3397    0.0000 C   0  0  0
   -3.2168   -1.0989    0.0000 C   0  0  3
   -3.2127    0.1011    0.0000 C   0  0  0
   -1.9181   -0.3397    0.0000 C   0  0  3
   -1.9181    1.1189    0.0000 C   0  0  0
   -0.5994    1.8981    0.0000 C   0  0  0
    0.6993    1.1189    0.0000 C   0  0  3
    0.8277    2.3120    0.0000 C   0  0  0
    2.1179    1.5984    0.0000 C   0  0  3
    3.0170    2.8371    0.0000 C   0  0  3
    2.6799    3.9888    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  2  7  1
  5  8  1
  9  8  1
  9 10  1
 11 10  1
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 17 16  1
 17 18  1
 17 19  1
 19 20  1
 21 20  1
 21 15  1
 21 22  1
 21 23  1
 12 23  1
 23 24  1
 24 25  1
 26 25  1
 11 26  1
 26 27  1
 26 28  1
  9 28  1
 28 29  1
  5 29  1
 29 30  1
M  END
> <Name>
Molecule3167

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3205

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4101

> <KregionPAH_Count>
0

> <Molecular_Weight>
414.62057

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
2

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3169
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.3606   -2.8684    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    1.3877   -3.5218    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  3
    2.5889    0.0182    0.0000 C   0  0  3
    3.7889    0.0269    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.8955    2.0810    0.0000 C   0  0  0
    2.8908    1.4370    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -3.3560    1.3452    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
   -3.6187   -1.4919    0.0000 C   0  0  0
   -3.6251   -2.6919    0.0000 O   0  0  0
   -4.6549   -0.8867    0.0000 C   0  0  0
  1  2  1
  2  3  1
  4  2  1
  4  5  1
  5  6  1
  5  7  1
  7  8  1
  7  9  1
  7 10  1
 10 11  2
 11 12  1
 12 13  1
 12 14  2
 14 15  1
 15 16  2
  4 16  1
 10 16  1
 14 17  1
 17 18  2
 17 19  1
M  END
> <Name>
Molecule3169

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3207

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
90

> <KregionPAH_Count>
0

> <Molecular_Weight>
258.39844

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3170
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.8915   -3.7585    0.0000 C   0  0  0
    3.8864   -5.2585    0.0000 C   0  0  0
    2.5847   -6.0040    0.0000 C   0  0  0
    2.5765   -7.5048    0.0000 N   0  0  0
    1.2731   -8.2489    0.0000 C   0  0  0
    1.2626   -9.7489    0.0000 C   0  0  0
   -0.0416  -10.4899    0.0000 C   0  0  0
   -1.3354   -9.7309    0.0000 C   0  0  0
   -1.3250   -8.2309    0.0000 C   0  0  0
   -0.0209   -7.4899    0.0000 C   0  0  0
    1.2883   -5.2495    0.0000 C   0  0  0
    1.2935   -3.7495    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  1  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 11 19  1
 19 20  2
  8 20  1
M  END
> <Name>
Molecule3170

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3208

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
108

> <KregionPAH_Count>
0

> <Molecular_Weight>
260.33304

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3171
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
    0.2431   -3.5804    0.0000 C   0  0  0
    1.2857   -2.9865    0.0000 O   0  0  0
    1.2953   -1.4862    0.0000 C   0  0  0
    2.6043   -0.7090    0.0000 C   0  0  0
    4.0359   -1.2135    0.0000 C   0  0  0
    4.9222    0.0000    0.0000 C   0  0  0
    4.0359    1.2135    0.0000 O   0  0  0
    2.6043    0.7226    0.0000 C   0  0  0
    1.2953    1.4998    0.0000 N   0  0  0
    0.0000    0.7226    0.0000 C   0  0  0
   -1.2953    1.4998    0.0000 C   0  0  0
   -2.6043    0.7226    0.0000 C   0  0  0
   -4.0359    1.2135    0.0000 O   0  0  0
   -4.9222    0.0000    0.0000 C   0  0  0
   -4.0359   -1.2135    0.0000 O   0  0  0
   -2.6043   -0.7090    0.0000 C   0  0  0
   -1.2953   -1.4862    0.0000 C   0  0  0
    0.0000   -0.7090    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  4  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 12 16  2
 16 17  1
 17 18  2
  3 18  1
 10 18  1
M  END
> <Name>
Molecule3171

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3209

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1831

> <KregionPAH_Count>
0

> <Molecular_Weight>
243.21486

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3172
  MOLSOFT 08121118112D

 16 19  0  0  0  0  0  0  0  0999 V2000
    1.3467    2.4620    0.0000 C   0  0  0
   -1.1153    2.4620    0.0000 C   0  0  0
   -1.1153    0.9890    0.0000 C   0  0  0
   -2.3568    0.2736    0.0000 C   0  0  0
   -3.6404    0.9890    0.0000 C   0  0  0
   -4.9030    0.2736    0.0000 C   0  0  0
   -4.9030   -1.1574    0.0000 C   0  0  0
   -3.6404   -1.8939    0.0000 C   0  0  0
   -2.3568   -1.1574    0.0000 C   0  0  0
   -1.1153   -1.8939    0.0000 C   0  0  0
    0.1263   -1.1574    0.0000 C   0  0  0
    1.3467   -1.8939    0.0000 C   0  0  0
    2.6093   -1.1574    0.0000 C   0  0  0
    2.6093    0.2736    0.0000 C   0  0  0
    1.3467    0.9890    0.0000 C   0  0  0
    0.1263    0.2736    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  4  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
  1 15  1
 15 16  2
  3 16  1
 11 16  1
M  END
> <Name>
Molecule3172

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3210

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
428

> <KregionPAH_Count>
0

> <Molecular_Weight>
202.2506

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3174
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.0890   -4.7091    0.0000 O   0  5  0
    1.8954   -4.8324    0.0000 N   0  3  0
    1.4057   -5.9280    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 N   0  3  0
   -1.0432    3.3727    0.0000 O   0  0  0
    1.0350    3.3761    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
  6 10  2
  8 11  1
 11 12  2
 11 13  1
M  CHG  4   1  -1   2   1  11   1  13  -1
M  END
> <Name>
Molecule3174

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3212

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
667

> <KregionPAH_Count>
0

> <Molecular_Weight>
184.10636

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3176
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  5  7  2
  7  8  1
  7  9  1
  9 10  2
  3 10  1
 10 11  1
M  END
> <Name>
Molecule3176

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3214

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
420

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.19368

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3178
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
  9 11  2
  5 11  1
M  END
> <Name>
Molecule3178

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3216

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1758

> <KregionPAH_Count>
0

> <Molecular_Weight>
149.18974

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3180
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.0907   -2.3426    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -0.9991    2.7132    0.0000 N   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  2
 10 11  1
  2 11  1
  5 11  2
M  END
> <Name>
Molecule3180

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3218

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
894

> <KregionPAH_Count>
0

> <Molecular_Weight>
149.15328

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3181
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -4.9506    0.8952    0.0000 C   0  0  0
   -3.9122    1.4966    0.0000 N   0  0  0
   -3.9141    2.6966    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    3.6321    1.3486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2928    2.6973    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  1
 11 13  2
 13 14  1
  7 14  1
 14 15  2
  4 15  1
 15 16  1
M  END
> <Name>
Molecule3181

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3219

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
455

> <KregionPAH_Count>
0

> <Molecular_Weight>
215.29418

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3184
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.9395   -1.3433    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 10 12  1
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule3184

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3222

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3266

> <KregionPAH_Count>
0

> <Molecular_Weight>
167.16196

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3185
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4990    0.7409    0.0000 N   0  0  0
   -7.8525    1.3572    0.0000 C   0  0  0
   -8.8524    0.2390    0.0000 C   0  0  0
   -8.0978   -1.0574    0.0000 C   0  0  0
   -6.6317   -0.7404    0.0000 C   0  0  0
   -2.6030    2.9985    0.0000 C   0  0  0
   -3.9023    3.7481    0.0000 C   0  0  0
   -3.9029    5.2481    0.0000 C   0  0  0
   -2.6041    5.9986    0.0000 C   0  0  0
   -1.3048    5.2491    0.0000 C   0  0  0
   -1.3042    3.7491    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 11 15  1
  8 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
M  END
> <Name>
Molecule3185

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
142

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3223

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
278.39138

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3187
  MOLSOFT 08121118112D

  4  4  0  0  0  0  0  0  0  0999 V2000
   -1.7892   -1.0330    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 N   0  0  0
  2  1  1
  2  3  1
  3  4  1
  2  4  1
M  END
> <Name>
Molecule3187

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3225

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2479

> <KregionPAH_Count>
0

> <Molecular_Weight>
57.09438

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3188
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
M  END
> <Name>
Molecule3188

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3226

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1880

> <KregionPAH_Count>
0

> <Molecular_Weight>
145.15798

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3189
  MOLSOFT 08121118112D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -5.9522   -0.2949    0.0000 O   0  5  0
   -5.3504   -1.3331    0.0000 N   0  3  0
   -5.9490   -2.3732    0.0000 O   0  0  0
   -3.8500   -1.3300    0.0000 C   0  0  0
   -3.0800   -2.6600    0.0000 C   0  0  0
   -1.5300   -2.6600    0.0000 C   0  0  0
   -0.7600   -1.3300    0.0000 C   0  0  0
   -1.5300    0.0000    0.0000 C   0  0  0
   -3.0800    0.0000    0.0000 C   0  0  0
   -3.8500    1.3300    0.0000 C   0  0  0
   -3.0800    2.6600    0.0000 C   0  0  0
   -1.5300    2.6600    0.0000 C   0  0  0
   -0.7600    1.3300    0.0000 C   0  0  0
    0.7600    1.3300    0.0000 C   0  0  0
    1.5300    2.6600    0.0000 C   0  0  0
    3.0800    2.6600    0.0000 C   0  0  0
    3.8500    1.3300    0.0000 C   0  0  0
    3.0800    0.0000    0.0000 C   0  0  0
    3.8500   -1.3300    0.0000 C   0  0  0
    3.0800   -2.6600    0.0000 C   0  0  0
    1.5300   -2.6600    0.0000 C   0  0  0
    0.7600   -1.3300    0.0000 C   0  0  0
    1.5300    0.0000    0.0000 C   0  0  0
    0.7802   -3.9597    0.0000 N   0  3  0
    1.3799   -4.9991    0.0000 O   0  0  0
   -0.4198   -3.9596    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
  7 22  1
 22 23  2
 14 23  1
 18 23  1
 21 24  1
 24 25  2
 24 26  1
M  CHG  4   1  -1   2   1  24   1  26  -1
M  END
> <Name>
Molecule3189

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3227

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3294

> <KregionPAH_Count>
0

> <Molecular_Weight>
342.30439

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule3190
  MOLSOFT 08121118112D

 29 28  0  0  0  0  0  0  0  0999 V2000
   15.5999   -1.2000    0.0000 N   0  0  0
   15.5999    0.0000    0.0000 C   0  0  3
   14.2999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   11.6999    1.9500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 N   0  0  0
    9.0999    0.7500    0.0000 C   0  0  3
    7.7999    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 S   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 Cl  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    1.9500    0.0000 Cl  0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
    5.2000   -1.2000    0.0000 Cl  0  0  0
    9.0968    2.2508    0.0000 C   0  0  0
   10.1350    2.8526    0.0000 O   0  0  0
    7.7960    2.9994    0.0000 N   0  0  0
    7.7929    4.5002    0.0000 C   0  0  0
    6.4921    5.2488    0.0000 C   0  0  0
    6.4896    6.4488    0.0000 O   0  0  0
    5.4539    4.6470    0.0000 O   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   17.9393    0.1503    0.0000 O   0  0  0
   16.8999    1.9500    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  8  7  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
 15 16  1
 15 17  1
 14 18  1
 11 19  1
  8 20  1
 20 21  2
 20 22  1
 22 23  1
 23 24  1
 24 25  2
 24 26  1
  2 27  1
 27 28  2
 27 29  1
M  END
> <Name>
Molecule3190

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3228

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
757

> <KregionPAH_Count>
0

> <Molecular_Weight>
531.62333

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
9

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3191
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 S   0  0  0
   -2.5996    2.7004    0.0000 O   0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0
   -3.6383    2.0999    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  8 11  1
 11 12  2
 11 13  2
 11 14  1
M  END
> <Name>
Molecule3191

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3229

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2600

> <KregionPAH_Count>
0

> <Molecular_Weight>
214.2416

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3194
  MOLSOFT 08121118112D

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.2450   -6.3255    0.0000 C   0  0  0
    6.0699   -6.0824    0.0000 C   0  0  0
    5.2721   -6.9788    0.0000 C   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  3
    1.3877   -3.5218    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  3
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  3
   -1.0028    1.5132    0.0000 C   0  0  0
   -0.9971    3.0138    0.0000 C   0  0  0
   -2.2935    3.7700    0.0000 C   0  0  0
   -2.2878    5.2708    0.0000 C   0  0  0
   -0.9844    6.0133    0.0000 C   0  0  0
   -0.9756    7.5132    0.0000 C   0  0  3
    0.0671    8.1071    0.0000 O   0  0  0
   -2.2702    8.2708    0.0000 C   0  0  0
   -3.5736    7.5284    0.0000 C   0  0  0
   -3.5824    6.0284    0.0000 C   0  0  0
   -4.6251    5.4346    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  3
    0.4258   -1.9400    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  1
 10 11  1
 12 11  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 18 17  1
 18 19  1
 18 20  1
 20 21  1
 21 22  1
 16 22  1
 22 23  2
 13 24  1
 24 25  1
 25 26  1
 27 26  1
  9 27  1
 12 27  1
 27 28  1
M  END
> <Name>
Molecule3194

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3232

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4132

> <KregionPAH_Count>
0

> <Molecular_Weight>
384.63765

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3196
  MOLSOFT 08121118112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.8218   -2.1229    0.0000 O   0  5  0
    1.6281   -2.2462    0.0000 N   0  3  0
    1.1385   -3.3418    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 C   0  0  0
   -1.3040    3.5228    0.0000 C   0  0  0
   -1.3071    5.0236    0.0000 C   0  0  0
   -0.2689    5.6254    0.0000 O   0  0  0
   -2.6079    5.7721    0.0000 N   0  0  0
   -2.6111    7.2729    0.0000 N   0  0  0
   -3.9119    8.0215    0.0000 C   0  0  0
   -3.9150    9.5223    0.0000 C   0  0  0
   -5.1285   10.3821    0.0000 O   0  0  0
   -4.6651   11.8087    0.0000 C   0  0  0
   -3.1651   11.8087    0.0000 C   0  0  0
   -2.7015   10.3821    0.0000 C   0  0  0
   -5.5432   13.0226    0.0000 N   0  3  0
   -5.0536   14.1181    0.0000 O   0  0  0
   -6.7369   12.8992    0.0000 O   0  5  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  1
 16 17  2
 17 18  1
 14 18  2
 16 19  1
 19 20  2
 19 21  1
  6 22  2
 22 23  1
  4 23  2
M  CHG  4   1  -1   2   1  19   1  21  -1
M  END
> <Name>
Molecule3196

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3234

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
579

> <KregionPAH_Count>
0

> <Molecular_Weight>
320.21451

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule3198
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.2387    0.8917    0.0000 O   0  0  0
   -2.6061    2.9986    0.0000 C   0  0  0
   -3.9082    3.7448    0.0000 C   0  0  0
   -3.9127    4.9448    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
  9 11  1
  6 12  1
 12 13  1
 13 14  1
 14 15  1
 12 16  1
 16 17  1
 17 18  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule3198

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
1

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3236

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3850

> <KregionPAH_Count>
0

> <Molecular_Weight>
255.27038

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3199
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  7 10  1
 10 11  2
  4 11  1
M  END
> <Name>
Molecule3199

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3237

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3760

> <KregionPAH_Count>
0

> <Molecular_Weight>
153.17844

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3200
  MOLSOFT 08121118112D

 28 29  0  0  0  0  0  0  0  0999 V2000
   14.0368   -2.4174    0.0000 C   0  0  0
   12.9965   -3.0156    0.0000 C   0  0  0
   11.6976   -2.2637    0.0000 N   0  0  0
   11.6967   -0.7629    0.0000 C   0  0  0
   10.6575   -0.1628    0.0000 C   0  0  0
   10.3966   -3.0118    0.0000 C   0  0  0
    9.0977   -2.2599    0.0000 C   0  0  0
    7.7988   -1.5080    0.0000 C   0  0  0
    6.4999   -0.7561    0.0000 C   0  0  0
    6.5016    0.4439    0.0000 C   0  0  0
    7.5399   -0.1575    0.0000 C   0  0  0
    5.1988   -1.5042    0.0000 O   0  0  0
    3.8999   -0.7523    0.0000 C   0  0  0
    3.9016    0.4477    0.0000 O   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  3
    2.5999   -0.3004    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    2.5996   -3.0013    0.0000 C   0  0  0
    1.3010   -3.7520    0.0000 C   0  0  0
    1.3018   -5.2520    0.0000 C   0  0  0
    2.6012   -6.0013    0.0000 C   0  0  0
    3.8998   -5.2506    0.0000 C   0  0  0
    3.8990   -3.7506    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  1
  7  8  3
  8  9  1
  9 10  1
  9 11  1
  9 12  1
 12 13  1
 13 14  2
 15 13  1
 15 16  1
 15 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 17 22  1
 15 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 23 28  1
M  END
> <Name>
Molecule3200

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3238

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
32

> <KregionPAH_Count>
0

> <Molecular_Weight>
385.53959

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3202
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  3
    7.9200   -0.7816    0.0000 C   0  0  0
    7.1654    0.5148    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
   -0.0031   -3.0008    0.0000 C   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  3
   -3.2831   -7.2497    0.0000 C   0  0  0
   -4.0285   -5.9480    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  5  7  1
  8  2  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 13 12  1
  8 13  1
 13 14  1
 14 15  2
 14 16  1
 16 17  1
 18 17  1
 18 19  1
 19 20  1
 18 20  1
M  END
> <Name>
Molecule3202

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3240

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2437

> <KregionPAH_Count>
0

> <Molecular_Weight>
284.305

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
2

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3203
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
    1.6320    3.3741    0.0000 O   0  0  0
    0.8944    2.4276    0.0000 C   0  0  0
   -0.9674    2.4458    0.0000 C   0  0  0
   -1.7247    3.3767    0.0000 O   0  0  0
   -1.2594    0.9674    0.0000 C   0  0  0
   -2.5371    0.2373    0.0000 C   0  0  0
   -2.5371   -1.2229    0.0000 C   0  0  0
   -1.2594   -1.9530    0.0000 C   0  0  0
    0.0000   -1.2229    0.0000 C   0  0  0
    1.2777   -1.9530    0.0000 C   0  0  0
    2.5553   -1.2229    0.0000 C   0  0  0
    2.5553    0.2373    0.0000 C   0  0  0
    1.2777    0.9674    0.0000 C   0  0  0
    0.0000    0.2373    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  2 13  1
 13 14  2
  5 14  1
  9 14  1
M  END
> <Name>
Molecule3203

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3241

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3824

> <KregionPAH_Count>
0

> <Molecular_Weight>
182.17484

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3205
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  6 11  1
 11 12  2
 12 13  1
  4 13  1
 13 14  2
  1 14  1
M  END
> <Name>
Molecule3205

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3243

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3380

> <KregionPAH_Count>
0

> <Molecular_Weight>
179.21726

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3206
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    2.0523   -3.3655    0.0000 O   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  3
    0.0800   -2.0200    0.0000 C   0  0  3
   -0.6769   -2.9512    0.0000 O   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  5 14  1
  9 14  1
  6 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  2 20  1
 15 20  1
M  END
> <Name>
Molecule3206

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3244

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2616

> <KregionPAH_Count>
0

> <Molecular_Weight>
262.30256

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3209
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -4.7428   -1.1993    0.0000 N   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    5.0387   -1.3529    0.0000 N   0  3  0
    6.0772   -0.7516    0.0000 O   0  0  0
    5.0406   -2.5529    0.0000 O   0  5  0
   -2.4915   -1.3190    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  5 13  1
  8 13  1
 10 14  1
 14 15  2
 14 16  1
  6 17  2
  2 17  1
M  CHG  2  14   1  16  -1
M  END
> <Name>
Molecule3209

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3247

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1318

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.2307

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3211
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  4  3  1
  4  5  1
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 10 12  2
  6 12  1
M  END
> <Name>
Molecule3211

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3249

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4297

> <KregionPAH_Count>
0

> <Molecular_Weight>
167.20502

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3213
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  7  9  2
  9 10  1
  9 11  1
 11 12  1
 11 13  2
  4 13  1
 13 14  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3213

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3251

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1802

> <KregionPAH_Count>
0

> <Molecular_Weight>
295.3347

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3216
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3216

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3254

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3861

> <KregionPAH_Count>
0

> <Molecular_Weight>
199.20536

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3217
  MOLSOFT 08121118112D

 31 34  0  0  0  0  0  0  0  0999 V2000
   -5.1933    2.7032    0.0000 C   0  0  0
   -5.1950    1.5032    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.6009   -3.0010    0.0000 O   0  0  0
   -3.9017   -3.7496    0.0000 C   0  0  3
   -5.1983   -2.9951    0.0000 O   0  0  0
   -6.4999   -3.7406    0.0000 C   0  0  3
   -7.7955   -2.9830    0.0000 C   0  0  0
   -7.7897   -1.7830    0.0000 O   0  0  0
   -6.5051   -5.2406    0.0000 C   0  0  3
   -7.5464   -5.8370    0.0000 O   0  0  0
   -5.2086   -5.9951    0.0000 C   0  0  3
   -5.2128   -7.1951    0.0000 O   0  0  0
   -3.9070   -5.2496    0.0000 C   0  0  3
   -2.8699   -5.8532    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    2.6015    2.7002    0.0000 O   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  9  8  1
  9 10  1
 10 11  1
  9 12  1
 12 13  1
 12 14  1
 14 15  1
 14 16  1
  7 16  1
 16 17  1
  5 18  2
 18 19  1
 19 20  2
 19 21  1
 21 22  2
 22 23  1
 22 24  1
 24 25  2
 25 26  1
 26 27  1
 26 28  2
 21 28  1
 28 29  1
 29 30  1
 18 30  1
 30 31  2
  3 31  1
M  END
> <Name>
Molecule3217

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3255

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2496

> <KregionPAH_Count>
0

> <Molecular_Weight>
436.36619

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3218
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.5181   -2.7200    0.0000 C   0  0  0
   -0.5100   -1.5200    0.0000 C   0  0  0
    0.8200   -0.7500    0.0000 C   0  0  0
    2.2900   -1.2100    0.0000 C   0  0  3
    2.6637   -2.3503    0.0000 O   0  0  0
    3.1800    0.0000    0.0000 C   0  0  0
    3.7561   -1.0527    0.0000 C   0  0  0
    3.7724    1.0436    0.0000 C   0  0  0
    2.2900    1.2500    0.0000 C   0  0  0
    0.8200    0.7900    0.0000 C   0  0  0
   -0.5100    1.5500    0.0000 C   0  0  0
   -0.5081    2.7500    0.0000 O   0  0  0
   -1.8500    0.7900    0.0000 C   0  0  3
   -2.8774    0.1699    0.0000 C   0  0  0
   -1.8176    1.9896    0.0000 O   0  0  0
   -1.8500   -0.7200    0.0000 C   0  0  0
   -2.8300   -1.9100    0.0000 C   0  0  0
   -3.3600   -0.4800    0.0000 C   0  0  0
  1  2  1
  2  3  2
  4  3  1
  4  5  1
  4  6  1
  6  7  1
  6  8  1
  6  9  1
  9 10  2
  3 10  1
 10 11  1
 11 12  2
 13 11  1
 13 14  1
 13 15  1
 13 16  1
  2 16  1
 16 17  1
 17 18  1
 16 18  1
M  END
> <Name>
Molecule3218

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3256

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4175

> <KregionPAH_Count>
0

> <Molecular_Weight>
248.3175

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3221
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -0.9983   -2.2606    0.0000 O   0  5  0
   -0.4010   -1.2198    0.0000 N   0  3  0
    1.0861   -1.2198    0.0000 C   0  0  0
    1.8547   -2.5064    0.0000 C   0  0  0
    3.3418   -2.5064    0.0000 C   0  0  0
    4.0937   -1.2198    0.0000 C   0  0  0
    5.5976   -1.2198    0.0000 C   0  0  0
    6.3495    0.0668    0.0000 C   0  0  0
    5.5976    1.3869    0.0000 C   0  0  0
    4.0937    1.3869    0.0000 C   0  0  0
    3.3418    0.0668    0.0000 C   0  0  0
    1.8547    0.0668    0.0000 C   0  0  0
    1.0861    1.3869    0.0000 C   0  0  0
   -0.4010    1.3869    0.0000 C   0  0  0
   -1.1529    0.0668    0.0000 C   0  0  0
   -2.6567    0.0668    0.0000 C   0  0  0
   -3.4087    1.3869    0.0000 C   0  0  0
   -2.6567    2.6735    0.0000 C   0  0  0
   -3.4087    3.9768    0.0000 C   0  0  0
   -2.6567    5.2634    0.0000 C   0  0  0
   -1.1529    5.2634    0.0000 C   0  0  0
   -0.4010    3.9768    0.0000 C   0  0  0
   -1.1529    2.6735    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
  3 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 14 23  1
 18 23  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3221

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3259

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3920

> <KregionPAH_Count>
0

> <Molecular_Weight>
295.33402

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
3

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3222
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
M  END
> <Name>
Molecule3222

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3260

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
67

> <KregionPAH_Count>
0

> <Molecular_Weight>
118.13109

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3223
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.0330   -4.0684    0.0000 N   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.3560   -1.3452    0.0000 O   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
  4 13  1
  7 13  1
M  END
> <Name>
Molecule3223

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3261

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3281

> <KregionPAH_Count>
0

> <Molecular_Weight>
176.21508

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3224
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -2.5769    1.7563    0.0000 C   0  0  0
   -3.7271    2.0986    0.0000 N   0  0  0
   -2.7365    3.5760    0.0000 C   0  0  3
   -1.3935    2.9212    0.0000 C   0  0  0
   -1.0913    1.5110    0.0000 C   0  0  0
   -1.9978    0.3693    0.0000 C   0  0  0
   -3.4585    0.3693    0.0000 C   0  0  3
   -4.4154    1.5110    0.0000 C   0  0  3
   -5.4059    2.4008    0.0000 O   0  0  0
   -4.0796    2.9212    0.0000 C   0  0  3
    0.3789    1.2178    0.0000 O   0  0  0
    0.8613   -0.2034    0.0000 C   0  0  0
    0.0698   -1.1054    0.0000 O   0  0  0
    2.3331   -0.4972    0.0000 C   0  0  3
    3.3207    0.6329    0.0000 C   0  0  0
    2.9337    1.7688    0.0000 O   0  0  0
    2.8155   -1.9184    0.0000 C   0  0  0
    4.2861   -2.2141    0.0000 C   0  0  0
    4.7653   -3.6355    0.0000 C   0  0  0
    3.7740   -4.7612    0.0000 C   0  0  0
    2.3034   -4.4656    0.0000 C   0  0  0
    1.8242   -3.0442    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  5  6  1
  7  6  1
  7  2  1
  7  8  1
  8  9  1
 10  9  1
  3 10  1
  8 10  1
  5 11  1
 11 12  1
 12 13  2
 14 12  1
 14 15  1
 15 16  1
 14 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
M  END
> <Name>
Molecule3224

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3262

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4313

> <KregionPAH_Count>
0

> <Molecular_Weight>
303.35294

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3225
  MOLSOFT 08121118112D

 44 47  0  0  0  0  0  0  0  0999 V2000
    4.1576    8.0835    0.0000 C   0  0  0
    5.1962    7.4825    0.0000 C   0  0  0
    4.1563    6.8837    0.0000 C   0  0  0
    5.1947    6.2825    0.0000 C   0  0  0
    6.4972    8.2309    0.0000 S   0  0  0
    7.5371    8.8298    0.0000 O   0  0  0
    6.4984    9.2309    0.0000 O   0  0  0
    7.7962    7.4793    0.0000 C   0  0  0
    9.0972    8.2276    0.0000 C   0  0  3
    9.0960    9.7284    0.0000 C   0  0  0
    7.7961   10.4787    0.0000 C   0  0  0
    6.4956    9.7311    0.0000 C   0  0  0
    5.1980   10.4836    0.0000 C   0  0  0
    5.2009   11.9836    0.0000 C   0  0  0
    6.5013   12.7311    0.0000 C   0  0  0
    7.7989   11.9787    0.0000 C   0  0  0
   10.3970    7.4774    0.0000 C   0  0  0
   11.2628    7.9778    0.0000 O   0  0  0
   10.3982    5.9766    0.0000 N   0  0  0
   11.6981    5.2264    0.0000 C   0  0  3
   12.9960    5.9801    0.0000 C   0  0  0
   12.9931    7.4809    0.0000 C   0  0  0
   14.2032    8.3455    0.0000 C   0  0  0
   13.7340    9.7703    0.0000 N   0  0  0
   12.2340    9.7644    0.0000 C   0  0  0
   11.7762    8.3359    0.0000 N   0  0  0
   11.6993    3.7256    0.0000 C   0  0  0
   10.8335    3.2252    0.0000 O   0  0  0
   12.9992    2.9754    0.0000 N   0  0  0
   13.0004    1.4745    0.0000 C   0  0  3
   11.6994    0.7262    0.0000 C   0  0  0
   10.4004    1.4778    0.0000 C   0  0  0
   10.3986    2.9779    0.0000 C   0  0  0
    9.0988    3.7264    0.0000 C   0  0  0
    7.8006    2.9750    0.0000 C   0  0  0
    7.8022    1.4750    0.0000 C   0  0  0
    9.1021    0.7264    0.0000 C   0  0  0
   14.3002    0.7243    0.0000 C   0  0  3
   15.3392    1.3248    0.0000 O   0  0  0
   14.3014   -0.7765    0.0000 C   0  0  3
   13.2625   -1.3770    0.0000 O   0  0  0
   15.6013   -1.5267    0.0000 C   0  0  0
   16.2750   -2.7785    0.0000 C   0  0  0
   17.0220   -1.4777    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  5  7  2
  5  8  1
  9  8  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
  9 17  1
 17 18  2
 17 19  1
 20 19  1
 20 21  1
 21 22  1
 22 23  2
 23 24  1
 24 25  1
 25 26  2
 22 26  1
 20 27  1
 27 28  2
 27 29  1
 30 29  1
 30 31  1
 31 32  1
 32 33  1
 33 34  1
 34 35  1
 35 36  1
 36 37  1
 32 37  1
 30 38  1
 38 39  1
 38 40  1
 40 41  1
 40 42  1
 42 43  1
 43 44  1
 42 44  1
M  END
> <Name>
Molecule3225

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3263

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
800

> <KregionPAH_Count>
0

> <Molecular_Weight>
630.8383

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3228
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -9.0967    3.7462    0.0000 N   0  3  0
   -9.0951    4.9462    0.0000 O   0  0  0
  -10.1370    3.1480    0.0000 O   0  5  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 13 16  1
 16 17  2
 16 18  1
  7 19  1
 19 20  2
  4 20  1
M  CHG  2  16   1  18  -1
M  END
> <Name>
Molecule3228

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3266

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2530

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.31044

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3229
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987   -1.5004    0.0000 C   0  0  0
   -3.9511   -0.8815    0.0000 N   0  0  0
   -4.9530   -1.9978    0.0000 N   0  0  0
   -4.2010   -3.2957    0.0000 N   0  0  0
   -2.7343   -2.9815    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 11 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 13 17  2
M  END
> <Name>
Molecule3229

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3267

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1795

> <KregionPAH_Count>
0

> <Molecular_Weight>
233.18357

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3230
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    4.9350    0.3883    0.0000 O   0  0  0
    4.2400   -0.5900    0.0000 C   0  0  0
    4.8800   -2.0000    0.0000 C   0  0  0
    4.0000   -3.2600    0.0000 C   0  0  0
    2.4500   -3.1200    0.0000 C   0  0  0
    1.8000   -1.7200    0.0000 C   0  0  0
    0.2600   -1.5800    0.0000 O   0  0  0
   -0.3500   -0.1800    0.0000 C   0  0  0
   -1.9000    0.0000    0.0000 C   0  0  0
   -3.0300   -1.1000    0.0000 C   0  0  3
   -3.3300   -2.6100    0.0000 C   0  0  0
   -4.8600   -2.8000    0.0000 C   0  0  0
   -5.5100   -1.4000    0.0000 O   0  0  0
   -4.3800   -0.3300    0.0000 C   0  0  3
   -4.0800    1.1300    0.0000 O   0  0  0
   -2.5400    1.3200    0.0000 C   0  0  0
   -1.6600    2.6000    0.0000 C   0  0  0
   -0.1300    2.4500    0.0000 C   0  0  0
    0.5700    3.4247    0.0000 O   0  0  0
    0.5000    1.0500    0.0000 C   0  0  0
    2.0400    0.9300    0.0000 C   0  0  0
    2.7188    1.9196    0.0000 O   0  0  0
    2.7000   -0.4500    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
 10  9  1
 10 11  1
 11 12  1
 12 13  1
 14 13  1
 10 14  1
 14 15  1
 15 16  1
  9 16  1
 16 17  2
 17 18  1
 18 19  1
 18 20  2
  8 20  1
 20 21  1
 21 22  2
 21 23  1
  2 23  1
  6 23  2
M  END
> <Name>
Molecule3230

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3268

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3769

> <KregionPAH_Count>
0

> <Molecular_Weight>
312.27357

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3231
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -2.3421   -3.1476    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.5205   -6.1100    0.0000 C   0  0  0
   -2.0570   -7.5366    0.0000 S   0  0  0
   -0.5570   -7.5366    0.0000 C   0  0  0
   -0.0934   -6.1100    0.0000 C   0  0  0
    0.3262   -8.7469    0.0000 N   0  3  0
    1.5194   -8.6198    0.0000 O   0  0  0
   -0.1600   -9.8440    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  2
 12 16  1
 15 17  1
 17 18  2
 17 19  1
M  CHG  2  17   1  19  -1
M  END
> <Name>
Molecule3231

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3269

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3142

> <KregionPAH_Count>
0

> <Molecular_Weight>
278.28379

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3232
  MOLSOFT 08121118112D

 20 24  0  0  0  0  0  0  0  0999 V2000
   -3.6300   -2.0900    0.0000 C   0  0  0
   -2.0400   -2.7400    0.0000 C   0  0  0
   -1.0100   -1.3600    0.0000 C   0  0  0
    0.4400   -1.1500    0.0000 C   0  0  0
    1.3700   -2.3400    0.0000 C   0  0  0
    2.8500   -2.1400    0.0000 C   0  0  0
    3.4200   -0.7500    0.0000 C   0  0  0
    4.9100   -0.5400    0.0000 C   0  0  0
    5.4900    0.8300    0.0000 C   0  0  0
    4.5400    2.0000    0.0000 C   0  0  0
    3.0600    1.8000    0.0000 C   0  0  0
    2.5000    0.4100    0.0000 C   0  0  0
    1.0100    0.2000    0.0000 C   0  0  0
    0.0800    1.3900    0.0000 C   0  0  0
   -1.3700    1.1800    0.0000 C   0  0  0
   -2.2900    2.3700    0.0000 C   0  0  0
   -3.7800    2.1600    0.0000 C   0  0  0
   -4.3400    0.7600    0.0000 C   0  0  0
   -3.4200   -0.3900    0.0000 C   0  0  0
   -1.9300   -0.1800    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
  4 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
  1 19  1
 19 20  2
  3 20  1
 15 20  1
M  END
> <Name>
Molecule3232

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3270

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
360

> <KregionPAH_Count>
0

> <Molecular_Weight>
252.30928

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3233
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.8218   -2.1229    0.0000 O   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    1.1385   -3.3418    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 N   0  3  0
   -1.0432    3.3727    0.0000 O   0  0  0
    1.0350    3.3761    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  4  8  2
  6  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule3233

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3271

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1925

> <KregionPAH_Count>
0

> <Molecular_Weight>
157.08102

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3234
  MOLSOFT 08121118112D

  9 10  0  0  0  0  0  0  0  0999 V2000
    3.2676   -2.7548    0.0000 C   0  0  0
    4.0197   -1.4569    0.0000 O   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  3
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  1  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
M  END
> <Name>
Molecule3234

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3272

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
326

> <KregionPAH_Count>
0

> <Molecular_Weight>
120.14852

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3235
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6903    8.0763    0.0000 C   0  0  0
    2.6467    7.4840    0.0000 N   0  0  0
    1.6121    8.0920    0.0000 C   0  0  0
    2.6346    5.9832    0.0000 C   0  0  0
    1.3293    5.2425    0.0000 C   0  0  0
    1.3173    3.7417    0.0000 C   0  0  0
    0.0120    3.0009    0.0000 N   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  8 21  1
 16 21  1
M  END
> <Name>
Molecule3235

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3273

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
645

> <KregionPAH_Count>
0

> <Molecular_Weight>
279.37944

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3236
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 O   0  0  0
   -0.0031    3.0008    0.0000 N   0  0  0
   -1.0432    3.5993    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  2  8  1
  4  9  1
  9 10  2
M  END
> <Name>
Molecule3236

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3274

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1770

> <KregionPAH_Count>
0

> <Molecular_Weight>
144.17168

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3237
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
    0.0031    3.0008    0.0000 N   0  3  0
    1.0432    3.5994    0.0000 O   0  0  0
   -1.0351    3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
  7 14  1
 14 15  2
  4 15  1
 14 16  1
 16 17  2
 16 18  1
  6 19  1
 19 20  2
 19 21  1
M  CHG  6   1  -1   2   1  16   1  18  -1  19   1  21  -1
M  END
> <Name>
Molecule3237

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3275

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3379

> <KregionPAH_Count>
0

> <Molecular_Weight>
289.20047

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
3

> <triazene_Count>
0

$$$$
Molecule3238
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 O   0  5  0
   -1.2964    1.4973    0.0000 N   0  3  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3238

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3276

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3821

> <KregionPAH_Count>
0

> <Molecular_Weight>
145.15798

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3239
  MOLSOFT 08121118112D

 20 24  0  0  0  0  0  0  0  0999 V2000
    1.8032   -3.1233    0.0000 C   0  0  0
    2.4133   -1.7530    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.5981    1.5000    0.0000 C   0  0  0
    2.5981    3.0000    0.0000 C   0  0  0
    1.2990    3.7500    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5085   -1.7165    0.0000 C   0  0  0
   -2.3518   -3.2083    0.0000 C   0  0  0
   -3.5649   -4.0900    0.0000 C   0  0  0
   -3.4082   -5.5818    0.0000 C   0  0  0
   -2.0379   -6.1920    0.0000 C   0  0  0
   -0.8243   -5.3103    0.0000 C   0  0  0
   -0.9815   -3.8184    0.0000 C   0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  4  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 18 19  1
  1 19  1
 19 20  2
  3 20  1
 11 20  1
M  END
> <Name>
Molecule3239

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3277

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2644

> <KregionPAH_Count>
0

> <Molecular_Weight>
252.30928

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3241
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -4.9772    1.1245    0.0000 C   0  0  0
   -4.3776    0.0850    0.0000 C   0  0  0
   -5.5776    0.0856    0.0000 C   0  0  0
   -4.9782   -0.9538    0.0000 O   0  0  0
   -2.8792    0.0850    0.0000 C   0  0  3
   -2.0045   -1.1298    0.0000 C   0  0  0
   -0.5831   -0.6682    0.0000 C   0  0  0
    0.7168   -1.4214    0.0000 C   0  0  0
    1.9924   -0.6682    0.0000 C   0  0  0
    3.3044   -1.4214    0.0000 C   0  0  0
    4.6043   -0.6682    0.0000 C   0  0  0
    4.6043    0.8382    0.0000 C   0  0  0
    5.6440    1.4374    0.0000 O   0  0  0
    3.3044    1.5915    0.0000 O   0  0  0
    1.9924    0.8382    0.0000 C   0  0  0
    0.7168    1.5915    0.0000 C   0  0  0
   -0.5831    0.8382    0.0000 C   0  0  0
   -2.0045    1.2999    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  5  2  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 12 14  1
 14 15  1
  9 15  2
 15 16  1
 16 17  2
  7 17  1
 17 18  1
  5 18  1
M  END
> <Name>
Molecule3241

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3279

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4186

> <KregionPAH_Count>
0

> <Molecular_Weight>
246.25856

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3243
  MOLSOFT 08121118112D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   14.2999    1.9500    0.0000 O   0  0  0
   15.5999    0.0000    0.0000 N   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.2393    0.5997    0.0000 O   0  0  0
   15.6030   -1.5008    0.0000 C   0  0  0
   16.9038   -2.2494    0.0000 C   0  0  0
   16.9063   -3.4494    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  1
 15 16  1
 16 17  1
 14 18  1
 18 19  1
 19 20  1
M  END
> <Name>
Molecule3243

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3281

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1115

> <KregionPAH_Count>
0

> <Molecular_Weight>
287.43812

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3246
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  2
  4 10  1
M  END
> <Name>
Molecule3246

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3284

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1314

> <KregionPAH_Count>
0

> <Molecular_Weight>
137.17904

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3249
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.6903    8.0763    0.0000 C   0  0  0
    2.6467    7.4840    0.0000 N   0  0  0
    1.6121    8.0920    0.0000 C   0  0  0
    2.6346    5.9832    0.0000 C   0  0  0
    1.3293    5.2425    0.0000 C   0  0  0
    1.3173    3.7417    0.0000 C   0  0  0
    0.0120    3.0009    0.0000 N   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.6098   -3.0009    0.0000 N   0  3  0
    3.6534   -3.5933    0.0000 O   0  0  0
    1.5752   -3.6089    0.0000 O   0  5  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  8 21  1
 16 21  1
 17 22  1
 22 23  2
 22 24  1
M  CHG  2  22   1  24  -1
M  END
> <Name>
Molecule3249

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3287

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2406

> <KregionPAH_Count>
0

> <Molecular_Weight>
324.377

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3250
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.0687   -2.9729    0.0000 C   0  0  0
    2.9374   -2.5729    0.0000 C   0  0  0
    2.6690   -1.1314    0.0000 C   0  0  3
    3.3508    0.0290    0.0000 O   0  0  0
    2.6690    1.2040    0.0000 C   0  0  3
    2.9430    2.6442    0.0000 C   0  0  0
    2.0341    3.4277    0.0000 O   0  0  0
    4.3599    3.1391    0.0000 O   0  0  0
    4.5843    4.3180    0.0000 C   0  0  0
    1.2910    1.2040    0.0000 C   0  0  0
    0.6921    2.2438    0.0000 O   0  0  0
    0.6092    0.0290    0.0000 N   0  0  0
    1.2910   -1.1314    0.0000 C   0  0  3
    1.9196   -2.1536    0.0000 C   0  0  0
    0.0912   -1.1074    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  5  4  1
  3  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  5 10  1
 10 11  2
 10 12  1
 13 12  1
  3 13  1
 13 14  1
 13 15  1
M  END
> <Name>
Molecule3250

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3288

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2715

> <KregionPAH_Count>
0

> <Molecular_Weight>
215.20322

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3251
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.2483    0.9031    0.0000 C   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.1918    3.8285    0.0000 N   0  0  0
    2.5849    4.8637    0.0000 O   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  8 13  1
 13 14  2
 14 15  1
 15 16  2
  2 16  1
  7 16  1
M  END
> <Name>
Molecule3251

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3289

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1930

> <KregionPAH_Count>
0

> <Molecular_Weight>
214.2233

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3252
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
M  END
> <Name>
Molecule3252

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3290

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3332

> <KregionPAH_Count>
0

> <Molecular_Weight>
145.15798

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3254
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  7  9  2
  2  9  1
M  END
> <Name>
Molecule3254

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3292

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
695

> <KregionPAH_Count>
0

> <Molecular_Weight>
123.15246

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3255
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
   -0.9991    2.7132    0.0000 N   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  2 10  2
  6 10  1
M  END
> <Name>
Molecule3255

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3293

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1100

> <KregionPAH_Count>
0

> <Molecular_Weight>
135.12669

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3256
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  7  9  2
  2  9  1
M  END
> <Name>
Molecule3256

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3294

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
459

> <KregionPAH_Count>
0

> <Molecular_Weight>
122.16769

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3257
  MOLSOFT 08121118112D

 23 28  0  0  0  0  0  0  0  0999 V2000
    2.5926    0.0000    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  0
   -3.8972    5.2500    0.0000 C   0  0  0
   -2.5981    6.0000    0.0000 C   0  0  0
   -2.5981    7.5000    0.0000 C   0  0  0
   -1.2991    8.2500    0.0000 C   0  0  0
   -0.0001    7.5000    0.0000 C   0  0  0
    0.0000    6.0000    0.0000 C   0  0  0
   -1.2991    5.2500    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  1  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  6 15  1
 10 15  1
  7 16  1
 16 17  2
  4 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
  2 23  1
 18 23  1
M  END
> <Name>
Molecule3257

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3295

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1020

> <KregionPAH_Count>
1

> <Molecular_Weight>
294.34596

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3258
  MOLSOFT 08121118112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 O   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   11.6999    1.9500    0.0000 O   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.0393    0.5997    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  2
M  END
> <Name>
Molecule3258

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3296

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
458

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.21576

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3261
  MOLSOFT 08121118112D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -0.6543   -7.9876    0.0000 C   0  0  0
    0.4017   -8.5576    0.0000 C   0  0  0
    1.6799   -7.7711    0.0000 N   0  0  0
    3.0014   -8.4825    0.0000 C   0  0  0
    3.0470   -9.9827    0.0000 C   0  0  0
    4.1036  -10.5515    0.0000 Cl  0  0  0
    1.6343   -6.2710    0.0000 C   0  0  0
    0.3129   -5.5595    0.0000 C   0  0  0
    0.2673   -4.0594    0.0000 C   0  0  0
   -1.0542   -3.3479    0.0000 N   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 N   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 N   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  3  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 12 17  1
 17 18  2
 18 19  1
 19 20  2
 11 20  1
 20 21  1
 21 22  2
 22 23  1
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 27 28  1
 19 28  1
 23 28  2
M  END
> <Name>
Molecule3261

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3299

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4257

> <KregionPAH_Count>
0

> <Molecular_Weight>
392.9244

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3263
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 P   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
    2.6000   -1.5007    0.0000 C   0  0  0
    1.5611   -2.1014    0.0000 O   0  0  0
    2.6028    1.5300    0.0000 C   0  0  0
    3.6428    2.1286    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  1
  3  8  1
  8  9  1
M  END
> <Name>
Molecule3263

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3301

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3984

> <KregionPAH_Count>
0

> <Molecular_Weight>
156.11738

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3264
  MOLSOFT 08121118112D

 45 52  0  0  0  0  0  0  0  0999 V2000
   -2.5777   -6.2117    0.0000 C   0  0  0
   -1.5580   -6.8443    0.0000 O   0  0  0
   -0.2400   -6.1400    0.0000 C   0  0  0
    1.2000   -6.9600    0.0000 C   0  0  0
    2.5800   -6.1000    0.0000 C   0  0  0
    2.5700   -4.6300    0.0000 C   0  0  0
    3.9000   -3.6700    0.0000 C   0  0  0
    4.4100   -2.2700    0.0000 C   0  0  3
    5.9300   -2.2000    0.0000 N   0  0  0
    6.5764   -3.2110    0.0000 C   0  0  0
    6.5600   -0.8500    0.0000 C   0  0  0
    5.7700    0.4000    0.0000 C   0  0  0
    4.2000    0.2800    0.0000 C   0  0  0
    3.3400    1.6600    0.0000 C   0  0  0
    1.9100    1.5700    0.0000 C   0  0  0
    0.8083    2.5496    0.0000 O   0  0  0
   -0.1412    2.2357    0.0000 C   0  0  0
    1.2400    0.2800    0.0000 C   0  0  0
   -1.5500    0.7500    0.0000 O   0  0  0
   -1.5300    2.9000    0.0000 C   0  0  0
   -0.3100    3.6400    0.0000 C   0  0  0
    1.0800    3.2100    0.0000 O   0  0  0
    1.8700    4.3600    0.0000 C   0  0  0
    1.0800    5.4800    0.0000 O   0  0  0
   -0.3100    5.0700    0.0000 C   0  0  0
   -1.5300    5.7800    0.0000 C   0  0  0
   -2.7700    5.0700    0.0000 C   0  0  0
   -4.0300    5.7800    0.0000 C   0  0  0
   -5.2500    5.0700    0.0000 C   0  0  0
   -5.2500    3.6400    0.0000 N   0  0  0
   -6.2872    3.0364    0.0000 C   0  0  0
   -4.0300    2.9000    0.0000 C   0  0  3
   -4.7500    1.3100    0.0000 C   0  0  0
   -3.9100   -0.2400    0.0000 C   0  0  0
   -4.4500   -1.6300    0.0000 C   0  0  0
   -3.5500   -2.8100    0.0000 C   0  0  0
   -2.0000   -2.5800    0.0000 C   0  0  0
   -1.5000   -3.9600    0.0000 O   0  0  0
   -0.2200   -4.7200    0.0000 C   0  0  0
    1.0100   -3.9100    0.0000 C   0  0  0
   -1.4500   -1.2200    0.0000 C   0  0  0
   -2.4500    0.0000    0.0000 C   0  0  0
   -2.7700    3.6400    0.0000 C   0  0  0
    2.0200   -1.0100    0.0000 C   0  0  0
    3.6200   -0.9400    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  8  7  1
  8  9  1
  9 10  1
  9 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 16 17  1
 15 18  2
 18 19  1
 19 20  1
 20 21  2
 21 22  1
 22 23  1
 23 24  1
 24 25  1
 21 25  1
 25 26  2
 26 27  1
 27 28  1
 28 29  1
 29 30  1
 30 31  1
 32 30  1
 32 33  1
 33 34  1
 34 35  2
 35 36  1
 36 37  2
 37 38  1
 38 39  1
  3 39  1
 39 40  2
  6 40  1
 37 41  1
 41 42  2
 34 42  1
 32 43  1
 20 43  1
 27 43  2
 18 44  1
 44 45  2
  8 45  1
 13 45  1
M  END
> <Name>
Molecule3264

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3303

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4089

> <KregionPAH_Count>
0

> <Molecular_Weight>
606.70741

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3265
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
M  END
> <Name>
Molecule3265

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3304

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2650

> <KregionPAH_Count>
0

> <Molecular_Weight>
118.09133

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3266
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
M  END
> <Name>
Molecule3266

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3305

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
946

> <KregionPAH_Count>
0

> <Molecular_Weight>
75.10966

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3267
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    6.2384   -0.9019    0.0000 C   0  0  0
    5.1988   -1.5012    0.0000 C   0  0  0
    3.8990   -0.7508    0.0000 N   0  0  0
    3.9026    0.7500    0.0000 C   0  0  0
    4.9429    1.3482    0.0000 C   0  0  0
    2.5988   -1.5004    0.0000 S   0  0  0
    3.6377   -2.1009    0.0000 O   0  0  0
    2.5984   -2.7004    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  6  8  2
  6  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
  9 15  1
M  END
> <Name>
Molecule3267

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3306

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2138

> <KregionPAH_Count>
0

> <Molecular_Weight>
228.31123

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3269
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0
   -1.3064    4.9494    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  5  9  2
  9 10  1
 10 11  2
  3 11  1
 11 12  1
M  END
> <Name>
Molecule3269

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3308

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3960

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.20107

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3274
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.2387   -0.8917    0.0000 O   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    3.8933    0.7554    0.0000 C   0  0  0
    2.8522    1.3521    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
   -1.0536    2.0744    0.0000 O   0  0  0
    1.2999    2.2084    0.0000 C   0  0  0
    2.3394    1.6089    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  3
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  7  6  1
  7  8  1
  9  8  1
  9 10  1
  9 11  1
 11 12  1
  9 13  1
 13 14  1
 13 15  1
 15 16  1
 15 17  1
  7 17  1
 17 18  1
M  END
> <Name>
Molecule3274

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3313

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2595

> <KregionPAH_Count>
0

> <Molecular_Weight>
267.27624

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3275
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    4.8506   -1.2602    0.0000 S   0  0  0
    4.0872    0.0320    0.0000 S   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 S   0  0  0
    6.3513   -1.2462    0.0000 C   0  0  0
    7.2076   -2.4317    0.0000 N   0  0  0
    8.6290   -1.9735    0.0000 C   0  0  0
    9.9247   -2.7371    0.0000 C   0  0  0
   11.2361   -1.9692    0.0000 C   0  0  0
   11.2336   -0.4742    0.0000 C   0  0  0
    9.9197    0.2894    0.0000 C   0  0  0
    8.6265   -0.4785    0.0000 C   0  0  0
    7.2036   -0.0251    0.0000 S   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
  3 11  1
  1 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 19 20  1
 12 20  1
M  END
> <Name>
Molecule3275

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3314

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3414

> <KregionPAH_Count>
0

> <Molecular_Weight>
332.48672

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3276
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
   -0.0031    3.0008    0.0000 O   0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0
   -1.3064    4.9494    0.0000 O   0  0  0
   -2.3421    3.1476    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  4  3  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  4  9  1
 10  9  1
 10 11  1
 10 12  1
  2 12  1
M  END
> <Name>
Molecule3276

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3315

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2459

> <KregionPAH_Count>
0

> <Molecular_Weight>
174.19436

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3277
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.1385   -3.3418    0.0000 Cl  0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
    2.8218   -2.1229    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  3  8  1
  2  9  1
M  END
> <Name>
Molecule3277

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3316

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1928

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.97417

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3281
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 S   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    6.5000    1.9500    0.0000 N   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  8  9  2
  8 10  1
M  END
> <Name>
Molecule3281

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3320

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1693

> <KregionPAH_Count>
0

> <Molecular_Weight>
163.23792

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3283
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.8264   -2.1154    0.0000 C   0  0  0
    1.6332   -2.2426    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.6281   -2.2462    0.0000 C   0  0  0
   -1.1385   -3.3418    0.0000 Cl  0  0  0
   -2.8218   -2.1229    0.0000 Cl  0  0  0
   -2.3548    0.7651    0.0000 Cl  0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  1
  9 11  1
  7 12  1
M  END
> <Name>
Molecule3283

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3322

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1341

> <KregionPAH_Count>
0

> <Molecular_Weight>
231.4611

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
5

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3285
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
    2.5972    1.5031    0.0000 N   0  3  0
    2.5955    2.7031    0.0000 O   0  0  0
    3.6375    0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
  5 11  1
 11 12  2
 11 13  1
  3 14  1
 14 15  2
 14 16  1
M  CHG  6   8   1  10  -1  11   1  13  -1  14   1  16  -1
M  END
> <Name>
Molecule3285

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3324

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1413

> <KregionPAH_Count>
0

> <Molecular_Weight>
227.1311

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
3

> <triazene_Count>
0

$$$$
Molecule3286
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -2.0337    3.6184    0.0000 O   0  0  0
   -0.9971    3.0138    0.0000 N   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  3 11  2
  7 11  1
M  END
> <Name>
Molecule3286

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3325

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1305

> <KregionPAH_Count>
0

> <Molecular_Weight>
151.1261

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3288
  MOLSOFT 08121118112D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -3.5849    8.1344    0.0000 C   0  0  0
   -2.5508    7.5255    0.0000 N   0  0  0
   -1.5067    8.1169    0.0000 C   0  0  0
   -2.5627    6.0247    0.0000 C   0  0  0
   -1.2694    5.2632    0.0000 C   0  0  0
   -1.2813    3.7624    0.0000 C   0  0  0
    0.0120    3.0009    0.0000 N   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 Cl  0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.6098    3.0009    0.0000 N   0  3  0
    3.6534    3.5933    0.0000 O   0  0  0
    1.5752    3.6089    0.0000 O   0  5  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  2
 20 21  1
 21 22  2
  8 22  1
 16 22  1
 21 23  1
 23 24  2
 23 25  1
M  CHG  2  23   1  25  -1
M  END
> <Name>
Molecule3288

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3327

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
156

> <KregionPAH_Count>
0

> <Molecular_Weight>
358.82206

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3289
  MOLSOFT 08121118112D

 20 24  0  0  0  0  0  0  0  0999 V2000
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 N   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  4 18  1
 18 19  1
  8 19  1
 19 20  2
 11 20  1
 15 20  1
M  END
> <Name>
Molecule3289

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3328

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
223

> <KregionPAH_Count>
1

> <Molecular_Weight>
253.29734

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3290
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  1
  7  9  2
  2  9  1
M  END
> <Name>
Molecule3290

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3329

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
174

> <KregionPAH_Count>
0

> <Molecular_Weight>
145.55035

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3291
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
M  END
> <Name>
Molecule3291

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3330

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3736

> <KregionPAH_Count>
0

> <Molecular_Weight>
143.18516

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3292
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -6.0400   -0.7593    0.0000 O   0  5  0
   -4.9998   -1.3577    0.0000 N   0  3  0
   -4.9984   -2.5577    0.0000 O   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4670    3.0404    0.0000 N   0  3  0
    3.5033    3.6454    0.0000 O   0  0  0
    1.4251    3.6357    0.0000 O   0  5  0
   -2.4915   -1.3190    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  7 15  1
 10 15  1
 14 16  1
 16 17  2
 16 18  1
  8 19  2
  4 19  1
M  CHG  4   1  -1   2   1  16   1  18  -1
M  END
> <Name>
Molecule3292

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3331

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3749

> <KregionPAH_Count>
0

> <Molecular_Weight>
256.21362

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule3293
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 Cl  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
M  END
> <Name>
Molecule3293

> <AcidHalide_Count>
1

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3332

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3767

> <KregionPAH_Count>
0

> <Molecular_Weight>
170.59298

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3294
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.5972    1.5031    0.0000 O   0  0  0
    2.5955    2.7031    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  4  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
  3 11  1
 11 12  2
  9 13  1
M  END
> <Name>
Molecule3294

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3333

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2671

> <KregionPAH_Count>
0

> <Molecular_Weight>
182.1733

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3297
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
    3.7464    3.8962    0.0000 O   0  5  0
    4.1078    2.7520    0.0000 N   0  3  0
    5.2796    2.4932    0.0000 O   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  0
   -3.6811    0.3133    0.0000 C   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    1.1095   -0.5221    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  4 18  1
 17 19  1
  6 19  2
 13 19  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3297

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3336

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2830

> <KregionPAH_Count>
0

> <Molecular_Weight>
247.24816

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3298
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.8218   -2.1229    0.0000 O   0  5  0
    1.6281   -2.2462    0.0000 N   0  3  0
    1.1385   -3.3418    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  4  8  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3298

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3337

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
275

> <KregionPAH_Count>
0

> <Molecular_Weight>
115.13045

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3299
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -4.7047   -3.5152    0.0000 C   0  0  0
   -4.7184   -2.3153    0.0000 C   0  0  0
   -5.7645   -1.7275    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    4.0907    0.0732    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
 15 16  1
 16 17  2
  7 17  1
 11 17  1
  8 18  2
  4 18  1
M  END
> <Name>
Molecule3299

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3338

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3288

> <KregionPAH_Count>
0

> <Molecular_Weight>
234.33551

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3300
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    5.1969   -1.5008    0.0000 C   0  0  0
    4.1568   -2.0994    0.0000 O   0  0  0
    6.2351   -2.1026    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 N   0  0  0
    8.8394    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  6 10  1
 10 11  2
 10 12  1
 12 13  1
M  END
> <Name>
Molecule3300

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3339

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
323

> <KregionPAH_Count>
0

> <Molecular_Weight>
189.16924

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3301
  MOLSOFT 08121118112D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.2604    4.6358    0.0000 C   0  0  0
    3.3007    4.0378    0.0000 C   0  0  3
    4.5988    4.7911    0.0000 C   0  0  0
    4.5964    6.2919    0.0000 C   0  0  0
    5.8945    7.0453    0.0000 C   0  0  0
    5.8925    8.2453    0.0000 O   0  0  0
    6.9348    6.4473    0.0000 O   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    0.8030   -0.3650    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  3
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  3
   -5.2209   -2.4390    0.0000 O   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3
   -1.6930    0.8167    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    2.0413    2.9885    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  2  8  1
  8  9  1
  9 10  1
 11 10  1
 11 12  1
 12 13  1
 13 14  1
 15 14  1
 15 16  1
 17 16  1
 17 18  1
 17 19  1
 19 20  1
 21 20  1
 15 21  1
 21 22  1
 21 23  1
 12 23  1
 23 24  1
 24 25  1
 26 25  1
  8 26  1
 11 26  1
 26 27  1
M  END
> <Name>
Molecule3301

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3340

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
838

> <KregionPAH_Count>
0

> <Molecular_Weight>
376.5726

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
3

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3302
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 N   0  0  0
   -2.5951    3.0039    0.0000 C   0  0  0
   -3.8933    3.7570    0.0000 C   0  0  0
   -3.8916    4.9570    0.0000 Cl  0  0  0
   -3.8999    0.7576    0.0000 C   0  0  0
   -5.1972    1.5121    0.0000 C   0  0  0
   -6.2387    0.9161    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  6 10  1
 10 11  1
 11 12  1
  5 13  1
 13 14  1
 13 15  2
  2 15  1
M  END
> <Name>
Molecule3302

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3341

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2846

> <KregionPAH_Count>
0

> <Molecular_Weight>
252.09784

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
2

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3305
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    5.1877   -7.2109    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    6.2297   -5.4127    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
M  END
> <Name>
Molecule3305

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3344

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1486

> <KregionPAH_Count>
0

> <Molecular_Weight>
192.25424

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3307
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -6.0400   -0.7593    0.0000 O   0  5  0
   -4.9998   -1.3577    0.0000 N   0  3  0
   -4.9984   -2.5577    0.0000 O   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  8 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  7 16  1
 11 16  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3307

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3346

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1367

> <KregionPAH_Count>
0

> <Molecular_Weight>
212.20412

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3308
  MOLSOFT 08121118112D

 41 44  0  0  0  0  0  0  0  0999 V2000
   -6.2210    6.9290    0.0000 C   0  0  0
   -5.1795    7.5250    0.0000 C   0  0  0
   -5.1752    8.7250    0.0000 C   0  0  0
   -6.2165    8.1288    0.0000 C   0  0  0
   -3.8821    6.7704    0.0000 C   0  0  0
   -3.8870    5.2704    0.0000 C   0  0  0
   -2.5904    4.5162    0.0000 C   0  0  0
   -1.2888    5.2620    0.0000 C   0  0  0
    0.0069    4.5047    0.0000 O   0  0  0
    0.0000    3.0035    0.0000 P   0  0  0
    1.2785    2.2729    0.0000 O   0  0  0
    1.2785    0.7306    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.2988   -0.7509    0.0000 C   0  0  0
   -1.2988   -2.2526    0.0000 O   0  0  0
    0.0000   -3.0238    0.0000 P   0  0  0
    0.0128   -4.5241    0.0000 O   0  0  0
    1.3185   -5.2641    0.0000 C   0  0  0
    2.6101   -4.5013    0.0000 C   0  0  0
    3.9166   -5.2383    0.0000 C   0  0  0
    3.9315   -6.7382    0.0000 C   0  0  0
    2.6400   -7.5011    0.0000 C   0  0  0
    1.3336   -6.7641    0.0000 C   0  0  0
    0.0414   -7.5275    0.0000 C   0  0  0
    0.0526   -8.7274    0.0000 C   0  0  0
   -1.0036   -6.9376    0.0000 C   0  0  0
   -0.9921   -8.1373    0.0000 C   0  0  0
    5.2387   -7.4756    0.0000 C   0  0  0
    6.2723   -6.8660    0.0000 C   0  0  0
    5.2503   -8.6756    0.0000 C   0  0  0
    6.2836   -8.0658    0.0000 C   0  0  0
    1.2785   -2.2526    0.0000 O   0  0  0
    1.2785   -0.7509    0.0000 C   0  0  0
   -1.2988    0.7306    0.0000 C   0  0  0
   -1.2988    2.2729    0.0000 O   0  0  0
   -1.2841    6.7620    0.0000 C   0  0  0
   -2.5807    7.5162    0.0000 C   0  0  0
    0.0181    7.5082    0.0000 C   0  0  0
    1.0558    6.9056    0.0000 C   0  0  0
    0.0215    8.7082    0.0000 C   0  0  0
    1.0589    8.1054    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
 23 24  1
 24 25  1
 24 26  1
 24 27  1
 21 28  1
 28 29  1
 28 30  1
 28 31  1
 16 32  1
 32 33  1
 13 33  1
 13 34  1
 34 35  1
 10 35  1
  8 36  1
 36 37  2
  5 37  1
 36 38  1
 38 39  1
 38 40  1
 38 41  1
M  END
> <Name>
Molecule3308

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3347

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3691

> <KregionPAH_Count>
0

> <Molecular_Weight>
604.69402

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3310
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.3394    0.1503    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
M  END
> <Name>
Molecule3310

> <AcidHalide_Count>
1

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3349

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
216

> <KregionPAH_Count>
0

> <Molecular_Weight>
78.49762

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3311
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
M  END
> <Name>
Molecule3311

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3350

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
868

> <KregionPAH_Count>
0

> <Molecular_Weight>
147.99002

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3312
  MOLSOFT 08121118112D

 20 20  0  0  0  0  0  0  0  0999 V2000
    6.2387   -0.8917    0.0000 O   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.2387    0.8917    0.0000 O   0  0  0
   -2.6061    2.9986    0.0000 C   0  0  0
   -3.9082    3.7448    0.0000 C   0  0  0
   -3.9127    4.9448    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
 11 12  2
 11 13  1
  8 14  1
 14 15  1
 15 16  1
 16 17  1
 14 18  1
 18 19  1
 19 20  1
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule3312

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3351

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2641

> <KregionPAH_Count>
0

> <Molecular_Weight>
285.29636

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3313
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 O   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
  9 16  1
 16 17  1
 17 18  2
 17 19  1
  6 19  1
 19 20  2
  2 20  1
M  END
> <Name>
Molecule3313

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3352

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1303

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.2369

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3314
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    5.9009   -2.6212    0.0000 C   0  0  0
    5.9025   -1.4212    0.0000 O   0  0  0
    4.6043   -0.6682    0.0000 C   0  0  0
    4.6043    0.8382    0.0000 C   0  0  0
    3.3044    1.5915    0.0000 C   0  0  0
    1.9924    0.8382    0.0000 C   0  0  0
    0.7168    1.5915    0.0000 C   0  0  0
    0.7255    3.0922    0.0000 O   0  0  0
   -0.3098    3.6990    0.0000 C   0  0  0
   -0.5831    0.8382    0.0000 C   0  0  0
   -2.0045    1.2999    0.0000 C   0  0  0
   -2.8792    0.0850    0.0000 C   0  0  0
   -2.0045   -1.1298    0.0000 O   0  0  0
   -0.5831   -0.6682    0.0000 C   0  0  0
    0.7168   -1.4214    0.0000 N   0  0  0
    1.9924   -0.6682    0.0000 C   0  0  0
    3.3044   -1.4214    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  7 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 10 14  1
 14 15  2
 15 16  1
  6 16  1
 16 17  2
  3 17  1
M  END
> <Name>
Molecule3314

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3353

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3720

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.23133

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3315
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 P   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 S   0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
    1.2761   -0.7669    0.0000 S   0  0  0
    1.2770   -1.9669    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  3  7  1
  7  8  1
M  END
> <Name>
Molecule3315

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3354

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
205

> <KregionPAH_Count>
0

> <Molecular_Weight>
172.20612

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3317
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6486   -1.3517    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
  2 11  1
 11 12  1
M  END
> <Name>
Molecule3317

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3356

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1134

> <KregionPAH_Count>
0

> <Molecular_Weight>
158.1998

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3319
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.5591   -2.1005    0.0000 C   0  0  0
    2.5986   -1.5008    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 P   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394   -0.5997    0.0000 N   0  0  0
    2.5761    1.5169    0.0000 N   0  0  0
    2.5770    2.7169    0.0000 C   0  0  0
    1.5362    0.9180    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  3
  4  8  1
  8  9  1
  8 10  1
M  END
> <Name>
Molecule3319

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3358

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2432

> <KregionPAH_Count>
0

> <Molecular_Weight>
162.1268

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3321
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 P   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    5.1876   -6.0124    0.0000 C   0  0  0
    5.1824   -7.5124    0.0000 C   0  0  0
    3.8808   -8.2579    0.0000 C   0  0  0
    2.5844   -7.5034    0.0000 C   0  0  0
    2.5895   -6.0034    0.0000 C   0  0  0
    1.2704   -2.2385    0.0000 O   0  0  0
   -0.0301   -2.9877    0.0000 C   0  0  0
   -1.3300   -2.2392    0.0000 C   0  0  0
   -2.6282   -2.9906    0.0000 C   0  0  0
   -2.6266   -4.4906    0.0000 C   0  0  0
   -1.3267   -5.2392    0.0000 C   0  0  0
   -0.0285   -4.4878    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  2 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
  2 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
M  END
> <Name>
Molecule3321

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3360

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
299

> <KregionPAH_Count>
0

> <Molecular_Weight>
326.28306

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3322
  MOLSOFT 08121118112D

  5  5  0  0  0  0  0  0  0  0999 V2000
   -3.0804   -0.5737    0.0000 O   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  3  5  1
M  END
> <Name>
Molecule3322

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3361

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1474

> <KregionPAH_Count>
0

> <Molecular_Weight>
74.07853

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3324
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    9.5490    0.4074    0.0000 O   0  0  0
   10.1342   -0.6326    0.0000 C   0  0  0
    9.3733   -1.9165    0.0000 C   0  0  0
   11.6266   -0.6486    0.0000 C   0  0  0
    7.1926   -3.0930    0.0000 N   0  3  0
    7.9155   -1.9026    0.0000 N   0  0  0
    6.4697   -4.2835    0.0000 N   0  5  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  2  3  1
  2  4  1
  3  6  1
  5  6  2
  5  7  2
  4  9  1
  8  9  2
  8 10  2
M  CHG  4   5   1   7  -1   8   1  10  -1
M  END
> <Name>
Molecule3324

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3363

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3761

> <KregionPAH_Count>
0

> <Molecular_Weight>
142.11934

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
2

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3326
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -5.7602    0.2253    0.0000 O   0  5  0
   -4.7022    0.7916    0.0000 N   0  3  0
   -4.6640    1.9910    0.0000 O   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
    1.7385    4.4541    0.0000 N   0  3  0
    0.6949    5.0465    0.0000 O   0  0  0
    2.7731    5.0620    0.0000 O   0  5  0
    3.0410   -2.3153    0.0000 N   0  3  0
    3.0274   -3.5152    0.0000 O   0  0  0
    4.0871   -1.7275    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
  7 16  1
 16 17  2
  4 17  1
 13 18  1
 18 19  2
 18 20  1
  9 21  1
 21 22  2
 21 23  1
M  CHG  6   1  -1   2   1  18   1  20  -1  21   1  23  -1
M  END
> <Name>
Molecule3326

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3365

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2438

> <KregionPAH_Count>
0

> <Molecular_Weight>
313.22187

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
3

> <triazene_Count>
0

$$$$
Molecule3327
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6384   -0.9011    0.0000 F   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    2.5984   -2.7004    0.0000 F   0  0  0
    3.6377   -2.1009    0.0000 F   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
  8 11  1
 11 12  2
  5 12  1
M  END
> <Name>
Molecule3327

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3366

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3441

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.58144

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3329
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -4.4670   -2.1497    0.0000 O   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  3
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  3
   -2.1368   -3.4973    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  5 14  1
  9 14  1
 15  6  1
  2 15  1
 15 16  1
M  END
> <Name>
Molecule3329

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3368

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2000

> <KregionPAH_Count>
0

> <Molecular_Weight>
212.24388

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3330
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -1.0666   -3.0480    0.0000 Cl  0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 10 19  1
 14 19  1
M  END
> <Name>
Molecule3330

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3369

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2144

> <KregionPAH_Count>
0

> <Molecular_Weight>
262.73294

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3331
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0
   -3.8933   -3.7570    0.0000 C   0  0  0
   -3.8934   -5.2570    0.0000 C   0  0  0
   -5.1924   -6.0071    0.0000 C   0  0  0
   -6.4914   -5.2571    0.0000 C   0  0  0
   -6.4915   -3.7571    0.0000 C   0  0  0
   -5.1925   -3.0071    0.0000 C   0  0  0
   -7.7927   -6.0049    0.0000 N   0  3  0
   -8.8311   -5.4034    0.0000 O   0  0  0
   -7.7948   -7.2049    0.0000 O   0  5  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 13 16  1
 16 17  2
 16 18  1
  7 19  2
  3 19  1
M  CHG  2  16   1  18  -1
M  END
> <Name>
Molecule3331

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3370

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1301

> <KregionPAH_Count>
0

> <Molecular_Weight>
255.26861

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3333
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.0907   -2.3426    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    4.0872    0.0382    0.0000 N   0  3  0
    4.6738    1.0851    0.0000 O   0  0  0
    4.7008   -0.9930    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  2 10  1
  5 10  1
  3 11  1
 11 12  2
 11 13  1
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule3333

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3372

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2237

> <KregionPAH_Count>
0

> <Molecular_Weight>
177.16008

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3334
  MOLSOFT 08121118112D

  5  5  0  0  0  0  0  0  0  0999 V2000
   -3.0804   -0.5737    0.0000 Br  0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  3  5  1
M  END
> <Name>
Molecule3334

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3373

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
433

> <KregionPAH_Count>
0

> <Molecular_Weight>
136.9752

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3337
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -2.6854    4.3067    0.0000 O   0  5  0
   -1.4854    4.2995    0.0000 N   0  3  0
   -0.8795    5.3353    0.0000 O   0  0  0
   -0.7433    2.9949    0.0000 C   0  0  0
    0.7651    2.9949    0.0000 C   0  0  0
    1.5084    1.6832    0.0000 C   0  0  0
    2.9511    1.6395    0.0000 C   0  0  0
    3.8256    0.4372    0.0000 C   0  0  0
    3.0604   -0.8526    0.0000 C   0  0  0
    1.4865   -0.9181    0.0000 C   0  0  0
    0.7214   -2.2079    0.0000 C   0  0  0
    1.4428   -3.5195    0.0000 C   0  0  0
    0.7214   -4.8311    0.0000 C   0  0  0
   -0.7870   -4.7874    0.0000 C   0  0  0
   -1.5302   -3.4758    0.0000 C   0  0  0
   -0.7651   -2.2079    0.0000 C   0  0  0
   -1.5084   -0.8963    0.0000 C   0  0  0
   -2.9074   -0.8526    0.0000 C   0  0  0
   -3.8474    0.4372    0.0000 C   0  0  0
   -2.8418    1.7488    0.0000 C   0  0  0
   -1.5084    1.7051    0.0000 C   0  0  0
   -0.7433    0.3935    0.0000 C   0  0  0
    0.7433    0.3716    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 11 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  4 21  1
 21 22  1
 17 22  1
 22 23  2
  6 23  1
 10 23  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3337

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
2

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3376

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
685

> <KregionPAH_Count>
0

> <Molecular_Weight>
297.30683

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
5

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3344
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 N   0  0  0
   -2.5951    3.0039    0.0000 N   0  0  0
   -3.8933    3.7570    0.0000 C   0  0  0
   -3.8934    5.2570    0.0000 C   0  0  0
   -5.1924    6.0070    0.0000 C   0  0  0
   -6.4915    5.2571    0.0000 C   0  0  0
   -6.4915    3.7571    0.0000 C   0  0  0
   -5.1925    3.0070    0.0000 C   0  0  0
   -7.7928    6.0048    0.0000 N   0  3  0
   -8.8312    5.4034    0.0000 O   0  0  0
   -7.7948    7.2048    0.0000 O   0  5  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 11 14  1
 14 15  2
 14 16  1
  5 17  1
 17 18  1
 17 19  2
  2 19  1
M  CHG  2  14   1  16  -1
M  END
> <Name>
Molecule3344

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3383

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3208

> <KregionPAH_Count>
0

> <Molecular_Weight>
259.21756

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3346
  MOLSOFT 08121118112D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -3.4681   -1.9135    0.0000 O   0  0  0
   -2.9074   -0.8526    0.0000 C   0  0  0
   -3.8474    0.4372    0.0000 C   0  0  0
   -2.8418    1.7488    0.0000 C   0  0  0
   -1.5084    1.7051    0.0000 C   0  0  0
   -0.7433    2.9949    0.0000 C   0  0  0
    0.7651    2.9949    0.0000 C   0  0  0
    1.5084    1.6832    0.0000 C   0  0  0
    2.9511    1.6395    0.0000 C   0  0  0
    3.8256    0.4372    0.0000 C   0  0  0
    3.0604   -0.8526    0.0000 C   0  0  0
    1.4865   -0.9181    0.0000 C   0  0  0
    0.7214   -2.2079    0.0000 C   0  0  0
    1.4428   -3.5195    0.0000 C   0  0  0
    0.7214   -4.8311    0.0000 C   0  0  0
   -0.7870   -4.7874    0.0000 C   0  0  0
   -1.5302   -3.4758    0.0000 C   0  0  0
   -0.7651   -2.2079    0.0000 C   0  0  0
   -1.5084   -0.8963    0.0000 C   0  0  0
   -0.7433    0.3935    0.0000 C   0  0  0
    0.7433    0.3716    0.0000 C   0  0  0
    3.8511   -2.1286    0.0000 N   0  3  0
    5.0506   -2.0917    0.0000 O   0  0  0
    3.2837   -3.1860    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 13 18  1
 18 19  2
  2 19  1
 19 20  1
  5 20  1
 20 21  2
  8 21  1
 12 21  1
 11 22  1
 22 23  2
 22 24  1
M  CHG  2  22   1  24  -1
M  END
> <Name>
Molecule3346

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3385

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
400

> <KregionPAH_Count>
1

> <Molecular_Weight>
313.30623

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
5

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3348
  MOLSOFT 08121118112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    7.8063    4.1994    0.0000 C   0  0  0
    7.8039    2.9994    0.0000 O   0  0  0
    6.5030    2.2508    0.0000 C   0  0  0
    5.4649    2.8526    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    5.2000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 S   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Br  0  0  0
    7.7999    0.0000    0.0000 N   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 O   0  0  0
    9.0999    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  5  3  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
  5 11  1
 11 12  1
 12 13  2
 12 14  1
M  END
> <Name>
Molecule3348

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3387

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3306

> <KregionPAH_Count>
0

> <Molecular_Weight>
284.17066

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3349
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 Br  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  8 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
M  END
> <Name>
Molecule3349

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3388

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3874

> <KregionPAH_Count>
0

> <Molecular_Weight>
275.14054

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3352
  MOLSOFT 08121118112D

 31 32  0  0  0  0  0  0  0  0999 V2000
   -2.3043  -16.9896    0.0000 C   0  0  0
   -2.5243  -15.8099    0.0000 O   0  0  0
   -1.3848  -14.8332    0.0000 C   0  0  0
   -0.2530  -15.2322    0.0000 O   0  0  0
   -1.6599  -13.3578    0.0000 C   0  0  0
   -3.0743  -12.8559    0.0000 C   0  0  0
   -3.2930  -11.6760    0.0000 C   0  0  0
   -0.5203  -12.3812    0.0000 C   0  0  0
   -0.7955  -10.9058    0.0000 C   0  0  0
   -1.9272  -10.5068    0.0000 C   0  0  0
    0.3441   -9.9291    0.0000 C   0  0  0
    0.0690   -8.4537    0.0000 C   0  0  0
   -1.0628   -8.0547    0.0000 C   0  0  0
    1.2085   -7.4770    0.0000 C   0  0  0
    0.9334   -6.0016    0.0000 C   0  0  0
    2.0729   -5.0250    0.0000 C   0  0  0
    1.7978   -3.5496    0.0000 C   0  0  0
    0.6661   -3.1506    0.0000 C   0  0  0
    2.9374   -2.5729    0.0000 C   0  0  0
    4.0691   -2.9718    0.0000 O   0  0  0
    2.6690   -1.1314    0.0000 C   0  0  3
    3.3508    0.0290    0.0000 O   0  0  0
    2.6690    1.2040    0.0000 C   0  0  3
    1.2910    1.2040    0.0000 C   0  0  3
    1.9175    2.2274    0.0000 O   0  0  0
   -0.1890    1.1690    0.0000 C   0  0  0
   -0.9413   -0.1296    0.0000 C   0  0  0
   -2.1413   -0.1286    0.0000 O   0  0  0
    0.6092    0.0290    0.0000 N   0  0  0
    1.2910   -1.1314    0.0000 C   0  0  0
    0.6949   -2.1729    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  5  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  2
 21 19  1
 21 22  1
 23 22  1
 21 23  1
 23 24  1
 24 25  1
 24 26  1
 26 27  1
 27 28  1
 24 29  1
 29 30  1
 21 30  1
 30 31  2
M  END
> <Name>
Molecule3352

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3391

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2914

> <KregionPAH_Count>
0

> <Molecular_Weight>
431.47885

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3354
  MOLSOFT 08121118112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.9443   -7.9842    0.0000 C   0  0  0
    7.8097   -7.4831    0.0000 C   0  0  3
    9.1097   -8.2315    0.0000 C   0  0  0
   10.4078   -7.4798    0.0000 C   0  0  0
   10.4059   -5.9798    0.0000 C   0  0  0
    9.1059   -5.2315    0.0000 C   0  0  3
    9.1043   -4.0315    0.0000 C   0  0  0
    7.8078   -5.9831    0.0000 N   0  0  0
    6.5055   -5.2370    0.0000 C   0  0  0
    5.2078   -5.9909    0.0000 C   0  0  0
    3.9056   -5.2449    0.0000 C   0  0  0
    2.6078   -5.9988    0.0000 C   0  0  3
    1.5672   -5.4012    0.0000 O   0  0  0
    2.6109   -7.4996    0.0000 C   0  0  0
    1.3134   -8.2523    0.0000 C   0  0  0
    1.3165   -9.7523    0.0000 C   0  0  0
    2.6171  -10.4996    0.0000 C   0  0  0
    3.9146   -9.7469    0.0000 C   0  0  0
    3.9115   -8.2469    0.0000 C   0  0  0
    2.6040   -4.4980    0.0000 C   0  0  0
    3.9012   -3.7447    0.0000 C   0  0  0
    3.8973   -2.2447    0.0000 C   0  0  0
    2.5964   -1.4980    0.0000 C   0  0  0
    1.2993   -2.2513    0.0000 C   0  0  0
    1.3031   -3.7513    0.0000 N   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  2  8  1
  8  9  1
  9 10  1
 10 11  1
 12 11  1
 12 13  1
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 12 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 20 25  1
M  END
> <Name>
Molecule3354

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3393

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3315

> <KregionPAH_Count>
0

> <Molecular_Weight>
338.4864

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3356
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -3.8685    1.3662    0.0000 Cl  0  0  0
   -2.8315    0.7623    0.0000 C   0  0  0
   -2.8315   -0.7623    0.0000 C   0  0  0
   -1.4884   -1.5247    0.0000 C   0  0  0
    0.0000   -0.7623    0.0000 C   0  0  0
    0.7442   -1.6517    0.0000 N   0  0  0
    2.2325   -1.4158    0.0000 C   0  0  0
    2.9416   -2.3838    0.0000 O   0  0  0
    2.9404    0.0000    0.0000 C   0  0  0
    2.2507    1.3976    0.0000 N   0  0  0
    0.7805    1.6880    0.0000 C   0  0  0
    0.2833    3.1040    0.0000 C   0  0  0
   -1.1882    3.3930    0.0000 C   0  0  0
   -1.6738    4.8122    0.0000 C   0  0  0
   -0.6875    5.9424    0.0000 C   0  0  0
    0.7844    5.6533    0.0000 C   0  0  0
    1.2700    4.2341    0.0000 C   0  0  0
    0.0000    0.7623    0.0000 C   0  0  0
   -1.4884    1.5247    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 11 18  1
  5 18  1
 18 19  2
  2 19  1
M  END
> <Name>
Molecule3356

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
87

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3395

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.71364

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3357
  MOLSOFT 08121118112D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   17.9393    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  2
M  END
> <Name>
Molecule3357

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3396

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1682

> <KregionPAH_Count>
0

> <Molecular_Weight>
210.3987

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3360
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
M  END
> <Name>
Molecule3360

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3399

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3195

> <KregionPAH_Count>
0

> <Molecular_Weight>
213.23524

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3361
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
  -13.4803   -0.5548    0.0000 C   0  0  0
  -12.4419   -1.1564    0.0000 C   0  0  0
  -12.4441   -2.3564    0.0000 C   0  0  0
  -13.4822   -1.7547    0.0000 C   0  0  0
  -11.1406   -0.4088    0.0000 C   0  0  0
   -9.8420   -1.1611    0.0000 C   0  0  0
   -8.5406   -0.4135    0.0000 C   0  0  0
   -7.2420   -1.1658    0.0000 C   0  0  0
   -5.9406   -0.4182    0.0000 C   0  0  0
   -4.6420   -1.1706    0.0000 C   0  0  0
   -4.6442   -2.3706    0.0000 O   0  0  0
   -3.3407   -0.4229    0.0000 O   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  1
 14 13  1
 14 15  1
 15 16  1
 14 16  1
M  END
> <Name>
Molecule3361

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3400

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
798

> <KregionPAH_Count>
0

> <Molecular_Weight>
228.32786

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3362
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.3560    1.3452    0.0000 N   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 N   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
   -0.9991   -2.7132    0.0000 O   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
  6 10  1
 10 11  2
  2 11  1
M  END
> <Name>
Molecule3362

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3401

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4046

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.11416

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3365
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988   -1.5004    0.0000 S   0  0  0
   -2.5984   -2.7004    0.0000 O   0  0  0
   -3.6377   -2.1009    0.0000 O   0  0  0
   -3.8990   -0.7508    0.0000 O   0  0  0
   -5.1988   -1.5013    0.0000 C   0  0  0
   -6.4990   -0.7517    0.0000 C   0  0  3
   -7.9199   -0.7953    0.0000 C   0  0  0
   -7.1680    0.5027    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  8 10  1
 10 11  2
 10 12  2
 10 13  1
 13 14  1
 15 14  1
 15 16  1
 16 17  1
 15 17  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3365

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3404

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1405

> <KregionPAH_Count>
0

> <Molecular_Weight>
259.23586

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3366
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.2297   -5.4127    0.0000 N   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  3
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
    5.1873   -7.5117    0.0000 C   0  0  0
    6.2253   -8.1139    0.0000 O   0  0  0
    4.1470   -8.1099    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 11 14  1
 14 15  2
 14 16  1
  2 17  1
 17 18  2
 17 19  1
M  CHG  2  14   1  16  -1
M  END
> <Name>
Molecule3366

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3405

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1623

> <KregionPAH_Count>
0

> <Molecular_Weight>
267.23802

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3368
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
M  END
> <Name>
Molecule3368

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3407

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2699

> <KregionPAH_Count>
0

> <Molecular_Weight>
86.17536

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3370
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
   -3.8818    3.9381    0.0000 Cl  0  0  0
   -4.2466    2.7949    0.0000 C   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  0
   -3.6811    0.3133    0.0000 C   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  0
    1.1095   -0.5221    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
  6 16  1
 16 17  2
  3 17  1
 15 18  2
  7 18  1
 11 18  1
M  END
> <Name>
Molecule3370

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3409

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
229

> <KregionPAH_Count>
0

> <Molecular_Weight>
250.72224

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3373
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -5.1933    2.7032    0.0000 C   0  0  0
   -5.1950    1.5032    0.0000 N   0  0  0
   -6.2352    0.9050    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    4.9360   -1.3500    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 S   0  3  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 N   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
 14 15  1
  9 15  1
 15 16  2
 16 17  1
  7 17  1
 17 18  2
  4 18  1
 13 19  1
M  CHG  1  16   1
M  END
> <Name>
Molecule3373

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3412

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4035

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.37263

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3374
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2327    5.1147    0.0000 C   0  0  0
    2.4327    5.1232    0.0000 C   0  0  0
    3.0250    6.1668    0.0000 O   0  0  0
    3.1918    3.8285    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    4.2483    0.9031    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  8 13  1
 13 14  2
 14 15  1
 15 16  2
  7 16  1
 16 17  1
  5 17  1
 17 18  1
M  END
> <Name>
Molecule3374

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3413

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2494

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.26058

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3375
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3238   -0.1256    0.0000 C   0  0  0
   -1.2708   -1.9497    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  7  9  1
  7 10  1
  2 10  1
M  END
> <Name>
Molecule3375

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3414

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3550

> <KregionPAH_Count>
0

> <Molecular_Weight>
138.20686

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3376
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    5.2000   -1.2000    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    3.9000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    1.9500    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  2  8  1
  8  9  2
  8 10  1
M  END
> <Name>
Molecule3376

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3415

> <Kazius>
1

> <KaziusExpAmes>
0
0
0
0
0

> <KaziusIndex>
62
2475
3870
4115
4190

> <KregionPAH_Count>
0

> <Molecular_Weight>
147.12926

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3377
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.8632    3.4731    0.0000 Cl  0  0  0
    3.8627    2.2731    0.0000 C   0  0  0
    2.5631    1.5224    0.0000 C   0  0  0
    2.5625    0.0216    0.0000 N   0  0  0
    3.8637   -0.7263    0.0000 C   0  0  0
    5.1625    0.0258    0.0000 C   0  0  0
    6.2029   -0.5722    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 P   0  0  0
    1.2696   -1.9496    0.0000 O   0  0  0
    1.2990    0.7500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3064   -4.9494    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  4  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
  8 14  1
 14 15  1
 15 16  1
 16 17  1
M  END
> <Name>
Molecule3377

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3416

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
415

> <KregionPAH_Count>
0

> <Molecular_Weight>
323.58418

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
3

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3378
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -1.2461    5.8665    0.0000 C   0  0  0
   -2.2878    5.2708    0.0000 C   0  0  0
   -3.3243    5.8754    0.0000 O   0  0  0
   -2.2935    3.7700    0.0000 O   0  0  0
   -0.9971    3.0138    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 O   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    3.3606   -2.8684    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  2
 11 14  2
 14 15  1
 15 16  2
  6 16  1
 10 16  1
M  END
> <Name>
Molecule3378

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3417

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
340

> <KregionPAH_Count>
0

> <Molecular_Weight>
218.2054

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3380
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.4262   -2.2855    0.0000 C   0  0  0
    4.9397   -1.2009    0.0000 C   0  0  0
    6.4347   -1.0783    0.0000 C   0  0  0
    7.0761    0.2776    0.0000 C   0  0  0
    6.2225    1.5111    0.0000 C   0  0  0
    4.7275    1.3885    0.0000 C   0  0  0
    4.0896    0.0290    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
  8 16  2
M  END
> <Name>
Molecule3380

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3419

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2096

> <KregionPAH_Count>
0

> <Molecular_Weight>
209.24324

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3381
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
   -3.1100    4.9368    0.0000 C   0  0  0
   -2.9551    3.7468    0.0000 O   0  0  0
   -1.5700    3.1700    0.0000 C   0  0  0
   -0.3000    4.0900    0.0000 C   0  0  0
    1.0900    3.4300    0.0000 C   0  0  0
    1.1900    1.8600    0.0000 C   0  0  0
    2.5400    1.1200    0.0000 C   0  0  0
    2.5400   -0.4100    0.0000 C   0  0  3
    1.2200   -1.1000    0.0000 C   0  0  3
    1.1300   -2.6500    0.0000 C   0  0  0
   -0.2600   -3.3200    0.0000 C   0  0  0
   -1.5100   -2.3700    0.0000 C   0  0  3
   -2.6138   -2.8408    0.0000 O   0  0  0
   -1.3100   -0.8300    0.0000 C   0  0  3
   -2.2900    0.3800    0.0000 O   0  0  0
   -1.3700    1.6100    0.0000 C   0  0  0
    0.0000    1.0500    0.0000 C   0  0  0
    0.0000   -0.2800    0.0000 C   0  0  3
    0.0000   -1.7400    0.0000 C   0  0  0
    1.9400   -2.3100    0.0000 C   0  0  0
    3.5600   -1.4900    0.0000 N   0  0  0
    4.7404   -1.7060    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  8  7  1
  8  9  1
  9 10  1
 10 11  2
 12 11  1
 12 13  1
 12 14  1
 14 15  1
 15 16  1
  3 16  1
 16 17  2
  6 17  1
 18 17  1
  9 18  1
 14 18  1
 18 19  1
 19 20  1
 20 21  1
  8 21  1
 21 22  1
M  END
> <Name>
Molecule3381

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3420

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1859

> <KregionPAH_Count>
0

> <Molecular_Weight>
299.36423

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3382
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  2 10  1
 10 11  2
M  END
> <Name>
Molecule3382

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3421

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1010

> <KregionPAH_Count>
0

> <Molecular_Weight>
150.1778

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3383
  MOLSOFT 08121118112D

 20 24  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  5  0
    2.6003   -1.4977    0.0000 N   0  3  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0
   -5.1962   -1.5000    0.0000 C   0  0  0
   -5.1961   -3.0000    0.0000 C   0  0  0
   -3.8971   -3.7500    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  3
   -0.0027   -4.4953    0.0000 O   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  3
    0.0000   -1.5000    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 15 14  1
 15 16  1
 17 16  1
 15 17  1
 17 18  1
  4 18  1
 18 19  2
  7 19  1
 19 20  1
 10 20  1
 14 20  2
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3383

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3422

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1832

> <KregionPAH_Count>
1

> <Molecular_Weight>
263.24755

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3385
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.2261    8.0914    0.0000 C   0  0  0
   -1.2688    7.4976    0.0000 C   0  0  0
   -2.5634    8.2553    0.0000 C   0  0  0
   -3.8669    7.5130    0.0000 C   0  0  0
   -4.9025    8.1191    0.0000 C   0  0  0
   -3.8757    6.0130    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -1.2777    5.9976    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  2  8  1
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 11 21  1
 16 21  1
M  END
> <Name>
Molecule3385

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3424

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2421

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.33244

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3386
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0031   -3.0008    0.0000 N   0  0  0
    1.3039   -3.7494    0.0000 C   0  0  0
    2.3421   -3.1476    0.0000 O   0  0  0
    1.3070   -5.2502    0.0000 C   0  0  0
    2.6078   -5.9988    0.0000 N   0  0  0
    3.9571   -5.3730    0.0000 C   0  0  0
    4.9646   -6.4842    0.0000 C   0  0  0
    4.2192   -7.7859    0.0000 C   0  0  0
    2.7509   -7.4791    0.0000 C   0  0  0
    1.8571   -8.2799    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 13 17  1
 17 18  2
M  END
> <Name>
Molecule3386

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3425

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1755

> <KregionPAH_Count>
0

> <Molecular_Weight>
246.30492

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3387
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    6.5000    1.9500    0.0000 C   0  0  0
    5.4608    1.3502    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  6  9  1
  9 10  2
  2 11  1
M  END
> <Name>
Molecule3387

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3426

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3465

> <KregionPAH_Count>
0

> <Molecular_Weight>
154.24932

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3388
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.8969    0.4545    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    4.9395   -1.3433    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.5291   -1.3672    0.0000 N   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -5.1862   -2.7091    0.0000 Cl  0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  1
 15 17  2
 10 17  1
  8 18  1
 18 19  2
  5 19  1
 19 20  1
M  END
> <Name>
Molecule3388

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3427

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1672

> <KregionPAH_Count>
0

> <Molecular_Weight>
309.19046

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3389
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    5.9009   -2.6212    0.0000 C   0  0  0
    5.9025   -1.4212    0.0000 O   0  0  0
    4.6043   -0.6682    0.0000 C   0  0  0
    4.6043    0.8382    0.0000 C   0  0  0
    3.3044    1.5915    0.0000 C   0  0  0
    1.9924    0.8382    0.0000 C   0  0  0
    0.7168    1.5915    0.0000 N   0  0  0
   -0.5831    0.8382    0.0000 C   0  0  0
   -2.0045    1.2999    0.0000 O   0  0  0
   -2.8792    0.0850    0.0000 C   0  0  0
   -2.0045   -1.1298    0.0000 C   0  0  0
   -0.5831   -0.6682    0.0000 C   0  0  0
    0.7168   -1.4214    0.0000 C   0  0  0
    0.7316   -2.9221    0.0000 O   0  0  0
    1.7765   -3.5123    0.0000 C   0  0  0
    1.9924   -0.6682    0.0000 C   0  0  0
    3.3044   -1.4214    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
  8 12  1
 12 13  2
 13 14  1
 14 15  1
 13 16  1
  6 16  1
 16 17  2
  3 17  1
M  END
> <Name>
Molecule3389

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3428

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3107

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.23133

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3390
  MOLSOFT 08121118112D

 22 22  0  0  0  0  0  0  0  0999 V2000
    7.5213  -10.3678    0.0000 C   0  0  0
    6.4833   -9.7656    0.0000 S   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  3
    6.4920   -5.2654    0.0000 N   0  0  0
    7.7894   -6.0199    0.0000 C   0  0  0
    8.8309   -5.4239    0.0000 O   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    2.8509   -5.8560    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  3
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    1.2925   -3.7494    0.0000 C   0  0  0
    0.2552   -3.1461    0.0000 O   0  0  0
    1.2883   -4.9494    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  2
  5  9  1
  9 10  2
  9 11  1
 12 11  1
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 12 20  1
 20 21  2
 20 22  1
M  END
> <Name>
Molecule3390

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3429

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1768

> <KregionPAH_Count>
0

> <Molecular_Weight>
324.3953

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3391
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    6.1600    0.5700    0.0000 C   0  0  0
    5.2600    1.8400    0.0000 C   0  0  0
    3.7100    1.6900    0.0000 C   0  0  0
    3.0600    0.2800    0.0000 C   0  0  0
    3.9700   -0.9400    0.0000 C   0  0  0
    5.5100   -0.8000    0.0000 C   0  0  0
    3.3300   -2.3500    0.0000 C   0  0  0
    1.7800   -2.5000    0.0000 C   0  0  0
    0.8800   -1.2400    0.0000 C   0  0  0
   -0.6300   -1.3900    0.0000 C   0  0  0
   -1.5200   -0.1300    0.0000 C   0  0  0
   -0.8800    1.2400    0.0000 C   0  0  0
   -1.7800    2.5000    0.0000 C   0  0  0
   -3.3300    2.3500    0.0000 C   0  0  0
   -3.9700    0.9400    0.0000 C   0  0  0
   -5.5100    0.8000    0.0000 C   0  0  0
   -6.1600   -0.5700    0.0000 C   0  0  0
   -5.2600   -1.8400    0.0000 C   0  0  0
   -3.7100   -1.6900    0.0000 C   0  0  0
   -3.0600   -0.2800    0.0000 C   0  0  0
    0.6300    1.3900    0.0000 C   0  0  0
    1.5200    0.1300    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 11 20  1
 15 20  1
 12 21  1
 21 22  2
  4 22  1
  9 22  1
M  END
> <Name>
Molecule3391

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3430

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
656

> <KregionPAH_Count>
2

> <Molecular_Weight>
278.34656

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
3

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3398
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule3398

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3438

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1998

> <KregionPAH_Count>
0

> <Molecular_Weight>
151.16256

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3399
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 Cl  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    1.5548   -3.6021    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  2
  3  5  1
  2  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
M  END
> <Name>
Molecule3399

> <AcidHalide_Count>
1

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3439

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1520

> <KregionPAH_Count>
0

> <Molecular_Weight>
189.03864

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3400
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -4.9395    1.3433    0.0000 O   0  0  0
   -3.8969   -0.4545    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  5 10  1
 10 11  2
  2 11  1
M  END
> <Name>
Molecule3400

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3440

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2318

> <KregionPAH_Count>
0

> <Molecular_Weight>
151.16255

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3401
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 S   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
    5.2000   -1.2000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
M  END
> <Name>
Molecule3401

> <AcidHalide_Count>
1

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3441

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1786

> <KregionPAH_Count>
0

> <Molecular_Weight>
138.61578

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3402
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 N   0  3  0
    6.2394    0.5997    0.0000 O   0  0  0
    5.2000   -1.2000    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  1
  6  7  2
  6  8  1
M  CHG  2   6   1   8  -1
M  END
> <Name>
Molecule3402

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3442

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4080

> <KregionPAH_Count>
0

> <Molecular_Weight>
118.09464

> <N_nitro_Count>
1

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3403
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -3.8758    6.0130    0.0000 C   0  0  0
   -3.8669    7.5130    0.0000 C   0  0  0
   -2.5634    8.2553    0.0000 C   0  0  0
   -1.2688    7.4976    0.0000 C   0  0  0
   -1.2777    5.9976    0.0000 C   0  0  0
    3.8926   -1.4991    0.0000 S   0  0  0
    3.8934   -2.6991    0.0000 O   0  0  0
    4.9317   -0.8987    0.0000 O   0  0  0
    4.9322   -2.0986    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
  7 20  1
 20 21  2
 20 22  2
 20 23  1
M  END
> <Name>
Molecule3403

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3443

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3992

> <KregionPAH_Count>
0

> <Molecular_Weight>
328.34247

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3404
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.9372   -1.3609    0.0000 C   0  0  0
    3.8999   -0.7576    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    2.5951   -3.0039    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    4.9292   -5.8600    0.0000 O   0  0  0
    2.8509   -5.8560    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.5987    1.5004    0.0000 N   0  0  0
    4.0196    1.4570    0.0000 C   0  0  0
    3.2676    2.7548    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5987   -1.5004    0.0000 N   0  0  0
   -4.0196   -1.4569    0.0000 C   0  0  0
   -3.2676   -2.7548    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  3  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 11 13  1
 10 14  1
 14 15  2
 14 16  1
 16 17  2
 17 18  1
 18 19  1
 19 20  1
 18 20  1
 17 21  1
  9 21  1
 21 22  2
 16 23  1
M  END
> <Name>
Molecule3404

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3444

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3050

> <KregionPAH_Count>
0

> <Molecular_Weight>
321.32845

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
2

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3407
  MOLSOFT 08121118112D

  6  6  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  1  6  1
M  END
> <Name>
Molecule3407

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3447

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3845

> <KregionPAH_Count>
0

> <Molecular_Weight>
90.07793

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3408
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  8 13  1
 13 14  2
 14 15  1
 14 16  1
  5 16  1
 16 17  2
  2 17  1
M  END
> <Name>
Molecule3408

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3449

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
430

> <KregionPAH_Count>
0

> <Molecular_Weight>
220.30893

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3411
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 F   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 F   0  0  0
    0.2609    1.3502    0.0000 F   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 Cl  0  0  0
    3.6394    0.5997    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  2  4  1
  5  2  1
  5  6  1
  5  7  1
M  END
> <Name>
Molecule3411

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3452

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1846

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.38154

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3413
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
M  END
> <Name>
Molecule3413

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3454

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2147

> <KregionPAH_Count>
0

> <Molecular_Weight>
225.289

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3414
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -2.5546    6.9627    0.0000 C   0  0  0
   -1.9775    5.9106    0.0000 N   0  0  0
   -2.7559    4.6283    0.0000 C   0  0  0
   -2.0346    3.3131    0.0000 C   0  0  0
   -0.5312    3.2789    0.0000 N   0  0  0
    0.2434    4.5624    0.0000 C   0  0  0
   -0.4779    5.8776    0.0000 C   0  0  0
    0.1244    1.9290    0.0000 C   0  0  0
    1.6490    1.9290    0.0000 N   0  0  0
    2.5823    0.7000    0.0000 C   0  0  0
    4.0135    1.1200    0.0000 C   0  0  0
    5.1180    0.0933    0.0000 C   0  0  0
    6.2657    0.4437    0.0000 Cl  0  0  0
    4.7913   -1.3067    0.0000 C   0  0  0
    3.3446   -1.7734    0.0000 C   0  0  0
    2.2245   -0.7311    0.0000 C   0  0  0
    0.8711   -1.3689    0.0000 N   0  0  0
   -0.4667   -0.7156    0.0000 C   0  0  0
   -1.5712   -1.7423    0.0000 C   0  0  0
   -3.0179   -1.2445    0.0000 C   0  0  0
   -3.3290    0.1556    0.0000 C   0  0  0
   -2.2245    1.1978    0.0000 C   0  0  0
   -0.7934    0.7623    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  2  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 12 14  2
 14 15  1
 15 16  2
 10 16  1
 16 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
  8 23  1
 18 23  1
M  END
> <Name>
Molecule3414

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
173

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3455

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
326.82326

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3415
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
   -8.2803   -0.5643    0.0000 C   0  0  0
   -7.2420   -1.1658    0.0000 C   0  0  0
   -5.9406   -0.4182    0.0000 C   0  0  0
   -4.6420   -1.1706    0.0000 C   0  0  0
   -3.3407   -0.4229    0.0000 C   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  7  9  1
M  END
> <Name>
Molecule3415

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3456

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
313

> <KregionPAH_Count>
0

> <Molecular_Weight>
126.19616

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3416
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
M  END
> <Name>
Molecule3416

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3457

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
532

> <KregionPAH_Count>
0

> <Molecular_Weight>
74.1249

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3418
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  2
  9 11  1
  6 12  1
 12 13  2
 12 14  1
M  CHG  4   9   1  11  -1  12   1  14  -1
M  END
> <Name>
Molecule3418

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3459

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2971

> <KregionPAH_Count>
0

> <Molecular_Weight>
196.16012

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule3419
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 Cl  0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.0432   -3.5994    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  1
M  END
> <Name>
Molecule3419

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3460

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
715

> <KregionPAH_Count>
0

> <Molecular_Weight>
175.05512

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3422
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -4.9984   -2.5577    0.0000 O   0  0  0
   -4.9998   -1.3577    0.0000 N   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  6 14  1
  9 14  1
  7 15  2
  3 15  1
M  END
> <Name>
Molecule3422

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3463

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
102

> <KregionPAH_Count>
0

> <Molecular_Weight>
195.21666

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3423
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -2.6009    3.0010    0.0000 N   0  0  0
   -3.9017    3.7496    0.0000 C   0  0  0
   -3.9070    5.2496    0.0000 C   0  0  0
   -5.2086    5.9951    0.0000 C   0  0  0
   -6.5051    5.2406    0.0000 C   0  0  0
   -6.4999    3.7406    0.0000 C   0  0  0
   -5.1983    2.9951    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
 14 16  1
  5 16  1
 16 17  2
  2 17  1
 17 18  1
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 19 24  1
M  END
> <Name>
Molecule3423

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3464

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2460

> <KregionPAH_Count>
0

> <Molecular_Weight>
313.34929

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3424
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.5291   -1.3672    0.0000 N   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
  7 13  1
  5 14  1
 14 15  2
  2 15  1
M  END
> <Name>
Molecule3424

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3465

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3122

> <KregionPAH_Count>
0

> <Molecular_Weight>
200.23648

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3425
  MOLSOFT 08121118112D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.2604    4.6358    0.0000 C   0  0  0
    3.3007    4.0378    0.0000 C   0  0  3
    4.5988    4.7911    0.0000 C   0  0  0
    4.5964    6.2919    0.0000 C   0  0  0
    5.8945    7.0453    0.0000 C   0  0  0
    5.8925    8.2453    0.0000 O   0  0  0
    6.9348    6.4473    0.0000 O   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    0.8030   -0.3650    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  3
    1.8698   -2.3902    0.0000 O   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  3
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  3
   -5.2209   -2.4390    0.0000 O   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3
   -1.6930    0.8167    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  3
    0.8068    3.7185    0.0000 O   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    2.0413    2.9885    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  2  8  1
  8  9  1
  9 10  1
 11 10  1
 11 12  1
 12 13  1
 13 14  1
 13 15  1
 16 15  1
 16 17  1
 18 17  1
 18 19  1
 18 20  1
 20 21  1
 22 21  1
 16 22  1
 22 23  1
 22 24  1
 12 24  1
 24 25  1
 26 25  1
 26 27  1
 26 28  1
  8 28  1
 11 28  1
 28 29  1
M  END
> <Name>
Molecule3425

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3466

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4146

> <KregionPAH_Count>
0

> <Molecular_Weight>
408.5714

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
3

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3427
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0037    2.7002    0.0000 O   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -2.5978    2.7002    0.0000 N   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 N   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2  3
  4  6  1
  6  7  1
  7  8  1
  8  9  2  3
  8 10  1
  3 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  2 18  1
 13 18  1
M  END
> <Name>
Molecule3427

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3468

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1685

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.25727

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3429
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
M  END
> <Name>
Molecule3429

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3470

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1096

> <KregionPAH_Count>
0

> <Molecular_Weight>
123.1094

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3430
  MOLSOFT 08121118112D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    2.6031   -1.5008    0.0000 C   0  0  0
    3.6432   -2.0994    0.0000 C   0  0  0
    1.5649   -2.1026    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 S   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 Cl  0  0  0
    7.7999   -1.2000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  5  7  1
  4  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 12 15  1
M  END
> <Name>
Molecule3430

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3471

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
374

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.21908

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3432
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.5000    1.9500    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    5.2000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 S   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Cl  0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  2  8  1
  8  9  2
  8 10  1
M  END
> <Name>
Molecule3432

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3473

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
336

> <KregionPAH_Count>
0

> <Molecular_Weight>
181.64052

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3434
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 N   0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  2 12  1
  7 12  1
M  END
> <Name>
Molecule3434

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3475

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4050

> <KregionPAH_Count>
0

> <Molecular_Weight>
162.14544

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3435
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -5.7645   -1.7275    0.0000 O   0  5  0
   -4.7184   -2.3153    0.0000 N   0  3  0
   -4.7047   -3.5152    0.0000 O   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  7 16  1
 11 16  1
  8 17  2
  4 17  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3435

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3476

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2399

> <KregionPAH_Count>
1

> <Molecular_Weight>
223.22676

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3436
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
   -3.0612    3.3275    0.0000 C   0  0  0
   -3.0570    2.1275    0.0000 N   0  0  0
   -4.3376    1.3839    0.0000 C   0  0  0
   -4.3376    0.0000    0.0000 C   0  0  0
   -3.0570   -0.8262    0.0000 C   0  0  0
   -1.7557    0.0000    0.0000 C   0  0  3
   -1.7557    1.3839    0.0000 C   0  0  3
   -0.4751    2.1275    0.0000 C   0  0  0
    0.7849    1.3839    0.0000 C   0  0  0
    2.1895    1.8383    0.0000 C   0  0  0
    3.0570    0.6403    0.0000 N   0  0  0
    2.1895   -0.5370    0.0000 C   0  0  0
    2.4993   -1.9623    0.0000 C   0  0  0
    0.8262   -3.0570    0.0000 C   0  0  0
   -0.4338   -2.3134    0.0000 C   0  0  0
   -0.4751   -0.8262    0.0000 C   0  0  0
    0.8056    0.0000    0.0000 C   0  0  0
   -5.3914   -0.5742    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  6  5  1
  6  7  1
  7  2  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
  6 16  1
 16 17  2
  9 17  1
 12 17  1
  4 18  1
M  END
> <Name>
Molecule3436

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3477

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4279

> <KregionPAH_Count>
0

> <Molecular_Weight>
238.32752

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3437
  MOLSOFT 08121118112D

 23 28  0  0  0  0  0  0  0  0999 V2000
    6.4096   -2.2264    0.0000 O   0  0  0
    5.3800   -1.6100    0.0000 C   0  0  0
    5.4100    0.0000    0.0000 C   0  0  0
    4.0900    0.6500    0.0000 C   0  0  0
    2.8700   -0.1400    0.0000 C   0  0  0
    1.5200    0.6100    0.0000 C   0  0  0
    1.5200    2.0800    0.0000 C   0  0  0
    0.2700    2.7900    0.0000 C   0  0  0
   -0.9900    2.0400    0.0000 C   0  0  0
   -2.2400    2.7900    0.0000 C   0  0  0
   -3.5500    2.0400    0.0000 C   0  0  0
   -3.5500    0.5600    0.0000 C   0  0  0
   -4.7600   -0.1400    0.0000 C   0  0  0
   -4.7600   -1.6500    0.0000 C   0  0  0
   -3.5000   -2.3100    0.0000 C   0  0  0
   -2.2000   -1.6100    0.0000 C   0  0  0
   -0.9400   -2.3100    0.0000 C   0  0  0
    0.3100   -1.5700    0.0000 C   0  0  0
    2.8700   -1.5700    0.0000 C   0  0  0
    4.1300   -2.3100    0.0000 C   0  0  0
    0.3100   -0.1000    0.0000 C   0  0  0
   -0.9900    0.6100    0.0000 C   0  0  0
   -2.2400   -0.1400    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  1
  5 19  1
 19 20  2
  2 20  1
 18 21  2
  6 21  1
 21 22  1
  9 22  1
 22 23  2
 12 23  1
 16 23  1
M  END
> <Name>
Molecule3437

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3478

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2294

> <KregionPAH_Count>
1

> <Molecular_Weight>
292.33007

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3439
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 S   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  1 14  1
  9 14  1
M  END
> <Name>
Molecule3439

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3480

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2836

> <KregionPAH_Count>
0

> <Molecular_Weight>
199.27156

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3441
  MOLSOFT 08121118112D

 28 30  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    4.9372   -1.3609    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
   -6.5002    3.7446    0.0000 C   0  0  0
   -6.5050    5.2446    0.0000 C   0  0  0
   -7.8065    5.9905    0.0000 C   0  0  0
   -9.1031    5.2364    0.0000 C   0  0  0
   -9.0983    3.7364    0.0000 C   0  0  0
   -7.7969    2.9905    0.0000 C   0  0  0
  -10.4068    5.9800    0.0000 N   0  0  0
  -11.7031    5.2236    0.0000 C   0  0  0
  -12.7454    5.8181    0.0000 C   0  0  0
  -10.4172    7.4808    0.0000 C   0  0  0
  -11.4603    8.0742    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  9 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 15 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
 21 24  1
 24 25  1
 25 26  1
 24 27  1
 27 28  1
M  END
> <Name>
Molecule3441

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
2

> <ArN_CH2_2min_Count>
2

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3482

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1975

> <KregionPAH_Count>
0

> <Molecular_Weight>
372.54567

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3442
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    6.3495    0.0668    0.0000 C   0  0  0
    5.5976    1.3869    0.0000 C   0  0  0
    4.0937    1.3869    0.0000 C   0  0  0
    3.3418    0.0668    0.0000 C   0  0  0
    4.0937   -1.2198    0.0000 C   0  0  0
    5.5976   -1.2198    0.0000 C   0  0  0
    3.3418   -2.5064    0.0000 C   0  0  0
    1.8547   -2.5064    0.0000 C   0  0  0
    1.0861   -1.2198    0.0000 C   0  0  0
   -0.4010   -1.2198    0.0000 N   0  0  0
   -1.1529    0.0668    0.0000 C   0  0  0
   -2.6567    0.0668    0.0000 C   0  0  0
   -3.4087    1.3869    0.0000 C   0  0  0
   -2.6567    2.6735    0.0000 C   0  0  0
   -3.4087    3.9768    0.0000 C   0  0  0
   -2.6567    5.2634    0.0000 C   0  0  0
   -1.1529    5.2634    0.0000 C   0  0  0
   -0.4010    3.9768    0.0000 C   0  0  0
   -1.1529    2.6735    0.0000 C   0  0  0
   -0.4010    1.3869    0.0000 C   0  0  0
    1.0861    1.3869    0.0000 C   0  0  0
    1.8547    0.0668    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 14 19  1
 19 20  2
 11 20  1
 20 21  1
 21 22  2
  4 22  1
  9 22  1
M  END
> <Name>
Molecule3442

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3483

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
387

> <KregionPAH_Count>
0

> <Molecular_Weight>
279.33461

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
3

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3443
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Br  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3443

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3484

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1552

> <KregionPAH_Count>
0

> <Molecular_Weight>
202.00546

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3444
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
M  END
> <Name>
Molecule3444

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3485

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4173

> <KregionPAH_Count>
0

> <Molecular_Weight>
98.95916

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3445
  MOLSOFT 08121118112D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -5.1933    2.7032    0.0000 C   0  0  0
   -5.1950    1.5032    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    4.9360   -1.3500    0.0000 Cl  0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0058    3.0010    0.0000 N   0  0  0
   -1.2905    3.7573    0.0000 C   0  0  0
   -1.2846    5.2581    0.0000 C   0  0  0
   -2.5809    6.0145    0.0000 C   0  0  0
   -2.5750    7.5153    0.0000 N   0  0  0
   -3.8713    8.2716    0.0000 C   0  0  0
   -3.8655    9.7724    0.0000 C   0  0  0
   -4.9019   10.3772    0.0000 Cl  0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 10 12  2
 12 13  1
 13 14  2
  8 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  1
 15 24  2
  6 24  1
 24 25  1
  3 25  2
M  END
> <Name>
Molecule3445

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3486

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1949

> <KregionPAH_Count>
0

> <Molecular_Weight>
378.29553

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3449
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  4  9  1
M  END
> <Name>
Molecule3449

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3490

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
874

> <KregionPAH_Count>
0

> <Molecular_Weight>
130.18816

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3450
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
    1.4975   -3.0485    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  2
  2 19  1
 10 19  1
M  END
> <Name>
Molecule3450

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3491

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
325

> <KregionPAH_Count>
0

> <Molecular_Weight>
242.31446

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3452
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    0.2606    0.1503    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
M  END
> <Name>
Molecule3452

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3493

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
411

> <KregionPAH_Count>
0

> <Molecular_Weight>
74.08184

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3454
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
M  END
> <Name>
Molecule3454

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3495

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
751

> <KregionPAH_Count>
0

> <Molecular_Weight>
88.10512

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3456
  MOLSOFT 08121118112D

 35 38  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -1.2667    6.0029    0.0000 C   0  0  0
   -1.2652    7.5002    0.0000 C   0  0  0
   -2.5792    8.2501    0.0000 C   0  0  0
   -3.8764    7.5027    0.0000 C   0  0  0
   -5.1721    8.2526    0.0000 C   0  0  0
   -6.4692    7.5052    0.0000 C   0  0  0
   -6.4706    6.0079    0.0000 C   0  0  0
   -5.1749    5.2580    0.0000 C   0  0  0
   -3.8778    6.0054    0.0000 C   0  0  0
   -2.5866    9.7509    0.0000 S   0  0  0
   -1.5508   10.3568    0.0000 O   0  0  0
   -3.6290   10.3454    0.0000 O   0  0  0
   -2.5932   10.9509    0.0000 O   0  0  0
    1.2964    2.9981    0.0000 S   0  0  0
    2.3353    3.5988    0.0000 O   0  0  0
    0.2570    3.5978    0.0000 O   0  0  0
    1.2959    4.1981    0.0000 O   0  0  0
    3.8926   -1.4991    0.0000 S   0  0  0
    3.8934   -2.6991    0.0000 O   0  0  0
    4.9317   -0.8987    0.0000 O   0  0  0
    4.9322   -2.0986    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 14 23  1
 18 23  1
 17 24  1
 24 25  2
 24 26  2
 24 27  1
  9 28  1
 28 29  2
 28 30  2
 28 31  1
  7 32  1
 32 33  2
 32 34  2
 32 35  1
M  END
> <Name>
Molecule3456

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3497

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4004

> <KregionPAH_Count>
0

> <Molecular_Weight>
538.52755

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3457
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.5190    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    4.7737    1.4291    0.0000 N   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 11 13  2
 13 14  1
 14 15  2
  2 15  1
  9 15  1
M  END
> <Name>
Molecule3457

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3498

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
653

> <KregionPAH_Count>
0

> <Molecular_Weight>
196.24778

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3458
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
    5.2000   -1.2000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  6  8  1
M  END
> <Name>
Molecule3458

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3499

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2950

> <KregionPAH_Count>
0

> <Molecular_Weight>
116.07875

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3459
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Cl  0  0  0
    0.2609    1.3502    0.0000 Cl  0  0  0
    2.6000    0.0000    0.0000 N   0  3  0
    3.6394    0.5997    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 O   0  5  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  5  7  1
M  CHG  2   5   1   7  -1
M  END
> <Name>
Molecule3459

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3500

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3439

> <KregionPAH_Count>
0

> <Molecular_Weight>
143.95671

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
5

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3460
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
   -1.0413   -1.6571    0.0000 C   0  0  0
    0.0000   -1.0607    0.0000 C   0  0  0
    1.0412   -1.6573    0.0000 C   0  0  0
    1.0607    0.0000    0.0000 C   0  0  0
    0.0000    1.0607    0.0000 O   0  0  0
   -1.0607    0.0000    0.0000 C   0  0  0
   -2.2607    0.0000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  2  6  1
  6  7  2
M  END
> <Name>
Molecule3460

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3501

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3478

> <KregionPAH_Count>
0

> <Molecular_Weight>
100.11582

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3461
  MOLSOFT 08121118112D

 32 34  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.8942   -1.4964    0.0000 C   0  0  0
    5.1929   -0.7441    0.0000 N   0  0  0
    6.4942   -1.4919    0.0000 C   0  0  0
    7.7933   -0.7419    0.0000 C   0  0  0
    9.0923   -1.4919    0.0000 C   0  0  0
    9.0923   -2.9919    0.0000 C   0  0  0
    7.7933   -3.7419    0.0000 C   0  0  0
    6.4943   -2.9919    0.0000 C   0  0  0
   10.3906   -3.7449    0.0000 C   0  0  0
   11.4308   -3.1467    0.0000 O   0  0  0
   10.3885   -5.2457    0.0000 N   0  0  0
   11.6867   -5.9988    0.0000 C   0  0  3
   11.6846   -7.4996    0.0000 C   0  0  0
   12.9828   -8.2527    0.0000 C   0  0  0
   12.9807   -9.7535    0.0000 C   0  0  0
   14.0187  -10.3556    0.0000 O   0  0  0
   11.9405  -10.3517    0.0000 O   0  0  0
   12.9893   -5.2533    0.0000 C   0  0  0
   14.0266   -5.8565    0.0000 O   0  0  0
   12.9934   -4.0533    0.0000 O   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 14 17  1
 17 18  2
 17 19  1
 20 19  1
 20 21  1
 21 22  1
 22 23  1
 23 24  2
 23 25  1
 20 26  1
 26 27  2
 26 28  1
  8 29  1
 29 30  2
 30 31  1
  6 31  1
 31 32  2
  2 32  1
M  END
> <Name>
Molecule3461

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3502

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4124

> <KregionPAH_Count>
0

> <Molecular_Weight>
441.39745

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3462
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
  5 11  1
 11 12  2
 11 13  1
M  CHG  4   8   1  10  -1  11   1  13  -1
M  END
> <Name>
Molecule3462

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3503

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
834

> <KregionPAH_Count>
0

> <Molecular_Weight>
183.1216

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule3463
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 N   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 N   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.3393    0.1503    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
M  END
> <Name>
Molecule3463

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3504

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
848

> <KregionPAH_Count>
0

> <Molecular_Weight>
189.30172

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3464
  MOLSOFT 08121118112D

 17 20  0  0  0  0  0  0  0  0999 V2000
   -4.1271    1.7806    0.0000 O   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 N   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 15 16  1
  5 16  1
 16 17  2
  8 17  1
 12 17  1
M  END
> <Name>
Molecule3464

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3505

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3373

> <KregionPAH_Count>
0

> <Molecular_Weight>
219.23805

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3465
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -9.0967    3.7462    0.0000 N   0  3  0
   -9.0951    4.9462    0.0000 O   0  0  0
  -10.1370    3.1480    0.0000 O   0  5  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 12 15  1
 15 16  2
 15 17  1
  6 18  1
 18 19  2
  3 19  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule3465

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3506

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1808

> <KregionPAH_Count>
0

> <Molecular_Weight>
255.26861

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3467
  MOLSOFT 08121118112D

 39 43  0  0  0  0  0  0  0  0999 V2000
    3.0163   -2.1439    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  3
    1.6100   -2.2500    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  3
    0.4500    0.5900    0.0000 C   0  0  3
    0.0000    2.0200    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  3
   -4.1100    1.2500    0.0000 C   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  3
   -4.4900   -1.3800    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  3
   -1.5465   -1.4850    0.0000 C   0  0  0
   -6.5574    0.2265    0.0000 O   0  0  0
   -7.4722   -0.9633    0.0000 C   0  0  0
   -7.0137   -2.0723    0.0000 O   0  0  0
   -8.9601   -0.7669    0.0000 C   0  0  0
   -9.8749   -1.9567    0.0000 O   0  0  0
  -11.3628   -1.7603    0.0000 C   0  0  0
  -12.2789   -2.9482    0.0000 C   0  0  0
  -13.7656   -2.7489    0.0000 C   0  0  0
  -14.3363   -1.3617    0.0000 C   0  0  0
  -13.4204   -0.1738    0.0000 C   0  0  0
  -11.9337   -0.3731    0.0000 C   0  0  0
  -15.8234   -1.1592    0.0000 N   0  0  0
  -16.3925    0.2296    0.0000 C   0  0  0
  -17.8796    0.4320    0.0000 C   0  0  0
  -18.3346    1.5424    0.0000 Cl  0  0  0
  -16.7444   -2.3442    0.0000 C   0  0  0
  -18.2313   -2.1401    0.0000 C   0  0  0
  -18.9677   -3.0876    0.0000 Cl  0  0  0
    1.9900    0.3700    0.0000 C   0  0  3
    2.9600    1.5900    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    6.2601   -0.1538    0.0000 O   0  0  0
    4.1100   -1.2500    0.0000 N   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  1
  9  8  1
  9 10  1
 11 10  1
 11 12  1
 12 13  1
 14 13  1
  5 14  1
  9 14  1
 14 15  1
 11 16  1
 16 17  1
 17 18  2
 17 19  1
 19 20  1
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 21 26  1
 24 27  1
 27 28  1
 28 29  1
 29 30  1
 27 31  1
 31 32  1
 32 33  1
  6 34  1
  2 34  1
 34 35  1
 35 36  1
 36 37  1
 37 38  2
 37 39  1
  2 39  1
M  END
> <Name>
Molecule3467

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3508

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1927

> <KregionPAH_Count>
0

> <Molecular_Weight>
579.59806

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
2

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3468
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.0907   -2.3426    0.0000 O   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 S   0  0  0
    0.8955    2.0810    0.0000 O   0  0  0
    2.8908    1.4370    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  4  6  2
  4  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  2 12  1
  7 12  1
M  END
> <Name>
Molecule3468

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3509

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4181

> <KregionPAH_Count>
0

> <Molecular_Weight>
183.1845

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3470
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    5.4070   -7.8892    0.0000 O   0  5  0
    6.1107   -6.9172    0.0000 N   0  3  0
    7.3043   -7.0409    0.0000 O   0  0  0
    5.4984   -5.5497    0.0000 C   0  0  0
    4.0312   -5.2378    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    5.2447   -3.1359    0.0000 C   0  0  0
    6.2484   -4.2507    0.0000 S   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  4  8  1
  6  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  2
 12 18  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3470

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3511

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
499

> <KregionPAH_Count>
0

> <Molecular_Weight>
282.70288

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3471
  MOLSOFT 08121118112D

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    5.2030   -1.5008    0.0000 C   0  0  0
    6.2431   -2.0994    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
    9.0999    1.9500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   15.5999   -1.2000    0.0000 O   0  0  0
   16.8999    0.7500    0.0000 O   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.4998    0.7500    0.0000 C   0  0  3
   19.5029    2.2508    0.0000 C   0  0  0
   20.5430    2.8494    0.0000 C   0  0  0
   20.7998    0.0000    0.0000 C   0  0  0
   22.0998    0.7500    0.0000 C   0  0  0
   23.3998    0.0000    0.0000 C   0  0  0
   24.4392    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  5  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  2
 16 18  1
 18 19  1
 20 19  1
 20 21  1
 21 22  1
 20 23  1
 23 24  1
 24 25  1
 25 26  1
M  END
> <Name>
Molecule3471

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3512

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1401

> <KregionPAH_Count>
0

> <Molecular_Weight>
370.56647

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3473
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
  -10.1424    5.4030    0.0000 C   0  0  0
   -9.1040    6.0044    0.0000 N   0  0  0
   -9.1059    7.2044    0.0000 C   0  0  0
   -7.8028    5.2564    0.0000 C   0  0  0
   -6.5036    6.0062    0.0000 C   0  0  0
   -5.2047    5.2560    0.0000 C   0  0  0
   -5.2049    3.7560    0.0000 C   0  0  0
   -6.5041    3.0062    0.0000 C   0  0  0
   -7.8030    3.7564    0.0000 C   0  0  0
   -3.9067    3.0027    0.0000 N   0  0  0
   -3.9091    1.5019    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 15 20  1
 20 21  2
 12 21  1
M  END
> <Name>
Molecule3473

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3514

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2734

> <KregionPAH_Count>
0

> <Molecular_Weight>
275.34768

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3475
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.8509   -5.8560    0.0000 N   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  3
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 S   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    5.1877   -7.2109    0.0000 O   0  0  0
    6.2297   -5.4127    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  2 12  1
 12 13  2
 12 14  1
M  END
> <Name>
Molecule3475

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3516

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4236

> <KregionPAH_Count>
0

> <Molecular_Weight>
211.28072

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3477
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -9.0967    3.7462    0.0000 N   0  3  0
   -9.0951    4.9462    0.0000 O   0  0  0
  -10.1370    3.1480    0.0000 O   0  5  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 11 14  1
 14 15  2
 14 16  1
  5 17  1
 17 18  2
  2 18  1
M  CHG  2  14   1  16  -1
M  END
> <Name>
Molecule3477

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3519

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1421

> <KregionPAH_Count>
0

> <Molecular_Weight>
239.26922

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3482
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  3
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  3
    0.0000   -1.9486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  3
    0.0000    1.9486    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  8  9  1
  9 10  1
 10 11  1
 12 11  1
  2 12  1
  6 12  1
 12 13  1
M  END
> <Name>
Molecule3482

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3524

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
22

> <KregionPAH_Count>
0

> <Molecular_Weight>
182.30248

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3484
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  1
 13 15  2
  5 15  1
 15 16  1
  2 16  2
M  END
> <Name>
Molecule3484

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3526

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2093

> <KregionPAH_Count>
0

> <Molecular_Weight>
208.25847

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3486
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 F   0  0  0
    1.5608   -0.6002    0.0000 F   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Cl  0  0  0
    3.9000    1.9500    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  1
  3  6  1
  6  7  1
  6  8  1
M  END
> <Name>
Molecule3486

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3528

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3395

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.96606

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3487
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -1.7861   -5.3299    0.0000 O   0  5  0
   -2.8193   -4.7195    0.0000 N   0  3  0
   -3.8643   -5.3094    0.0000 O   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  4 21  1
 16 21  1
 15 22  1
  5 22  1
 22 23  2
  8 23  1
 12 23  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3487

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3529

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3616

> <KregionPAH_Count>
0

> <Molecular_Weight>
299.32271

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3489
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.5291   -1.3672    0.0000 Cl  0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -5.2049    2.6909    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
  7 13  1
 13 14  1
  5 15  1
 15 16  2
  2 16  1
M  END
> <Name>
Molecule3489

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3531

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
655

> <KregionPAH_Count>
0

> <Molecular_Weight>
254.11196

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3491
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -2.6030    2.9985    0.0000 C   0  0  0
   -3.9023    3.7481    0.0000 C   0  0  0
   -3.9029    5.2481    0.0000 C   0  0  0
   -2.6041    5.9986    0.0000 C   0  0  0
   -1.3048    5.2491    0.0000 C   0  0  0
   -1.3042    3.7491    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  4  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
  7 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
M  END
> <Name>
Molecule3491

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3533

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2873

> <KregionPAH_Count>
0

> <Molecular_Weight>
244.33034

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3494
  MOLSOFT 08121118112D

 16 15  0  0  0  0  0  0  0  0999 V2000
   11.6999    1.9500    0.0000 N   0  0  0
   11.6999    0.7500    0.0000 C   0  0  3
   10.3999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    1.9500    0.0000 O   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.0393    0.5997    0.0000 O   0  0  0
   12.9999   -1.2000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  9  8  1
  9 10  1
  9 11  1
 11 12  2
 11 13  1
  2 14  1
 14 15  2
 14 16  1
M  END
> <Name>
Molecule3494

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3536

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1086

> <KregionPAH_Count>
0

> <Molecular_Weight>
233.26486

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3495
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.4391    0.2006    0.0000 C   0  0  0
   -0.5700    0.8500    0.0000 C   0  0  0
   -0.5734    2.0500    0.0000 C   0  0  0
   -1.7900    1.6300    0.0000 C   0  0  0
   -2.9900    0.8500    0.0000 C   0  0  3
   -4.2000    1.6300    0.0000 C   0  0  3
   -4.8261    0.6063    0.0000 C   0  0  0
   -5.7700    2.5400    0.0000 C   0  0  0
   -5.4000    0.8500    0.0000 C   0  0  3
   -6.8495    0.5011    0.0000 C   0  0  0
   -7.6805    1.3669    0.0000 O   0  0  0
   -5.4000   -0.7000    0.0000 C   0  0  0
   -4.2000   -1.4800    0.0000 C   0  0  0
   -2.9900   -0.7000    0.0000 C   0  0  3
   -2.6511   -1.8512    0.0000 O   0  0  0
   -0.5700   -0.7000    0.0000 C   0  0  0
   -6.7015   -1.4490    0.0000 C   0  0  0
   -6.7034   -2.6490    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  6  8  1
  9  8  1
  6  9  1
  9 10  1
 10 11  2
  9 12  1
 12 13  2
 14 13  1
  5 14  1
 14 15  1
 14 16  1
  2 16  1
 12 17  1
 17 18  2
M  END
> <Name>
Molecule3495

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3537

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3549

> <KregionPAH_Count>
0

> <Molecular_Weight>
248.3175

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
2

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3496
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 Cl  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
M  END
> <Name>
Molecule3496

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3538

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
169

> <KregionPAH_Count>
0

> <Molecular_Weight>
162.61558

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3497
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.2387    0.8917    0.0000 C   0  0  0
   -5.2024    2.6932    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  8 11  1
 11 12  2
 11 13  1
 13 14  1
 14 15  1
 14 16  1
M  END
> <Name>
Molecule3497

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3539

> <Kazius>
1

> <KaziusExpAmes>
0
0

> <KaziusIndex>
3375
4251

> <KregionPAH_Count>
0

> <Molecular_Weight>
221.29876

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3499
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.2489    3.5938    0.0000 O   0  5  0
   -1.2907    2.9981    0.0000 N   0  3  0
   -2.3272    3.6028    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  4 13  1
  8 13  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3499

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3541

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2609

> <KregionPAH_Count>
0

> <Molecular_Weight>
173.16808

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3500
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 10 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule3500

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3542

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
242

> <KregionPAH_Count>
0

> <Molecular_Weight>
193.15618

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3503
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -1.0226    3.6090    0.0000 O   0  5  0
    0.0120    3.0009    0.0000 N   0  3  0
    1.0556    3.5932    0.0000 O   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0120   -3.0009    0.0000 N   0  3  0
    1.0556   -3.5932    0.0000 O   0  0  0
   -1.0226   -3.6090    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  4 17  1
 12 17  1
 11 18  1
 18 19  2
 18 20  1
M  CHG  4   1  -1   2   1  18   1  20  -1
M  END
> <Name>
Molecule3503

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3545

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1415

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.22431

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule3505
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 P   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    1.2761   -0.7669    0.0000 O   0  0  0
    1.2770   -1.9669    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 Cl  0  0  0
    6.5000    1.9500    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  3  7  1
  7  8  1
  8  9  2
  9 10  1
  9 11  1
M  END
> <Name>
Molecule3505

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3547

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3814

> <KregionPAH_Count>
0

> <Molecular_Weight>
220.97574

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3506
  MOLSOFT 08121118112D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.2384   -0.9019    0.0000 C   0  0  0
    5.1988   -1.5012    0.0000 C   0  0  0
    5.1984   -2.7012    0.0000 C   0  0  0
    6.2377   -2.1017    0.0000 C   0  0  0
    3.8990   -0.7508    0.0000 C   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    2.5984   -2.7004    0.0000 C   0  0  0
    3.6377   -2.1009    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4990    0.7409    0.0000 O   0  0  0
   -7.8003    1.4887    0.0000 C   0  0  0
   -9.0990    0.7364    0.0000 C   0  0  0
  -10.4003    1.4841    0.0000 N   0  3  0
  -10.4024    2.6841    0.0000 C   0  0  0
   -9.3622    2.0861    0.0000 C   0  0  0
  -11.6990    0.7318    0.0000 C   0  0  0
  -13.0003    1.4796    0.0000 C   0  0  0
  -14.2993    0.7296    0.0000 C   0  0  0
  -15.5984    1.4796    0.0000 C   0  0  0
  -15.5984    2.9796    0.0000 C   0  0  0
  -14.2994    3.7296    0.0000 C   0  0  0
  -13.0004    2.9796    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  1
  6  8  1
  6  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 19 21  1
 19 22  1
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 23 28  1
 12 29  1
 29 30  2
  9 30  1
M  CHG  1  19   1
M  END
> <Name>
Molecule3506

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3548

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3981

> <KregionPAH_Count>
0

> <Molecular_Weight>
412.62788

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3507
  MOLSOFT 08121118112D

 22 27  0  0  0  0  0  0  0  0999 V2000
   -4.5015    1.8773    0.0000 C   0  0  0
   -4.5015    0.3432    0.0000 C   0  0  0
   -3.2298   -0.3634    0.0000 C   0  0  0
   -3.2298   -1.8975    0.0000 C   0  0  0
   -1.9177   -2.6242    0.0000 C   0  0  0
   -0.6460   -1.8975    0.0000 C   0  0  0
    0.6258   -2.6242    0.0000 C   0  0  0
    1.9379   -1.8975    0.0000 C   0  0  0
    3.2096   -2.6242    0.0000 C   0  0  0
    4.5217   -1.8975    0.0000 C   0  0  0
    4.5217   -0.3634    0.0000 C   0  0  0
    3.2096    0.3432    0.0000 C   0  0  0
    3.2096    1.8773    0.0000 C   0  0  0
    1.9379    2.6646    0.0000 C   0  0  0
    0.6258    1.8773    0.0000 C   0  0  0
   -0.6460    2.6646    0.0000 C   0  0  0
   -1.9177    1.8773    0.0000 C   0  0  0
   -3.2298    2.6646    0.0000 C   0  0  0
   -1.9177    0.3432    0.0000 C   0  0  0
   -0.6460   -0.3634    0.0000 C   0  0  0
    0.6258    0.3432    0.0000 C   0  0  0
    1.9379   -0.3634    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  1 18  1
 17 19  1
  3 19  1
 19 20  2
  6 20  1
 20 21  1
 15 21  1
 21 22  2
  8 22  1
 12 22  1
M  END
> <Name>
Molecule3507

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3549

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3899

> <KregionPAH_Count>
2

> <Molecular_Weight>
276.33067

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
8

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3508
  MOLSOFT 08121118112D

 12 15  0  0  0  0  0  0  0  0999 V2000
    1.2963   -2.2453    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    1.2963    2.2453    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 N   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 12 11  1
 12  1  1
  2 12  1
M  END
> <Name>
Molecule3508

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3550

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
338

> <KregionPAH_Count>
0

> <Molecular_Weight>
161.15737

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
2

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3510
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  8 10  1
 10 11  2
  5 11  1
M  END
> <Name>
Molecule3510

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3552

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2372

> <KregionPAH_Count>
0

> <Molecular_Weight>
149.14667

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3511
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 F   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 F   0  0  0
    2.6000   -1.2000    0.0000 F   0  0  0
    3.6391   -0.6002    0.0000 F   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  1
  3  6  1
M  END
> <Name>
Molecule3511

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3553

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1244

> <KregionPAH_Count>
0

> <Molecular_Weight>
102.03089

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3513
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  1
  7  9  2
  2  9  1
M  END
> <Name>
Molecule3513

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3555

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
264

> <KregionPAH_Count>
0

> <Molecular_Weight>
162.0166

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3514
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -1.1749    5.5949    0.0000 C   0  0  0
   -2.3918    4.7137    0.0000 C   0  0  0
   -3.1332    3.4129    0.0000 O   0  0  0
   -3.3010    1.9163    0.0000 C   0  0  0
   -2.8254    0.4896    0.0000 C   0  0  0
   -1.8323   -0.6154    0.0000 O   0  0  0
   -0.4476   -1.2169    0.0000 C   0  0  0
   -1.2029   -2.5317    0.0000 C   0  0  0
   -0.4476   -3.8325    0.0000 C   0  0  0
    1.0490   -3.8325    0.0000 C   0  0  0
    1.7764   -2.5317    0.0000 C   0  0  0
    1.0490   -1.2169    0.0000 C   0  0  0
    2.4058   -0.6154    0.0000 O   0  0  0
    3.4269    0.4896    0.0000 C   0  0  0
    3.8745    1.9163    0.0000 C   0  0  0
    3.7346    3.4129    0.0000 O   0  0  0
    2.9653    4.7137    0.0000 C   0  0  0
    1.7484    5.5949    0.0000 C   0  0  0
    0.2937    5.9027    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
  1 19  1
M  END
> <Name>
Molecule3514

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3556

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2587

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.3056

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3516
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
    6.9616   -2.2794    0.0000 C   0  0  0
    6.3513   -1.2462    0.0000 O   0  0  0
    4.8506   -1.2602    0.0000 C   0  0  0
    4.2606   -2.3052    0.0000 O   0  0  0
    4.0872    0.0320    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
   -3.6187   -1.4919    0.0000 C   0  0  0
   -4.6549   -0.8867    0.0000 O   0  0  0
   -3.6267   -2.9927    0.0000 C   0  0  0
   -4.9282   -3.7385    0.0000 C   0  0  0
   -4.9331   -5.2385    0.0000 C   0  0  0
   -3.6365   -5.9928    0.0000 C   0  0  0
   -3.6404   -7.1928    0.0000 F   0  0  0
   -2.3350   -5.2470    0.0000 C   0  0  0
   -2.3301   -3.7470    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
  6 14  2
 11 15  1
 15 16  2
 15 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 20 22  1
 22 23  2
 17 23  1
M  END
> <Name>
Molecule3516

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3558

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2678

> <KregionPAH_Count>
0

> <Molecular_Weight>
313.28318

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3519
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.6332   -2.2426    0.0000 C   0  0  0
   -2.8264   -2.1154    0.0000 Cl  0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  1
M  END
> <Name>
Molecule3519

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3561

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1191

> <KregionPAH_Count>
0

> <Molecular_Weight>
148.5444

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3521
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -4.9395    1.3433    0.0000 O   0  0  0
   -3.8969   -0.4545    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  1
 10 12  1
 12 13  2
 12 14  1
M  END
> <Name>
Molecule3521

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3563

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3113

> <KregionPAH_Count>
0

> <Molecular_Weight>
195.21512

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3522
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2526    1.3618    0.0000 N   0  0  0
   -6.2524    0.2436    0.0000 C   0  0  0
   -5.4979   -1.0529    0.0000 C   0  0  0
   -4.0317   -0.7359    0.0000 S   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  2
  3  5  1
  2  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 11 15  1
  9 16  1
 16 17  2
  6 17  1
M  END
> <Name>
Molecule3522

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3564

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1231

> <KregionPAH_Count>
0

> <Molecular_Weight>
249.28564

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3523
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
M  END
> <Name>
Molecule3523

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3565

> <Kazius>
1

> <KaziusExpAmes>
0
0

> <KaziusIndex>
279
3626

> <KregionPAH_Count>
0

> <Molecular_Weight>
74.07854

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3525
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    1.3497    0.0000 S   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  2
M  END
> <Name>
Molecule3525

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3567

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1238

> <KregionPAH_Count>
0

> <Molecular_Weight>
87.14349

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3527
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -2.3272    3.6028    0.0000 O   0  0  0
   -1.2907    2.9981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  3
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  3 12  1
  7 12  1
M  END
> <Name>
Molecule3527

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3569

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
580

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.20107

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3528
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Br  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
M  END
> <Name>
Molecule3528

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3570

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2640

> <KregionPAH_Count>
0

> <Molecular_Weight>
199.87185

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3530
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 10 12  1
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule3530

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3572

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1278

> <KregionPAH_Count>
0

> <Molecular_Weight>
167.1189

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3532
  MOLSOFT 08121118112D

 32 32  0  0  0  0  0  0  0  0999 V2000
   15.3394   -1.3252    0.0000 C   0  0  0
   14.2989   -0.7273    0.0000 C   0  0  0
   14.2968    0.4727    0.0000 C   0  0  0
   13.0002   -1.4796    0.0000 C   0  0  0
   11.6990   -0.7319    0.0000 C   0  0  0
   10.4003   -1.4841    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  0
   -2.6109   -7.4996    0.0000 C   0  0  0
   -3.9117   -8.2482    0.0000 C   0  0  0
   -3.9148   -9.7490    0.0000 C   0  0  0
   -5.2156  -10.4976    0.0000 C   0  0  0
   -5.2187  -11.9984    0.0000 C   0  0  0
   -6.5195  -12.7469    0.0000 C   0  0  0
   -6.5220  -13.9469    0.0000 C   0  0  0
   -7.5577  -12.1451    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 19 20  1
 20 21  2
 20 22  1
 22 23  1
 23 24  1
 24 25  1
 25 26  1
 26 27  1
 27 28  1
 28 29  1
 29 30  1
 30 31  1
 30 32  1
M  END
> <Name>
Molecule3532

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3574

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3249

> <KregionPAH_Count>
0

> <Molecular_Weight>
446.66243

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3533
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
   -2.5988    1.5004    0.0000 C   0  0  0
   -2.5996    2.7004    0.0000 C   0  0  0
   -3.6378    0.9001    0.0000 C   0  0  0
   -3.6383    2.0999    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 N   0  3  0
   -1.0432    3.5993    0.0000 O   0  0  0
    1.0351    3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
  7 10  1
 10 11  2
 10 12  1
  6 13  1
 13 14  1
 13 15  1
 13 16  1
  5 17  1
 17 18  2
 17 19  1
M  CHG  4  10   1  12  -1  17   1  19  -1
M  END
> <Name>
Molecule3533

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3575

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1354

> <KregionPAH_Count>
0

> <Molecular_Weight>
266.29301

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule3535
  MOLSOFT 08121118112D

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 O   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  3
   18.1999   -1.2000    0.0000 C   0  0  0
   19.2393    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 15 14  1
 15 16  1
 15 17  1
M  END
> <Name>
Molecule3535

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3577

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2858

> <KregionPAH_Count>
0

> <Molecular_Weight>
234.33398

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3536
  MOLSOFT 08121118112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.7791    3.6578    0.0000 C   0  0  0
    3.8644    2.4608    0.0000 C   0  0  0
    2.6200    1.6200    0.0000 C   0  0  0
    1.5300    2.2500    0.0000 C   0  0  0
    0.0800    1.6900    0.0000 C   0  0  0
    0.1001    0.4902    0.0000 C   0  0  0
   -1.2700    2.1600    0.0000 C   0  0  3
   -2.3700    2.6397    0.0000 O   0  0  0
   -0.0280    2.9513    0.0000 C   0  0  0
    1.0551    2.4347    0.0000 O   0  0  0
   -2.5600    1.4700    0.0000 C   0  0  0
   -3.5943    2.0784    0.0000 O   0  0  0
   -2.5400    0.2400    0.0000 O   0  0  0
   -1.4200   -0.7900    0.0000 C   0  0  0
   -1.3900   -2.4900    0.0000 C   0  0  0
   -2.2900   -3.8500    0.0000 C   0  0  0
   -1.2400   -5.0900    0.0000 C   0  0  0
    0.3000   -4.4700    0.0000 N   0  0  0
    1.8500   -4.9000    0.0000 C   0  0  0
    2.7300   -3.4500    0.0000 C   0  0  0
    1.6800   -2.2700    0.0000 C   0  0  3
    1.5700   -0.8500    0.0000 O   0  0  0
    2.6500    0.0600    0.0000 C   0  0  0
    3.7429   -0.4355    0.0000 O   0  0  0
    0.1600   -2.8900    0.0000 C   0  0  3
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  7  5  1
  7  8  1
  7  9  1
  9 10  1
  7 11  1
 11 12  2
 11 13  1
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 21 20  1
 21 22  1
 22 23  1
  3 23  1
 23 24  2
 21 25  1
 25 15  1
 25 18  1
M  END
> <Name>
Molecule3536

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3578

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3554

> <KregionPAH_Count>
0

> <Molecular_Weight>
349.37831

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3538
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 S   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -7.7876   -1.5212    0.0000 N   0  3  0
   -7.7817   -2.7212    0.0000 O   0  0  0
   -8.8299   -0.9266    0.0000 O   0  5  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 10 13  1
 13 14  2
 13 15  1
  5 16  1
 16 17  2
  2 17  1
M  CHG  2  13   1  15  -1
M  END
> <Name>
Molecule3538

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3580

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1917

> <KregionPAH_Count>
0

> <Molecular_Weight>
246.285

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3539
  MOLSOFT 08121118112D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.3122    3.0925    0.0000 C   0  0  0
    3.2722    2.4940    0.0000 O   0  0  0
    3.2691    0.9935    0.0000 C   0  0  0
    4.5671    0.2243    0.0000 C   0  0  0
    4.5671   -1.2660    0.0000 C   0  0  0
    3.2691   -2.0191    0.0000 C   0  0  0
    1.9711   -1.2660    0.0000 C   0  0  0
    0.6891   -2.0191    0.0000 C   0  0  0
    0.6923   -3.2191    0.0000 O   0  0  0
   -0.6089   -1.2660    0.0000 C   0  0  0
   -1.9070   -2.0191    0.0000 C   0  0  0
   -1.9070   -3.2191    0.0000 O   0  0  0
   -3.2050   -1.2660    0.0000 C   0  0  0
   -4.5030   -2.0191    0.0000 C   0  0  0
   -5.8010   -1.2660    0.0000 C   0  0  3
   -6.8245   -0.6395    0.0000 O   0  0  0
   -5.8010    0.2243    0.0000 C   0  0  0
   -4.5030    0.9935    0.0000 C   0  0  3
   -4.5030    2.1935    0.0000 O   0  0  0
   -3.2050    0.2243    0.0000 C   0  0  0
   -1.9070    0.9935    0.0000 C   0  0  0
   -1.9070    2.1935    0.0000 O   0  0  0
   -0.6089    0.2243    0.0000 C   0  0  0
    0.6891    0.9935    0.0000 C   0  0  0
    0.6923    2.1935    0.0000 O   0  0  0
    1.9711    0.2243    0.0000 C   0  0  0
   -5.7660   -2.7459    0.0000 C   0  0  0
   -4.7277   -3.3475    0.0000 O   0  0  0
   -6.8060   -3.3447    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  1
 15 14  1
 15 16  1
 15 17  1
 18 17  1
 18 19  1
 18 20  1
 13 20  2
 20 21  1
 21 22  1
 21 23  2
 10 23  1
 23 24  1
 24 25  2
 24 26  1
  3 26  1
  7 26  2
 15 27  1
 27 28  2
 27 29  1
M  END
> <Name>
Molecule3539

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3581

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4213

> <KregionPAH_Count>
0

> <Molecular_Weight>
398.36281

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3541
  MOLSOFT 08121118112D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.2489   -7.3523    0.0000 C   0  0  0
    1.2891   -6.7541    0.0000 C   0  0  0
    2.5902   -6.0059    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    5.1937   -3.0076    0.0000 C   0  0  0
    6.2322   -3.6088    0.0000 O   0  0  0
    5.1958   -1.5068    0.0000 N   0  0  0
    6.4962   -0.7574    0.0000 C   0  0  0
    6.5004    0.7426    0.0000 C   0  0  0
    7.8016    1.4889    0.0000 C   0  0  0
    9.0985    0.7352    0.0000 C   0  0  0
    9.0942   -0.7648    0.0000 C   0  0  0
    7.7931   -1.5111    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    5.1863   -7.5109    0.0000 C   0  0  0
    6.4838   -8.2636    0.0000 C   0  0  0
    7.7844   -7.5162    0.0000 C   0  0  0
    7.7875   -6.0162    0.0000 C   0  0  0
    6.4900   -5.2636    0.0000 C   0  0  0
    2.5927   -4.5054    0.0000 C   0  0  0
    1.2925   -5.2533    0.0000 C   0  0  0
   -0.0054   -4.5013    0.0000 C   0  0  0
   -0.0030   -3.0013    0.0000 C   0  0  0
    1.2972   -2.2533    0.0000 C   0  0  0
    2.5951   -3.0054    0.0000 C   0  0  0
  1  2  1
  2  3  3
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
  9 14  1
  4 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
  4 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 21 26  1
M  END
> <Name>
Molecule3541

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3583

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3779

> <KregionPAH_Count>
0

> <Molecular_Weight>
347.4501

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3542
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 P   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -2.6030    2.9985    0.0000 C   0  0  0
   -3.9023    3.7481    0.0000 C   0  0  0
   -3.9029    5.2481    0.0000 C   0  0  0
   -2.6041    5.9986    0.0000 C   0  0  0
   -1.3048    5.2491    0.0000 C   0  0  0
   -1.3042    3.7491    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  4  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
  7 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
M  END
> <Name>
Molecule3542

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3584

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1902

> <KregionPAH_Count>
0

> <Molecular_Weight>
262.28546

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3544
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.7889    0.0269    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
   -3.6202   -1.4892    0.0000 C   0  0  0
   -4.6635   -2.0821    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
  2 10  2
  7 11  1
 11 12  3
M  END
> <Name>
Molecule3544

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3586

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1980

> <KregionPAH_Count>
0

> <Molecular_Weight>
158.16004

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3546
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  7  9  2
  2  9  1
  9 10  1
M  END
> <Name>
Molecule3546

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3588

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3338

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.44642

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3547
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
 13 14  1
 14 15  2
  9 15  1
 15 16  1
 16 17  2
 16 18  1
  6 18  1
 18 19  2
  2 19  1
M  END
> <Name>
Molecule3547

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3589

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3064

> <KregionPAH_Count>
0

> <Molecular_Weight>
254.2375

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3551
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
   -4.6420   -1.1706    0.0000 C   0  0  0
   -3.3407   -0.4229    0.0000 C   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
   -5.9406   -0.4182    0.0000 C   0  0  0
   -7.2420   -1.1658    0.0000 C   0  0  3
   -8.6628   -1.1201    0.0000 C   0  0  0
   -7.9128   -2.4192    0.0000 O   0  0  0
  1  2  1
  2  3  1
  4  3  1
  4  5  1
  5  6  1
  4  6  1
  1  7  1
  8  7  1
  8  9  1
  9 10  1
  8 10  1
M  END
> <Name>
Molecule3551

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3593

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3913

> <KregionPAH_Count>
0

> <Molecular_Weight>
142.19556

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
2

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3552
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
M  END
> <Name>
Molecule3552

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3594

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3519

> <KregionPAH_Count>
0

> <Molecular_Weight>
86.1323

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3554
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -7.7876   -1.5212    0.0000 N   0  3  0
   -7.7817   -2.7212    0.0000 O   0  0  0
   -8.8299   -0.9266    0.0000 O   0  5  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 13 16  1
 16 17  2
 16 18  1
  8 19  1
 19 20  2
  5 20  1
M  CHG  2  16   1  18  -1
M  END
> <Name>
Molecule3554

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3596

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1675

> <KregionPAH_Count>
0

> <Molecular_Weight>
271.27132

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3555
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.3394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
M  END
> <Name>
Molecule3555

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3597

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3547

> <KregionPAH_Count>
0

> <Molecular_Weight>
60.09502

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3557
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 N   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -2.3548    0.7651    0.0000 O   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  2  7  1
M  END
> <Name>
Molecule3557

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3599

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1974

> <KregionPAH_Count>
0

> <Molecular_Weight>
100.07606

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3558
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    2.6015    2.7002    0.0000 O   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -2.5978    2.7002    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
 12 13  1
 13 14  1
 13 15  2
  8 15  1
 15 16  1
 16 17  2
 16 18  1
  5 18  1
 18 19  2
  2 19  1
 19 20  1
M  END
> <Name>
Molecule3558

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3600

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1112

> <KregionPAH_Count>
0

> <Molecular_Weight>
272.20971

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3559
  MOLSOFT 08121118112D

  6  6  0  0  0  0  0  0  0  0999 V2000
   -4.3812   -1.0207    0.0000 C   0  0  0
   -3.3407   -0.4229    0.0000 O   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  1
  2  3  1
  4  3  1
  4  5  1
  5  6  1
  4  6  1
M  END
> <Name>
Molecule3559

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3601

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
812

> <KregionPAH_Count>
0

> <Molecular_Weight>
88.10512

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3561
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -2.6024    2.6977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.5291   -1.3672    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  1
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
 10 16  1
M  END
> <Name>
Molecule3561

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3603

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1712

> <KregionPAH_Count>
0

> <Molecular_Weight>
212.29023

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3563
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
M  END
> <Name>
Molecule3563

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3605

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2477

> <KregionPAH_Count>
0

> <Molecular_Weight>
94.49702

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3564
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 Br  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  1
  5  6  1
M  END
> <Name>
Molecule3564

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3606

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1897

> <KregionPAH_Count>
0

> <Molecular_Weight>
191.8818

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3565
  MOLSOFT 08121118112D

 41 44  0  0  0  0  0  0  0  0999 V2000
   -1.7116   -4.3964    0.0000 C   0  0  0
   -2.0206   -3.2368    0.0000 O   0  0  0
   -3.4695   -2.8455    0.0000 N   0  0  0
   -3.8560   -1.3953    0.0000 C   0  0  0
   -2.7908   -0.3380    0.0000 C   0  0  0
   -3.0974    0.8222    0.0000 O   0  0  0
   -1.3423   -0.7310    0.0000 N   0  0  0
   -0.2817    0.3219    0.0000 C   0  0  3
    1.2474    0.3219    0.0000 C   0  0  3
    2.5149   -0.4426    0.0000 S   0  0  0
    3.8026    0.3219    0.0000 C   0  0  0
    3.8026    1.8309    0.0000 C   0  0  0
    2.5149    2.5552    0.0000 C   0  0  0
    1.2474    1.8309    0.0000 N   0  0  0
   -0.2817    1.8309    0.0000 C   0  0  0
   -1.1302    2.6794    0.0000 O   0  0  0
    2.5080    4.0565    0.0000 C   0  0  0
    1.4658    4.6513    0.0000 O   0  0  0
    3.8038    4.8138    0.0000 O   0  0  0
    3.7967    6.3146    0.0000 C   0  0  0
    5.0925    7.0719    0.0000 O   0  0  0
    5.0855    8.5727    0.0000 C   0  0  0
    4.0433    9.1675    0.0000 O   0  0  0
    6.3812    9.3300    0.0000 C   0  0  0
    6.3756   10.5300    0.0000 C   0  0  0
    7.4234    8.7352    0.0000 C   0  0  0
    7.4175    9.9350    0.0000 C   0  0  0
    5.0953    2.5932    0.0000 C   0  0  0
    6.4025    1.8557    0.0000 C   0  0  0
    7.6952    2.6182    0.0000 C   0  0  0
    7.8162    4.1005    0.0000 S   0  0  0
    9.2798    4.4290    0.0000 C   0  0  0
   10.0445    3.1386    0.0000 N   0  0  0
    9.0535    2.0126    0.0000 C   0  0  0
    9.3094    0.8402    0.0000 C   0  0  0
   -5.3045   -1.0023    0.0000 C   0  0  0
   -6.4539   -1.9460    0.0000 C   0  0  0
   -7.7077   -1.1226    0.0000 S   0  0  0
   -7.3120    0.3243    0.0000 C   0  0  0
   -8.0624    1.2607    0.0000 N   0  0  0
   -5.8137    0.3950    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  5  7  1
  8  7  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  1
  8 15  1
 15 16  2
 13 17  1
 17 18  2
 17 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  2
 22 24  1
 24 25  1
 24 26  1
 24 27  1
 12 28  1
 28 29  2
 29 30  1
 30 31  1
 31 32  1
 32 33  2
 33 34  1
 30 34  2
 34 35  1
  4 36  1
 36 37  2
 37 38  1
 38 39  1
 39 40  1
 39 41  2
 36 41  1
M  END
> <Name>
Molecule3565

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3607

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1438

> <KregionPAH_Count>
0

> <Molecular_Weight>
620.72082

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3566
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -0.1779   -3.7398    0.0000 C   0  0  0
    1.0157   -3.6164    0.0000 N   0  0  0
    1.8954   -4.8324    0.0000 N   0  0  0
    1.4057   -5.9280    0.0000 O   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    2.8218   -2.1229    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 N   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
   -1.4553   -2.0031    0.0000 C   0  0  0
    2.6375    0.8603    0.0000 N   0  0  0
    3.5307    0.0589    0.0000 C   0  0  0
    2.9474    2.3287    0.0000 N   0  0  0
    4.0879    2.7019    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  2  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  7 11  1
 11 12  1
  8 13  1
 13 14  1
 13 15  1
 15 16  2
M  END
> <Name>
Molecule3566

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3608

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1847

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.1927

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
4

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3567
  MOLSOFT 08121118112D

 20 24  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.7248   -1.2135    0.0000 C   0  0  0
   -3.5592   -2.5175    0.0000 C   0  0  0
   -5.0592   -2.5177    0.0000 C   0  0  0
   -5.8094   -1.2188    0.0000 C   0  0  0
   -5.0972    0.1560    0.0000 C   0  0  0
   -5.7073    1.5264    0.0000 C   0  0  0
   -4.8257    2.7399    0.0000 C   0  0  0
   -5.4358    4.1102    0.0000 C   0  0  0
   -4.5541    5.3237    0.0000 C   0  0  0
   -3.0623    5.1669    0.0000 C   0  0  0
   -2.4522    3.7966    0.0000 C   0  0  0
   -3.3339    2.5831    0.0000 C   0  0  0
   -2.7248    1.2135    0.0000 C   0  0  0
   -3.6065    0.0000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 18 19  1
  4 19  1
 19 20  2
  7 20  1
 11 20  1
M  END
> <Name>
Molecule3567

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3609

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4206

> <KregionPAH_Count>
0

> <Molecular_Weight>
252.30928

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3568
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -2.3421   -3.1476    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.5205   -6.1100    0.0000 C   0  0  0
   -2.0570   -7.5366    0.0000 S   0  0  0
   -0.5570   -7.5366    0.0000 C   0  0  0
   -0.0934   -6.1100    0.0000 C   0  0  0
    0.3262   -8.7469    0.0000 N   0  3  0
    1.5194   -8.6198    0.0000 O   0  0  0
   -0.1600   -9.8440    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  2
 11 15  1
 14 16  1
 16 17  2
 16 18  1
M  CHG  2  16   1  18  -1
M  END
> <Name>
Molecule3568

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3610

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2358

> <KregionPAH_Count>
0

> <Molecular_Weight>
262.2844

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3569
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 N   0  0  0
    2.3394    0.1503    0.0000 S   0  0  0
  1  2  1
  2  3  2  3
  2  4  1
M  END
> <Name>
Molecule3569

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3611

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1788

> <KregionPAH_Count>
0

> <Molecular_Weight>
75.1328

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3570
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.3606   -2.8684    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 O   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 S   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -3.3560    1.3452    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  2
 10 11  1
 11 12  2
  3 12  1
  6 12  1
M  END
> <Name>
Molecule3570

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3612

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1196

> <KregionPAH_Count>
0

> <Molecular_Weight>
180.22692

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3571
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
M  CHG  2   8   1  10  -1
M  END
> <Name>
Molecule3571

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3613

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1866

> <KregionPAH_Count>
0

> <Molecular_Weight>
139.1088

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3572
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -4.2950    0.7495    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    0.6405   -3.2863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.0464    3.5682    0.0000 N   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    4.2483    0.9031    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 12 14  1
  9 14  1
 14 15  1
 10 16  2
  5 16  1
 16 17  1
  2 17  2
M  END
> <Name>
Molecule3572

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3614

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3800

> <KregionPAH_Count>
0

> <Molecular_Weight>
227.26512

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3573
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
  5 14  1
 14 15  2
  2 15  1
M  END
> <Name>
Molecule3573

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3615

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
810

> <KregionPAH_Count>
0

> <Molecular_Weight>
195.25972

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3576
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
   -8.2803   -0.5643    0.0000 C   0  0  0
   -7.2420   -1.1658    0.0000 C   0  0  0
   -5.9406   -0.4182    0.0000 C   0  0  0
   -4.6420   -1.1706    0.0000 C   0  0  0
   -3.3407   -0.4229    0.0000 C   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  7  9  1
M  END
> <Name>
Molecule3576

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3618

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
616

> <KregionPAH_Count>
0

> <Molecular_Weight>
128.21204

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3577
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    6.1600    0.5700    0.0000 C   0  0  0
    5.2600    1.8400    0.0000 C   0  0  0
    3.7100    1.6900    0.0000 C   0  0  0
    3.0600    0.2800    0.0000 C   0  0  0
    3.9700   -0.9400    0.0000 C   0  0  0
    5.5100   -0.8000    0.0000 C   0  0  0
    3.3300   -2.3500    0.0000 C   0  0  0
    1.7800   -2.5000    0.0000 C   0  0  0
    0.8800   -1.2400    0.0000 C   0  0  0
   -0.6300   -1.3900    0.0000 N   0  0  0
   -1.5200   -0.1300    0.0000 C   0  0  0
   -0.8800    1.2400    0.0000 C   0  0  0
   -1.7800    2.5000    0.0000 C   0  0  0
   -3.3300    2.3500    0.0000 C   0  0  0
   -3.9700    0.9400    0.0000 C   0  0  0
   -5.5100    0.8000    0.0000 C   0  0  0
   -6.1600   -0.5700    0.0000 C   0  0  0
   -5.2600   -1.8400    0.0000 C   0  0  0
   -3.7100   -1.6900    0.0000 C   0  0  0
   -3.0600   -0.2800    0.0000 C   0  0  0
    0.6300    1.3900    0.0000 C   0  0  0
    1.5200    0.1300    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 11 20  1
 15 20  1
 12 21  1
 21 22  2
  4 22  1
  9 22  1
M  END
> <Name>
Molecule3577

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3619

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1472

> <KregionPAH_Count>
0

> <Molecular_Weight>
279.33461

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
3

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3579
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -5.3914   -0.5742    0.0000 C   0  0  0
   -4.3376    0.0000    0.0000 C   0  0  3
   -3.0570   -0.8262    0.0000 C   0  0  0
   -1.7557    0.0000    0.0000 C   0  0  3
   -1.7557    1.3839    0.0000 C   0  0  3
   -0.4751    2.1275    0.0000 C   0  0  0
    0.7849    1.3839    0.0000 C   0  0  0
    2.1895    1.8383    0.0000 C   0  0  0
    3.0570    0.6403    0.0000 N   0  0  0
    4.5577    0.6341    0.0000 C   0  0  0
    5.5025   -0.5082    0.0000 C   0  0  0
    6.8903    0.0610    0.0000 C   0  0  0
    6.7778    1.5568    0.0000 C   0  0  0
    5.3204    1.9120    0.0000 C   0  0  0
    2.1895   -0.5370    0.0000 C   0  0  0
    2.4993   -1.9623    0.0000 C   0  0  0
    0.8262   -3.0570    0.0000 C   0  0  0
   -0.4338   -2.3134    0.0000 C   0  0  0
   -0.4751   -0.8262    0.0000 C   0  0  0
    0.8056    0.0000    0.0000 C   0  0  0
   -3.0570    2.1275    0.0000 N   0  0  0
   -3.0612    3.3275    0.0000 C   0  0  0
   -4.3376    1.3839    0.0000 C   0  0  0
  2  1  1
  2  3  1
  4  3  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 10 14  1
  9 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
  4 19  1
 19 20  2
  7 20  1
 15 20  1
  5 21  1
 21 22  1
 21 23  1
  2 23  1
M  END
> <Name>
Molecule3579

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3621

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3856

> <KregionPAH_Count>
0

> <Molecular_Weight>
308.46042

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3582
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0893   -6.3260    0.0000 N   0  0  0
    1.2830   -6.2026    0.0000 C   0  0  0
    1.9863   -7.1749    0.0000 O   0  0  0
    1.8954   -4.8324    0.0000 N   0  0  0
    1.0157   -3.6164    0.0000 N   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 N   0  3  0
   -1.0432    3.3727    0.0000 O   0  0  0
    1.0350    3.3761    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
  7 11  2
  9 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule3582

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3624

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3704

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.13624

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3584
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -6.4995    5.2440    0.0000 C   0  0  0
   -6.4996    6.4440    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 12 14  1
 14 15  3
  5 16  1
 16 17  2
  2 17  1
M  END
> <Name>
Molecule3584

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3626

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
996

> <KregionPAH_Count>
0

> <Molecular_Weight>
220.26918

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3585
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0534    7.2069    0.0000 C   0  0  0
    0.0404    6.0070    0.0000 O   0  0  0
    1.3315    5.2417    0.0000 C   0  0  0
    2.6375    5.9794    0.0000 C   0  0  0
    3.9294    5.2172    0.0000 C   0  0  0
    4.9742    5.8074    0.0000 O   0  0  0
    3.9153    3.7173    0.0000 C   0  0  0
    2.6093    2.9796    0.0000 C   0  0  0
    1.3173    3.7417    0.0000 C   0  0  0
    0.0120    3.0009    0.0000 N   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  2
  3  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 12 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 11 24  1
 19 24  1
M  END
> <Name>
Molecule3585

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3627

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
189

> <KregionPAH_Count>
0

> <Molecular_Weight>
316.35324

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3587
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
  2 11  1
M  END
> <Name>
Molecule3587

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3629

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1612

> <KregionPAH_Count>
0

> <Molecular_Weight>
146.14274

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3589
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.5568   -2.0994    0.0000 C   0  0  0
    2.5969   -1.5008    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.2394    0.5997    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  3  6  1
  6  7  2
  6  8  1
  8  9  1
  8 10  1
M  END
> <Name>
Molecule3589

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3631

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3001

> <KregionPAH_Count>
0

> <Molecular_Weight>
145.15974

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3591
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  2
  2  9  1
  9 10  1
  7 11  1
 11 12  2
 11 13  1
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule3591

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3633

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3855

> <KregionPAH_Count>
0

> <Molecular_Weight>
181.19184

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3593
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.0432   -3.5994    0.0000 O   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  5 10  1
 10 11  2
 10 12  1
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule3593

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3635

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1800

> <KregionPAH_Count>
0

> <Molecular_Weight>
166.13414

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3595
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
   -0.0031    3.0008    0.0000 N   0  3  0
   -1.0432    3.5993    0.0000 O   0  0  0
    1.0351    3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  4  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule3595

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3637

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
620

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.15062

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3596
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5568   -2.4023    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.5291   -1.3672    0.0000 Cl  0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  8 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 16 18  1
 18 19  2
 13 19  1
  2 20  1
 20 21  2
 20 22  1
M  END
> <Name>
Molecule3596

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3638

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
481

> <KregionPAH_Count>
0

> <Molecular_Weight>
318.7516

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3597
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.5291   -1.3672    0.0000 N   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
 10 16  1
  8 17  1
 17 18  2
  5 18  1
M  END
> <Name>
Molecule3597

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3639

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1302

> <KregionPAH_Count>
0

> <Molecular_Weight>
242.27316

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3598
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
M  END
> <Name>
Molecule3598

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3640

> <Kazius>
1

> <KaziusExpAmes>
1
1

> <KaziusIndex>
2815
4289

> <KregionPAH_Count>
0

> <Molecular_Weight>
108.14112

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3599
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.8628   -2.5689    0.0000 O   0  0  0
    0.8711   -1.3689    0.0000 C   0  0  0
    2.2245   -0.7311    0.0000 C   0  0  0
    3.3446   -1.7734    0.0000 C   0  0  0
    4.7913   -1.3067    0.0000 C   0  0  0
    5.1180    0.0933    0.0000 C   0  0  0
    4.0135    1.1200    0.0000 C   0  0  0
    2.5823    0.7000    0.0000 C   0  0  0
    1.6490    1.9290    0.0000 C   0  0  0
    0.1244    1.9290    0.0000 C   0  0  0
   -0.7934    0.7623    0.0000 C   0  0  0
   -2.2245    1.1978    0.0000 C   0  0  0
   -3.3290    0.1556    0.0000 C   0  0  0
   -3.0179   -1.2445    0.0000 C   0  0  0
   -1.5712   -1.7423    0.0000 C   0  0  0
   -0.4667   -0.7156    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  2 16  1
 11 16  1
M  END
> <Name>
Molecule3599

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3641

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3764

> <KregionPAH_Count>
0

> <Molecular_Weight>
208.25518

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3600
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000   -0.4500    0.0000 C   0  0  0
    2.3394    0.1503    0.0000 N   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
M  END
> <Name>
Molecule3600

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3642

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3534

> <KregionPAH_Count>
0

> <Molecular_Weight>
73.13683

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3601
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  2  7  1
M  END
> <Name>
Molecule3601

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3643

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3143

> <KregionPAH_Count>
0

> <Molecular_Weight>
98.05688

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3602
  MOLSOFT 08121118112D

 19 23  0  0  0  0  0  0  0  0999 V2000
   -0.8600   -5.8900    0.0000 O   0  0  0
   -2.3900   -6.0300    0.0000 C   0  0  0
   -3.0200   -4.6500    0.0000 C   0  0  0
   -1.8800   -3.5900    0.0000 C   0  0  0
   -0.5400   -4.3400    0.0000 C   0  0  0
    0.8000   -3.5900    0.0000 C   0  0  0
    0.8000   -2.0600    0.0000 C   0  0  0
    2.1500   -1.3000    0.0000 C   0  0  0
    2.1500    0.2100    0.0000 C   0  0  0
    0.8000    0.9800    0.0000 C   0  0  0
    0.8000    2.5600    0.0000 C   0  0  0
   -0.5400    3.3200    0.0000 C   0  0  0
   -1.8800    2.5600    0.0000 C   0  0  0
   -1.8800    1.0200    0.0000 C   0  0  0
   -3.2100    0.2500    0.0000 C   0  0  0
   -3.2100   -1.3000    0.0000 C   0  0  0
   -1.8800   -2.0600    0.0000 C   0  0  0
   -0.5400   -1.3000    0.0000 C   0  0  0
   -0.5400    0.2100    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  1  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  4 17  1
 17 18  1
  7 18  1
 18 19  2
 10 19  1
 14 19  1
M  END
> <Name>
Molecule3602

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3644

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2781

> <KregionPAH_Count>
1

> <Molecular_Weight>
242.27139

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3603
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
M  END
> <Name>
Molecule3603

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3645

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
725

> <KregionPAH_Count>
0

> <Molecular_Weight>
143.18516

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3606
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6384   -0.9011    0.0000 C   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    2.5984   -2.7004    0.0000 C   0  0  0
    3.6377   -2.1009    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  6  7  1
  7  8  1
  7  9  2
  9 10  1
 10 11  2
  5 11  1
 11 12  1
M  END
> <Name>
Molecule3606

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3648

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
517

> <KregionPAH_Count>
0

> <Molecular_Weight>
166.21696

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3608
  MOLSOFT 08121118112D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 O   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  3
   15.5999   -1.2000    0.0000 O   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   17.9393    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 13 12  1
 13 14  1
 13 15  1
 15 16  1
M  END
> <Name>
Molecule3608

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3650

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1377

> <KregionPAH_Count>
0

> <Molecular_Weight>
224.2961

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3609
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987   -1.5004    0.0000 C   0  0  0
   -3.8991   -0.7525    0.0000 C   0  0  0
   -5.1969   -1.5046    0.0000 C   0  0  0
   -5.1945   -3.0046    0.0000 C   0  0  0
   -3.8943   -3.7525    0.0000 C   0  0  0
   -2.5964   -3.0004    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
M  END
> <Name>
Molecule3609

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3651

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1065

> <KregionPAH_Count>
0

> <Molecular_Weight>
183.20596

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3612
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.0971   -5.6353    0.0000 C   0  0  0
    4.8054   -4.6666    0.0000 C   0  0  0
    5.9984   -4.7960    0.0000 C   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  0
    4.9531   -1.9978    0.0000 C   0  0  0
    6.1467   -1.8742    0.0000 C   0  0  0
    3.9511   -0.8815    0.0000 N   0  0  0
    4.1955    0.2934    0.0000 C   0  0  0
    2.5987   -1.5004    0.0000 N   0  0  0
    2.7343   -2.9815    0.0000 C   0  0  0
    1.8365   -3.7777    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  7  9  1
  9 10  1
  4 10  1
 10 11  2
  9 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
M  END
> <Name>
Molecule3612

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3654

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2347

> <KregionPAH_Count>
0

> <Molecular_Weight>
230.30552

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3613
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 S   0  0  0
    2.5951   -3.0039    0.0000 S   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    5.1895   -7.5109    0.0000 C   0  0  0
    6.4885   -8.2610    0.0000 C   0  0  0
    7.7875   -7.5110    0.0000 C   0  0  0
    7.7876   -6.0110    0.0000 C   0  0  0
    6.4885   -5.2610    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  1 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
M  END
> <Name>
Molecule3613

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3655

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1162

> <KregionPAH_Count>
0

> <Molecular_Weight>
246.39095

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3614
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    4.9360   -1.3500    0.0000 N   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -4.9360   -1.3500    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  1
 10 12  2
 12 13  1
  6 13  1
 13 14  2
 14 15  1
  4 15  2
 15 16  1
 16 17  2
  2 17  1
 17 18  1
M  END
> <Name>
Molecule3614

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3656

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3987

> <KregionPAH_Count>
0

> <Molecular_Weight>
237.2997

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3615
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -0.1363    3.9856    0.0000 O   0  5  0
    0.9472    3.4697    0.0000 N   0  3  0
    1.9355    4.1504    0.0000 O   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 12 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  4 21  1
 21 22  1
  7 22  1
 22 23  2
 10 23  1
 18 23  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3615

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3657

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2299

> <KregionPAH_Count>
1

> <Molecular_Weight>
301.3386

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3616
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 Cl  0  0  0
    6.5030    2.2508    0.0000 N   0  0  0
    7.5431    2.8494    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  1
  9 10  1
  7 11  1
 11 12  2
M  END
> <Name>
Molecule3616

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3658

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2099

> <KregionPAH_Count>
0

> <Molecular_Weight>
195.6042

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3617
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  3  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.3394    0.1503    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
M  CHG  2   2   1   4  -1
M  END
> <Name>
Molecule3617

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3659

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1620

> <KregionPAH_Count>
0

> <Molecular_Weight>
61.04002

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3618
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0031    3.0008    0.0000 N   0  0  0
    1.3039    3.7494    0.0000 N   0  0  0
    1.3070    5.2502    0.0000 C   0  0  0
    2.6060    6.0003    0.0000 C   0  0  0
    2.6060    7.5003    0.0000 C   0  0  0
    1.3070    8.2503    0.0000 C   0  0  0
    0.0079    7.5003    0.0000 C   0  0  0
    0.0079    6.0003    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
  4 13  2
 13 14  1
 13 15  1
 15 16  2
  2 16  1
 16 17  1
M  END
> <Name>
Molecule3618

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3660

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
35

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.27706

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3620
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.2384   -0.9019    0.0000 C   0  0  0
    5.1988   -1.5012    0.0000 C   0  0  0
    3.8990   -0.7508    0.0000 N   0  0  0
    3.9026    0.7500    0.0000 C   0  0  0
    4.9429    1.3482    0.0000 C   0  0  0
    2.5988   -1.5004    0.0000 S   0  0  0
    3.6377   -2.1009    0.0000 O   0  0  0
    2.5984   -2.7004    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -4.9395    1.3433    0.0000 O   0  0  0
   -3.8969   -0.4545    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  6  8  2
  6  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  2
 14 16  1
 12 17  1
 17 18  2
  9 18  1
M  END
> <Name>
Molecule3620

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3662

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3153

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.34792

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3621
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -5.1933    2.7032    0.0000 C   0  0  0
   -5.1950    1.5032    0.0000 N   0  0  0
   -6.2352    0.9050    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
    5.1950    1.5032    0.0000 N   0  0  0
    5.1933    2.7032    0.0000 C   0  0  0
    6.2352    0.9050    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
 15 16  1
  7 16  1
 16 17  2
  4 17  1
 12 18  1
 18 19  1
 18 20  1
M  END
> <Name>
Molecule3621

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3663

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4027

> <KregionPAH_Count>
0

> <Molecular_Weight>
265.35285

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3622
  MOLSOFT 08121118112D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -2.5978    2.7002    0.0000 Cl  0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6098   -3.0009    0.0000 N   0  0  0
    3.9150   -3.7418    0.0000 C   0  0  0
    4.9496   -3.1338    0.0000 O   0  0  0
    3.9270   -5.2425    0.0000 C   0  0  0
    5.2305   -5.9849    0.0000 C   0  0  0
    5.2394   -7.4848    0.0000 C   0  0  0
    3.9449   -8.2426    0.0000 C   0  0  0
    2.6414   -7.5003    0.0000 C   0  0  0
    2.6324   -6.0004    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 10 20  1
 20 21  2
 21 22  1
 22 23  2
  9 23  1
 23 24  1
 24 25  2
 24 26  1
  2 26  1
  6 26  2
M  END
> <Name>
Molecule3622

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3664

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2729

> <KregionPAH_Count>
0

> <Molecular_Weight>
361.77788

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3624
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.9981    0.0000 S   0  0  0
    2.3353    3.5988    0.0000 O   0  0  0
    0.2570    3.5978    0.0000 O   0  0  0
    1.2959    4.1981    0.0000 O   0  0  0
    3.8926   -1.4991    0.0000 S   0  0  0
    3.8934   -2.6991    0.0000 O   0  0  0
    4.9317   -0.8987    0.0000 O   0  0  0
    4.9322   -2.0986    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
  9 12  1
 12 13  2
 12 14  2
 12 15  1
  7 16  1
 16 17  2
 16 18  2
 16 19  1
M  END
> <Name>
Molecule3624

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3667

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
693

> <KregionPAH_Count>
0

> <Molecular_Weight>
304.29631

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3626
  MOLSOFT 08121118112D

  3  2  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.3394    0.1503    0.0000 Br  0  0  0
  1  2  1
  2  3  1
M  END
> <Name>
Molecule3626

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3669

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1736

> <KregionPAH_Count>
0

> <Molecular_Weight>
129.38358

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3627
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5989    1.5003    0.0000 C   0  0  3
   -3.8133    2.3171    0.0000 N   0  0  0
   -3.3514    3.7442    0.0000 C   0  0  0
   -4.0578    4.7143    0.0000 O   0  0  0
   -1.8514    3.7459    0.0000 N   0  0  0
   -1.3863    2.3198    0.0000 C   0  0  0
   -0.4404    1.9952    0.0000 O   0  0  0
   -3.8974    0.7469    0.0000 C   0  0  0
   -3.8943   -0.7531    0.0000 C   0  0  0
   -5.1918   -1.5058    0.0000 C   0  0  0
   -6.4924   -0.7585    0.0000 C   0  0  0
   -6.4955    0.7415    0.0000 C   0  0  0
   -5.1980    1.4942    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  8  5  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  1
  8 13  1
 13 14  2
  8 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
M  END
> <Name>
Molecule3627

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3670

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3576

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.26738

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3629
  MOLSOFT 08121118112D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 O   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   12.9999   -1.2000    0.0000 O   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.3393    0.1503    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  2
M  END
> <Name>
Molecule3629

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3672

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3349

> <KregionPAH_Count>
0

> <Molecular_Weight>
212.24234

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3630
  MOLSOFT 08121118112D

 35 39  0  0  0  0  0  0  0  0999 V2000
   -4.7047   -3.5152    0.0000 C   0  0  0
   -4.7184   -2.3153    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  3
   -2.1332   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 N   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    4.3693    2.9269    0.0000 O   0  0  0
    5.4036    2.3184    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    1.7385    4.4541    0.0000 O   0  0  0
    0.6949    5.0465    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  3
   -2.1332    0.6928    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  3
   -4.7022    0.7916    0.0000 C   0  0  0
   -4.6544    2.2917    0.0000 C   0  0  3
   -3.3196    3.0026    0.0000 N   0  0  0
   -3.2766    4.4993    0.0000 C   0  0  0
   -4.5693    5.2853    0.0000 C   0  0  0
   -5.8867    4.5742    0.0000 C   0  0  0
   -7.1611    5.3598    0.0000 C   0  0  0
   -8.4785    4.6487    0.0000 C   0  0  0
   -9.7545    5.4387    0.0000 O   0  0  0
   -9.7184    6.6382    0.0000 C   0  0  0
   -8.5214    3.1520    0.0000 C   0  0  0
   -9.8408    2.4365    0.0000 O   0  0  0
   -9.8735    1.2369    0.0000 C   0  0  0
   -7.2470    2.3665    0.0000 C   0  0  0
   -5.9297    3.0776    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 10 13  2
 13 14  1
 14 15  1
 13 16  1
 16 17  2
  8 17  1
 18 17  1
 18  5  1
 18 19  1
 20 19  1
  3 20  1
 20 21  1
 22 21  1
 22 23  1
 23 24  1
 24 25  1
 25 26  1
 26 27  2
 27 28  1
 28 29  1
 29 30  1
 28 31  2
 31 32  1
 32 33  1
 31 34  1
 34 35  2
 22 35  1
 26 35  1
M  END
> <Name>
Molecule3630

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3673

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4238

> <KregionPAH_Count>
0

> <Molecular_Weight>
480.63889

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3631
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.9395   -1.3433    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  2
  4 10  1
 10 11  1
M  END
> <Name>
Molecule3631

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3674

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1886

> <KregionPAH_Count>
0

> <Molecular_Weight>
151.20562

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3632
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
   -7.7933   -0.4155    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
  5 18  1
 18 19  2
  2 19  1
 17 20  1
  7 20  1
 20 21  2
 10 21  1
 14 21  1
M  END
> <Name>
Molecule3632

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3675

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2047

> <KregionPAH_Count>
1

> <Molecular_Weight>
266.33585

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3633
  MOLSOFT 08121118112D

  9 10  0  0  0  0  0  0  0  0999 V2000
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  4  8  1
  8  9  2
  1  9  1
M  END
> <Name>
Molecule3633

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3676

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1626

> <KregionPAH_Count>
0

> <Molecular_Weight>
117.14788

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3634
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.6387    0.8962    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  6  9  1
  9 10  2
  3 10  1
M  END
> <Name>
Molecule3634

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3677

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
866

> <KregionPAH_Count>
0

> <Molecular_Weight>
138.1638

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3635
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    5.3963    0.9614    0.0000 O   0  0  0
    4.2567    0.5852    0.0000 N   0  0  0
    3.9511   -0.8815    0.0000 N   0  0  0
    4.9531   -1.9978    0.0000 C   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  0
    2.7343   -2.9815    0.0000 C   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  3
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  7  6  1
  7  3  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
M  END
> <Name>
Molecule3635

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3678

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
815

> <KregionPAH_Count>
0

> <Molecular_Weight>
177.20314

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3639
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
M  END
> <Name>
Molecule3639

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3682

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2746

> <KregionPAH_Count>
0

> <Molecular_Weight>
108.14112

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3642
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -1.9070    2.1935    0.0000 O   0  0  0
   -1.9070    0.9935    0.0000 C   0  0  0
   -0.6089    0.2243    0.0000 N   0  0  0
    0.6891    0.9935    0.0000 C   0  0  0
    1.9711    0.2243    0.0000 C   0  0  0
    3.2691    0.9935    0.0000 C   0  0  0
    4.5671    0.2243    0.0000 C   0  0  0
    4.5671   -1.2660    0.0000 C   0  0  0
    3.2691   -2.0191    0.0000 C   0  0  0
    1.9711   -1.2660    0.0000 C   0  0  0
    0.6891   -2.0191    0.0000 C   0  0  0
    0.6923   -3.2191    0.0000 O   0  0  0
   -0.6089   -1.2660    0.0000 N   0  0  0
   -1.9070   -2.0191    0.0000 C   0  0  0
   -3.2050   -1.2660    0.0000 C   0  0  0
   -4.5030   -2.0191    0.0000 C   0  0  0
   -5.8010   -1.2660    0.0000 C   0  0  0
   -5.8010    0.2243    0.0000 C   0  0  0
   -4.5030    0.9935    0.0000 C   0  0  0
   -3.2050    0.2243    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
 11 12  2
 11 13  1
  3 13  1
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  2 20  1
 15 20  1
M  END
> <Name>
Molecule3642

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3685

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2745

> <KregionPAH_Count>
0

> <Molecular_Weight>
264.27868

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3643
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -6.2352    0.9050    0.0000 O   0  5  0
   -5.1950    1.5032    0.0000 N   0  3  0
   -5.1933    2.7032    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
 15 16  1
  7 16  1
 16 17  2
  4 17  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3643

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3686

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3702

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.18828

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3644
  MOLSOFT 08121118112D

  4  4  0  0  0  0  0  0  0  0999 V2000
   -1.7892   -1.0330    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 S   0  0  0
  2  1  1
  2  3  1
  3  4  1
  2  4  1
M  END
> <Name>
Molecule3644

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3687

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2590

> <KregionPAH_Count>
0

> <Molecular_Weight>
74.14474

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3645
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.8218   -2.1229    0.0000 N   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    1.1385   -3.3418    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 S   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -2.6394    0.8543    0.0000 N   0  3  0
   -3.5300    0.0501    0.0000 O   0  0  0
   -2.8910    2.0276    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  4  8  1
  7  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule3645

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3688

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1011

> <KregionPAH_Count>
0

> <Molecular_Weight>
172.16186

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3646
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 N   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 N   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  4 14  1
  9 14  1
M  END
> <Name>
Molecule3646

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3689

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1648

> <KregionPAH_Count>
0

> <Molecular_Weight>
180.20531

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3647
  MOLSOFT 08121118112D

 20 24  0  0  0  0  0  0  0  0999 V2000
    1.8032   -3.1233    0.0000 C   0  0  0
    2.4133   -1.7530    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.5981    1.5000    0.0000 C   0  0  0
    2.5981    3.0000    0.0000 C   0  0  0
    3.8971    3.7500    0.0000 C   0  0  0
    3.8971    5.2500    0.0000 C   0  0  0
    2.5980    6.0000    0.0000 C   0  0  0
    1.2990    5.2500    0.0000 C   0  0  0
    1.2990    3.7500    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5085   -1.7165    0.0000 C   0  0  0
   -2.3518   -3.2083    0.0000 C   0  0  0
   -0.9815   -3.8184    0.0000 C   0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  6 11  1
 11 12  2
 12 13  1
  4 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
  1 19  1
 19 20  2
  3 20  1
 15 20  1
M  END
> <Name>
Molecule3647

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3690

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
370

> <KregionPAH_Count>
0

> <Molecular_Weight>
252.30928

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3650
  MOLSOFT 08121118112D

 21 26  0  0  0  0  0  0  0  0999 V2000
    3.2889   -2.9638    0.0000 O   0  0  0
    1.8032   -3.1233    0.0000 C   0  0  3
    2.4133   -1.7530    0.0000 C   0  0  3
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.5981    1.5000    0.0000 C   0  0  0
    2.5981    3.0000    0.0000 C   0  0  0
    1.2990    3.7500    0.0000 C   0  0  0
    1.2990    5.2500    0.0000 C   0  0  0
    0.0000    6.0000    0.0000 C   0  0  0
   -1.2991    5.2500    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5085   -1.7165    0.0000 C   0  0  0
   -2.3518   -3.2083    0.0000 C   0  0  0
   -0.9815   -3.8184    0.0000 C   0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  1  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
  5 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
  2 20  1
 20 21  2
  4 21  1
 16 21  1
M  END
> <Name>
Molecule3650

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3693

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2145

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.30867

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3651
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.5291   -1.3672    0.0000 N   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
 10 16  1
  8 17  1
 17 18  2
  5 18  1
M  END
> <Name>
Molecule3651

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3694

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
817

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.30034

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3652
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.5984   -2.7004    0.0000 O   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    1.2990   -2.2506    0.0000 C   0  0  0
    0.6280   -3.5038    0.0000 C   0  0  0
   -0.1218   -2.2046    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8990   -0.7508    0.0000 C   0  0  0
    5.1976   -1.5016    0.0000 C   0  0  0
    6.4971   -0.7525    0.0000 C   0  0  0
    6.4980    0.7475    0.0000 C   0  0  0
    7.5377    1.3469    0.0000 Cl  0  0  0
    5.1995    1.4984    0.0000 C   0  0  0
    3.9000    0.7492    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  5  1
  2  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
  6 12  1
  2 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 16 18  1
 18 19  2
 13 19  1
M  END
> <Name>
Molecule3652

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3695

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
781

> <KregionPAH_Count>
0

> <Molecular_Weight>
293.18776

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3653
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -4.6549    0.8867    0.0000 O   0  5  0
   -3.6187    1.4919    0.0000 N   0  3  0
   -3.6251    2.6919    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 S   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.0825    2.3453    0.0000 Cl  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 10 12  1
  7 12  1
 12 13  2
  4 13  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3653

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3696

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
583

> <KregionPAH_Count>
0

> <Molecular_Weight>
214.62892

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3655
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    0.0037    2.7002    0.0000 O   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 10 15  1
M  END
> <Name>
Molecule3655

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3698

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
408

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.2286

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3656
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  7  9  2
  2  9  1
M  END
> <Name>
Molecule3656

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3699

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2835

> <KregionPAH_Count>
0

> <Molecular_Weight>
142.58617

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3657
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 F   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
M  END
> <Name>
Molecule3657

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3700

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3095

> <KregionPAH_Count>
0

> <Molecular_Weight>
97.09036

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3658
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -2.5978    2.7002    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  8 13  1
 13 14  2
 14 15  1
  5 15  1
 15 16  2
  2 16  1
 16 17  1
M  END
> <Name>
Molecule3658

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3701

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
563

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.2274

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3659
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.7876   -1.5212    0.0000 N   0  0  0
   -7.7802   -3.0220    0.0000 C   0  0  0
   -8.8161   -3.6277    0.0000 O   0  0  0
   -6.7379   -3.6166    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  2
 15 17  1
 13 18  1
 18 19  2
 10 19  1
  8 20  1
 20 21  2
  5 21  1
M  END
> <Name>
Molecule3659

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
2

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3702

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1778

> <KregionPAH_Count>
0

> <Molecular_Weight>
284.30984

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3660
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394   -0.5997    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  5  7  1
  7  8  3
M  END
> <Name>
Molecule3660

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3703

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
551

> <KregionPAH_Count>
0

> <Molecular_Weight>
111.0987

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3661
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
  6 14  1
 14 15  2
  3 15  1
M  END
> <Name>
Molecule3661

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3704

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
683

> <KregionPAH_Count>
0

> <Molecular_Weight>
199.20536

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3662
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3662

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3705

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
123

> <KregionPAH_Count>
0

> <Molecular_Weight>
123.1094

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3665
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    6.5000    1.9500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    3.9031    2.2508    0.0000 C   0  0  0
    5.2039    2.9994    0.0000 C   0  0  3
    6.2421    2.3976    0.0000 C   0  0  0
    5.2063    4.1994    0.0000 O   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  5 10  1
 11 10  1
 11 12  1
 11 13  1
M  END
> <Name>
Molecule3665

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3708

> <Kazius>
1

> <KaziusExpAmes>
0
0

> <KaziusIndex>
1388
3709

> <KregionPAH_Count>
0

> <Molecular_Weight>
191.26794

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3666
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    2.5951   -3.0039    0.0000 N   0  0  0
    3.6331   -3.6060    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  2  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
M  END
> <Name>
Molecule3666

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3709

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2116

> <KregionPAH_Count>
0

> <Molecular_Weight>
149.2328

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3667
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    6.2100   -4.1062    0.0000 C   0  0  0
    5.5026   -3.1368    0.0000 O   0  0  0
    4.0102   -3.2959    0.0000 C   0  0  0
    3.1255   -2.0835    0.0000 C   0  0  3
    3.6117   -0.9864    0.0000 O   0  0  0
    1.6332   -2.2426    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 N   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 Cl  0  0  0
   -0.0031    2.7742    0.0000 N   0  3  0
   -1.0432    3.3727    0.0000 O   0  0  0
    1.0350    3.3761    0.0000 O   0  5  0
  1  2  1
  2  3  1
  4  3  1
  4  5  1
  4  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  7 11  1
 11 12  1
  9 13  1
 13 14  2
 13 15  1
M  CHG  2  13   1  15  -1
M  END
> <Name>
Molecule3667

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3710

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1605

> <KregionPAH_Count>
0

> <Molecular_Weight>
235.625

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3668
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -5.7602    0.2253    0.0000 O   0  5  0
   -4.7022    0.7916    0.0000 N   0  3  0
   -4.6640    1.9910    0.0000 O   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8477    2.9320    0.0000 N   0  3  0
   -0.8544    4.1320    0.0000 O   0  0  0
   -1.8838    2.3266    0.0000 O   0  5  0
    0.4500   -3.7982    0.0000 N   0  3  0
    1.4865   -4.4029    0.0000 O   0  0  0
   -0.5918   -4.3937    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
  7 16  1
 16 17  2
  4 17  1
 14 18  1
 18 19  2
 18 20  1
  8 21  1
 21 22  2
 21 23  1
M  CHG  6   1  -1   2   1  18   1  20  -1  21   1  23  -1
M  END
> <Name>
Molecule3668

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3711

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2775

> <KregionPAH_Count>
0

> <Molecular_Weight>
313.22187

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
3

> <triazene_Count>
0

$$$$
Molecule3669
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -9.0967    3.7462    0.0000 N   0  0  0
  -10.1370    3.1480    0.0000 C   0  0  0
   -9.0947    5.2471    0.0000 C   0  0  0
  -10.1327    5.8492    0.0000 O   0  0  0
   -8.0544    5.8453    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 15 18  1
 18 19  1
 18 20  1
 20 21  2
 20 22  1
M  END
> <Name>
Molecule3669

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3712

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1159

> <KregionPAH_Count>
0

> <Molecular_Weight>
296.36689

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3671
  MOLSOFT 08121118112D

 20 20  0  0  0  0  0  0  0  0999 V2000
   11.4386   -0.8827    0.0000 C   0  0  0
   10.4003   -1.4841    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  3
    6.4933    0.7599    0.0000 C   0  0  0
    5.4522    1.3566    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  5  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  2
 18 20  1
M  END
> <Name>
Molecule3671

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3714

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1668

> <KregionPAH_Count>
0

> <Molecular_Weight>
278.34348

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3673
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 N   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8003    1.4887    0.0000 C   0  0  0
   -9.0994    0.7387    0.0000 C   0  0  0
  -10.3984    1.4886    0.0000 C   0  0  0
  -10.3985    2.9886    0.0000 C   0  0  0
   -9.0995    3.7387    0.0000 C   0  0  0
   -7.8004    2.9887    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
  5 16  1
 16 17  2
  2 17  1
M  END
> <Name>
Molecule3673

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3716

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
500

> <KregionPAH_Count>
0

> <Molecular_Weight>
225.289

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
1

$$$$
Molecule3674
  MOLSOFT 08121118112D

  4  4  0  0  0  0  0  0  0  0999 V2000
   -1.7892   -1.0330    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  2  4  1
M  END
> <Name>
Molecule3674

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3718

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2821

> <KregionPAH_Count>
0

> <Molecular_Weight>
58.07914

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3676
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
    2.5972    1.5031    0.0000 N   0  3  0
    2.5955    2.7031    0.0000 O   0  0  0
    3.6375    0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
  3 11  1
 11 12  2
 11 13  1
M  CHG  4   8   1  10  -1  11   1  13  -1
M  END
> <Name>
Molecule3676

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3720

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2913

> <KregionPAH_Count>
0

> <Molecular_Weight>
182.13354

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule3679
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  3
   -5.2024    2.6932    0.0000 O   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8003    1.4887    0.0000 N   0  0  0
   -9.0990    0.7364    0.0000 C   0  0  0
  -10.1394    1.3342    0.0000 C   0  0  0
   -9.0969   -0.4636    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 11 10  1
 11 12  1
 11 13  1
 13 14  1
 14 15  1
 15 16  1
 15 17  1
  8 18  1
 18 19  2
  5 19  1
M  END
> <Name>
Molecule3679

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
92

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3723

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
267.3639

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3680
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -4.0013    3.1457    0.0000 O   0  0  0
   -4.3396    1.9944    0.0000 S   0  0  0
   -5.5059    1.7121    0.0000 O   0  0  0
   -5.1674    2.8632    0.0000 O   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  5 18  1
 18 19  1
  8 19  1
 19 20  2
 11 20  1
 15 20  1
M  END
> <Name>
Molecule3680

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3724

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
440

> <KregionPAH_Count>
1

> <Molecular_Weight>
282.31379

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3681
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    2.5966   -2.7008    0.0000 C   0  0  0
    2.5991   -1.5008    0.0000 C   0  0  3
    3.2352   -0.2689    0.0000 C   0  0  0
    3.9838   -1.5688    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  2  4  1
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  8 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
M  END
> <Name>
Molecule3681

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3725

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3640

> <KregionPAH_Count>
0

> <Molecular_Weight>
210.27106

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3682
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 Cl  0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  4  9  1
M  END
> <Name>
Molecule3682

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3726

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
975

> <KregionPAH_Count>
0

> <Molecular_Weight>
168.96288

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3683
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
M  END
> <Name>
Molecule3683

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3727

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3327

> <KregionPAH_Count>
0

> <Molecular_Weight>
116.15827

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3685
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
  6 10  1
 10 11  2
 10 12  1
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule3685

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3729

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1369

> <KregionPAH_Count>
0

> <Molecular_Weight>
207.01416

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3687
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
 14 16  1
  5 16  1
 16 17  2
  2 17  1
M  END
> <Name>
Molecule3687

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3731

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
533

> <KregionPAH_Count>
0

> <Molecular_Weight>
222.23869

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3688
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 S   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
  8 16  1
 16 17  2
  5 17  1
M  END
> <Name>
Molecule3688

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3732

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
249

> <KregionPAH_Count>
0

> <Molecular_Weight>
243.32412

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3690
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.9372   -1.3609    0.0000 Cl  0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.8915   -3.7585    0.0000 C   0  0  0
    3.8864   -5.2585    0.0000 C   0  0  0
    2.5847   -6.0040    0.0000 C   0  0  0
    2.5806   -7.2040    0.0000 Cl  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  0
    1.2935   -3.7495    0.0000 C   0  0  0
    3.9040    0.4424    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
  3 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 11 17  1
  2 18  1
M  END
> <Name>
Molecule3690

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3734

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2683

> <KregionPAH_Count>
0

> <Molecular_Weight>
318.02531

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3691
  MOLSOFT 08121118112D

 26 27  0  0  0  0  0  0  0  0999 V2000
   11.4386   -0.8827    0.0000 C   0  0  0
   10.4003   -1.4841    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -2.3421   -3.1476    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 O   0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  0
   -2.6109   -7.4996    0.0000 C   0  0  0
   -3.9117   -8.2482    0.0000 N   0  0  0
   -3.9170   -9.7482    0.0000 C   0  0  0
   -5.2186  -10.4937    0.0000 C   0  0  0
   -6.5150   -9.7392    0.0000 C   0  0  0
   -6.5099   -8.2392    0.0000 C   0  0  0
   -5.2082   -7.4937    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
 15 16  1
 16 17  2
 16 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  1
 23 24  1
 24 25  1
 25 26  1
 21 26  1
M  END
> <Name>
Molecule3691

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3735

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3065

> <KregionPAH_Count>
0

> <Molecular_Weight>
362.50625

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3692
  MOLSOFT 08121118112D

 25 24  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.5608   -0.6002    0.0000 F   0  0  0
    2.6000   -1.2000    0.0000 F   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    2.8608    1.3502    0.0000 F   0  0  0
    3.9000    1.9500    0.0000 Cl  0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    4.1608   -0.6002    0.0000 F   0  0  0
    5.2000   -1.2000    0.0000 F   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    5.4608    1.3502    0.0000 F   0  0  0
    6.5000    1.9500    0.0000 Cl  0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    6.7608   -0.6002    0.0000 F   0  0  0
    7.7999   -1.2000    0.0000 F   0  0  0
    9.0999    0.7500    0.0000 C   0  0  3
    8.0608    1.3502    0.0000 F   0  0  0
    9.0999    1.9500    0.0000 Cl  0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.4391   -0.6002    0.0000 F   0  0  0
   10.3999   -1.2000    0.0000 F   0  0  0
   11.4393    0.5997    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  4  6  1
  7  4  1
  7  8  1
  7  9  1
  7 10  1
 10 11  1
 10 12  1
 13 10  1
 13 14  1
 13 15  1
 13 16  1
 16 17  1
 16 18  1
 19 16  1
 19 20  1
 19 21  1
 19 22  1
 22 23  1
 22 24  1
 22 25  1
M  END
> <Name>
Molecule3692

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3736

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2832

> <KregionPAH_Count>
0

> <Molecular_Weight>
479.88677

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
12

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3693
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -6.2163    5.8807    0.0000 C   0  0  0
   -5.1815    5.2730    0.0000 O   0  0  0
   -3.8757    6.0130    0.0000 C   0  0  0
   -3.8669    7.5130    0.0000 C   0  0  0
   -2.5634    8.2553    0.0000 C   0  0  0
   -1.2688    7.4976    0.0000 C   0  0  0
   -1.2777    5.9976    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 11 21  1
 16 21  1
M  END
> <Name>
Molecule3693

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3737

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2767

> <KregionPAH_Count>
0

> <Molecular_Weight>
278.30525

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3695
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.8218   -2.1229    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    1.1385   -3.3418    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  4  8  2
M  END
> <Name>
Molecule3695

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3739

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1686

> <KregionPAH_Count>
0

> <Molecular_Weight>
110.11064

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3696
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
M  END
> <Name>
Molecule3696

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3740

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2287

> <KregionPAH_Count>
0

> <Molecular_Weight>
101.19

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3697
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -2.2621   -3.2745    0.0000 O   0  5  0
   -1.1637   -3.7578    0.0000 N   0  3  0
   -1.0335   -4.9508    0.0000 O   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  0
   -3.6811    0.3133    0.0000 C   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    1.1095   -0.5221    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
  4 18  1
 18 19  2
  7 19  1
 11 19  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3697

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3741

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2499

> <KregionPAH_Count>
0

> <Molecular_Weight>
247.24816

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3700
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  1
  8 10  1
M  END
> <Name>
Molecule3700

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3744

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2307

> <KregionPAH_Count>
0

> <Molecular_Weight>
142.23862

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3701
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Br  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -5.2024    2.6932    0.0000 O   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8007    1.4864    0.0000 C   0  0  0
   -9.0971    0.7319    0.0000 C   0  0  0
   -9.0919   -0.7681    0.0000 C   0  0  0
   -7.7903   -1.5136    0.0000 C   0  0  0
   -6.4939   -0.7591    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
  5 16  1
 16 17  2
  2 17  1
M  END
> <Name>
Molecule3701

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3745

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1155

> <KregionPAH_Count>
0

> <Molecular_Weight>
287.15124

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3703
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
  5 14  1
 14 15  2
  2 15  1
M  END
> <Name>
Molecule3703

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3747

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2175

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.2756

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3705
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.5190    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  3
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    4.7737   -1.2093    0.0000 F   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
  2 15  1
  9 15  1
M  END
> <Name>
Molecule3705

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3749

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
405

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.23554

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3706
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -2.5978    2.7002    0.0000 N   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 N   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
 13 14  1
 14 15  2
  9 15  1
 15 16  1
 16 17  2
 16 18  1
  2 18  1
  6 18  2
M  END
> <Name>
Molecule3706

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3750

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1774

> <KregionPAH_Count>
0

> <Molecular_Weight>
238.2414

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3707
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.0432   -3.4191    0.0000 C   0  0  0
    0.0031   -2.8205    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    4.7737    1.4291    0.0000 N   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 12 14  2
 14 15  1
 15 16  2
  3 16  1
 10 16  1
M  END
> <Name>
Molecule3707

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3751

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4299

> <KregionPAH_Count>
0

> <Molecular_Weight>
210.27436

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3709
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -3.6410    3.5995    0.0000 C   0  0  0
   -2.6009    3.0010    0.0000 N   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.6009   -3.0010    0.0000 N   0  0  0
   -3.9017   -3.7496    0.0000 C   0  0  0
   -3.9048   -5.2504    0.0000 C   0  0  0
   -4.9449   -5.8489    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  1
  6 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 19 20  1
 20 21  2
 20 22  1
  3 22  1
 11 22  2
M  END
> <Name>
Molecule3709

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
1

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3753

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1467

> <KregionPAH_Count>
0

> <Molecular_Weight>
296.32053

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3712
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
M  END
> <Name>
Molecule3712

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3756

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2182

> <KregionPAH_Count>
0

> <Molecular_Weight>
74.07854

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3714
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    4.9336   -3.1588    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  9 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule3714

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3758

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
635

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.1906

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
1

$$$$
Molecule3715
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  0  0
   -2.5955   -2.7031    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  8  9  1
  7 10  2
  2 10  1
M  END
> <Name>
Molecule3715

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3759

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2748

> <KregionPAH_Count>
0

> <Molecular_Weight>
137.17903

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3716
  MOLSOFT 08121118112D

 19 23  0  0  0  0  0  0  0  0999 V2000
   -0.1000   -4.2400    0.0000 N   0  0  0
   -1.6400   -3.5200    0.0000 C   0  0  3
   -0.3400   -2.7800    0.0000 C   0  0  3
   -0.3400   -1.3000    0.0000 C   0  0  0
   -1.6400   -0.5600    0.0000 C   0  0  0
   -1.6400    0.9000    0.0000 C   0  0  0
   -0.3400    1.6400    0.0000 C   0  0  0
    0.9500    0.9000    0.0000 C   0  0  0
    2.2200    1.6600    0.0000 C   0  0  0
    3.5200    0.9200    0.0000 C   0  0  0
    3.5200   -0.5600    0.0000 C   0  0  0
    2.2200   -1.3000    0.0000 C   0  0  0
    0.9500   -0.5600    0.0000 C   0  0  0
   -2.9400   -1.3000    0.0000 C   0  0  0
   -4.2400   -0.5600    0.0000 C   0  0  0
   -5.5400   -1.3000    0.0000 C   0  0  0
   -5.5400   -2.7800    0.0000 C   0  0  0
   -4.2400   -3.5200    0.0000 C   0  0  0
   -2.9400   -2.7800    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  1  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  4 13  1
  8 13  1
  5 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  2 19  1
 14 19  1
M  END
> <Name>
Molecule3716

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3760

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
489

> <KregionPAH_Count>
0

> <Molecular_Weight>
243.30252

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3719
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 Cl  0  0  0
    3.6394    0.5997    0.0000 Br  0  0  0
  1  2  1
  2  3  2
  4  2  1
  4  5  1
  4  6  1
M  END
> <Name>
Molecule3719

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3763

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3017

> <KregionPAH_Count>
0

> <Molecular_Weight>
173.39308

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3720
  MOLSOFT 08121118112D

  6  6  0  0  0  0  0  0  0  0999 V2000
   -2.0442   -2.3753    0.0000 N   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -3.0804   -0.5737    0.0000 O   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  1
  2  3  2
  4  2  1
  4  5  1
  5  6  1
  4  6  1
M  END
> <Name>
Molecule3720

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3764

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1517

> <KregionPAH_Count>
0

> <Molecular_Weight>
87.07729

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3721
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5568   -2.4023    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -6.2395    3.5946    0.0000 Cl  0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  5  7  1
  5  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 12 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 18 20  1
 20 21  2
 15 21  1
M  END
> <Name>
Molecule3721

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3765

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2519

> <KregionPAH_Count>
0

> <Molecular_Weight>
304.76808

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3722
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 N   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 S   0  3  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 N   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  2
 10 11  1
 11 12  2
  6 12  1
 12 13  1
 13 14  2
  4 14  1
 14 15  1
 15 16  2
  2 16  1
M  CHG  1   5   1
M  END
> <Name>
Molecule3722

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3766

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4287

> <KregionPAH_Count>
0

> <Molecular_Weight>
228.2929

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3723
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -6.0400   -0.7593    0.0000 O   0  5  0
   -4.9998   -1.3577    0.0000 N   0  3  0
   -4.9984   -2.5577    0.0000 O   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    0.0000   -2.5190    0.0000 O   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
    5.0356   -1.3582    0.0000 N   0  3  0
    5.0337   -2.5582    0.0000 O   0  0  0
    6.0760   -0.7603    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
 14 16  1
  7 16  1
 16 17  2
  4 17  1
 11 18  1
 18 19  2
 18 20  1
M  CHG  4   1  -1   2   1  18   1  20  -1
M  END
> <Name>
Molecule3723

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3767

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3241

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.19714

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule3725
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    3.8969    2.2508    0.0000 C   0  0  0
    2.8568    2.8494    0.0000 S   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  5  8  1
  8  9  2
  8 10  1
M  END
> <Name>
Molecule3725

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3769

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4127

> <KregionPAH_Count>
0

> <Molecular_Weight>
163.19486

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3727
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
M  END
> <Name>
Molecule3727

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
1

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3771

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1550

> <KregionPAH_Count>
0

> <Molecular_Weight>
103.11975

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3730
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
    0.0000    3.0008    0.0000 C   0  0  0
    1.2978    3.7529    0.0000 C   0  0  0
    1.2954    5.2529    0.0000 C   0  0  0
   -0.0048    6.0009    0.0000 C   0  0  0
   -1.3026    5.2488    0.0000 C   0  0  0
   -1.3002    3.7488    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  1  6  1
  3  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
M  END
> <Name>
Molecule3730

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3774

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2909

> <KregionPAH_Count>
0

> <Molecular_Weight>
162.23155

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3731
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 C   0  0  0
    3.6391   -0.6002    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  1
  3  6  1
M  END
> <Name>
Molecule3731

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3775

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2130

> <KregionPAH_Count>
0

> <Molecular_Weight>
88.14818

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3733
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 O   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2928    2.6973    0.0000 O   0  0  0
   -3.9086   -1.5029    0.0000 C   0  0  0
   -3.9097   -3.0028    0.0000 C   0  0  0
   -5.2093   -3.7519    0.0000 C   0  0  0
   -6.5078   -3.0010    0.0000 C   0  0  0
   -6.5067   -1.5010    0.0000 C   0  0  0
   -5.2071   -0.7519    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  7  9  2
  9 10  1
 10 11  1
 10 12  2
  5 12  1
 12 13  1
  2 13  1
 13 14  2
  3 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
M  END
> <Name>
Molecule3733

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3777

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
286

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.2369

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3734
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -3.0008    0.0000 C   0  0  0
    1.3002   -3.7488    0.0000 C   0  0  0
    1.3026   -5.2488    0.0000 C   0  0  0
    0.0048   -6.0009    0.0000 C   0  0  0
   -1.2955   -5.2529    0.0000 C   0  0  0
   -1.2978   -3.7529    0.0000 C   0  0  0
   -2.3380   -3.1546    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
M  END
> <Name>
Molecule3734

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3778

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1241

> <KregionPAH_Count>
0

> <Molecular_Weight>
186.2066

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3735
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 O   0  0  0
   -1.0432   -3.5994    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  6  9  1
  9 10  2
  3 10  1
 10 11  1
 11 12  1
M  END
> <Name>
Molecule3735

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3779

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2354

> <KregionPAH_Count>
0

> <Molecular_Weight>
166.1739

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3736
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 Cl  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  6  9  1
  9 10  2
  3 10  1
M  END
> <Name>
Molecule3736

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3780

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2379

> <KregionPAH_Count>
0

> <Molecular_Weight>
175.05512

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3737
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -2.5030   -2.5190    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -4.7428    1.4191    0.0000 N   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -2.5030    2.7388    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    4.7737    1.4291    0.0000 O   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  6  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 11 13  2
 13 14  1
 14 15  2
  9 15  1
 15 16  1
 16 17  1
  2 17  1
  8 17  2
M  END
> <Name>
Molecule3737

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3781

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3032

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.27376

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3739
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    5.2000   -1.2000    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 N   0  3  0
    7.5394    0.1503    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  2  8  1
  8  9  2
  8 10  1
M  CHG  2   8   1  10  -1
M  END
> <Name>
Molecule3739

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3783

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3438

> <KregionPAH_Count>
0

> <Molecular_Weight>
148.11732

> <N_nitro_Count>
1

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3741
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.5190    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  3
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    2.4694   -2.5190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 13 15  2
  2 15  1
  9 15  1
M  END
> <Name>
Molecule3741

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3785

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2159

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.27166

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3745
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.5488    2.0489    0.0000 Br  0  0  0
    2.5095    1.4489    0.0000 C   0  0  3
    1.4489    2.5096    0.0000 C   0  0  0
    0.0000    2.8978    0.0000 C   0  0  0
   -1.4489    2.5095    0.0000 C   0  0  3
   -2.0489    3.5488    0.0000 Br  0  0  0
   -2.5096    1.4489    0.0000 C   0  0  3
   -3.5488    2.0489    0.0000 Br  0  0  0
   -2.8978    0.0000    0.0000 C   0  0  0
   -2.5095   -1.4489    0.0000 C   0  0  0
   -1.4489   -2.5096    0.0000 C   0  0  3
   -2.0489   -3.5488    0.0000 Br  0  0  0
    0.0000   -2.8978    0.0000 C   0  0  3
    0.0000   -4.0978    0.0000 Br  0  0  0
    1.4489   -2.5095    0.0000 C   0  0  0
    2.5096   -1.4489    0.0000 C   0  0  0
    2.8978    0.0000    0.0000 C   0  0  3
    4.0978    0.0000    0.0000 Br  0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  5  7  1
  7  8  1
  7  9  1
  9 10  1
 11 10  1
 11 12  1
 11 13  1
 13 14  1
 13 15  1
 15 16  1
 17 16  1
  2 17  1
 17 18  1
M  END
> <Name>
Molecule3745

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3789

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2770

> <KregionPAH_Count>
0

> <Molecular_Weight>
641.69532

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
12

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3746
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.9863   -7.1749    0.0000 C   0  0  0
    1.2830   -6.2026    0.0000 N   0  0  0
    0.0893   -6.3260    0.0000 C   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    3.0890   -4.7091    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 N   0  3  0
   -1.0432    3.3727    0.0000 O   0  0  0
    1.0350    3.3761    0.0000 O   0  5  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
  8 12  2
 10 13  1
 13 14  2
 13 15  1
M  CHG  2  13   1  15  -1
M  END
> <Name>
Molecule3746

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3790

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2732

> <KregionPAH_Count>
0

> <Molecular_Weight>
210.1867

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3747
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -3.5849    8.1344    0.0000 C   0  0  0
   -2.5508    7.5255    0.0000 N   0  0  0
   -1.5067    8.1169    0.0000 C   0  0  0
   -2.5627    6.0247    0.0000 C   0  0  0
   -1.2694    5.2632    0.0000 C   0  0  0
   -1.2813    3.7624    0.0000 C   0  0  0
    0.0120    3.0009    0.0000 N   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.6098    3.0009    0.0000 N   0  3  0
    3.6534    3.5933    0.0000 O   0  0  0
    1.5752    3.6089    0.0000 O   0  5  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  8 21  1
 16 21  1
 20 22  1
 22 23  2
 22 24  1
M  CHG  2  22   1  24  -1
M  END
> <Name>
Molecule3747

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3791

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2710

> <KregionPAH_Count>
0

> <Molecular_Weight>
324.377

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3748
  MOLSOFT 08121118112D

 19 23  0  0  0  0  0  0  0  0999 V2000
   -0.1000   -4.2400    0.0000 O   0  0  0
   -1.6400   -3.5200    0.0000 C   0  0  3
   -0.3400   -2.7800    0.0000 C   0  0  3
   -0.3400   -1.3000    0.0000 C   0  0  0
   -1.6400   -0.5600    0.0000 C   0  0  0
   -1.6400    0.9000    0.0000 C   0  0  0
   -0.3400    1.6400    0.0000 C   0  0  0
    0.9500    0.9000    0.0000 C   0  0  0
    2.2200    1.6600    0.0000 C   0  0  0
    3.5200    0.9200    0.0000 C   0  0  0
    3.5200   -0.5600    0.0000 C   0  0  0
    2.2200   -1.3000    0.0000 C   0  0  0
    0.9500   -0.5600    0.0000 C   0  0  0
   -2.9400   -1.3000    0.0000 C   0  0  0
   -4.2400   -0.5600    0.0000 C   0  0  0
   -5.5400   -1.3000    0.0000 C   0  0  0
   -5.5400   -2.7800    0.0000 C   0  0  0
   -4.2400   -3.5200    0.0000 C   0  0  0
   -2.9400   -2.7800    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  1  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  4 13  1
  8 13  1
  5 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  2 19  1
 14 19  1
M  END
> <Name>
Molecule3748

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3792

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
192

> <KregionPAH_Count>
0

> <Molecular_Weight>
244.28728

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3749
  MOLSOFT 08121118112D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    2.5969   -1.5008    0.0000 C   0  0  0
    1.5568   -2.0994    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 P   0  0  0
    9.0999   -0.4500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 O   0  0  0
   11.4393    0.5997    0.0000 C   0  0  0
    9.0999    2.2507    0.0000 O   0  0  0
   10.1388    2.8514    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  1
 12 16  1
 16 17  1
  8 18  1
M  END
> <Name>
Molecule3749

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3793

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
805

> <KregionPAH_Count>
0

> <Molecular_Weight>
299.68832

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3750
  MOLSOFT 08121118112D

 16 15  0  0  0  0  0  0  0  0999 V2000
    9.0999    1.9500    0.0000 N   0  0  0
    9.0999    0.7500    0.0000 C   0  0  3
    7.7999    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 S   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 Cl  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    1.9500    0.0000 Cl  0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
    5.2000   -1.2000    0.0000 Cl  0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.4393    0.5997    0.0000 O   0  0  0
   10.3999   -1.2000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  9 10  1
  9 11  1
  8 12  1
  5 13  1
  2 14  1
 14 15  2
 14 16  1
M  END
> <Name>
Molecule3750

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3794

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3466

> <KregionPAH_Count>
0

> <Molecular_Weight>
345.45804

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
9

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3751
  MOLSOFT 08121118112D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0031    3.0008    0.0000 O   0  0  0
    1.0432    3.5994    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.1651    1.2500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987   -1.5004    0.0000 N   0  0  0
   -3.8991   -0.7525    0.0000 C   0  0  0
   -5.1969   -1.5046    0.0000 C   0  0  0
   -5.1945   -3.0046    0.0000 C   0  0  0
   -6.2328   -3.6062    0.0000 O   0  0  0
   -3.8943   -3.7525    0.0000 C   0  0  0
   -2.5964   -3.0004    0.0000 C   0  0  0
   -1.2956   -3.7488    0.0000 C   0  0  0
    0.0036   -2.9989    0.0000 C   0  0  0
    1.3026   -3.7489    0.0000 C   0  0  0
    1.3026   -5.2489    0.0000 C   0  0  0
    2.3418   -5.8489    0.0000 F   0  0  0
    0.0035   -5.9989    0.0000 C   0  0  0
   -1.2955   -5.2488    0.0000 C   0  0  0
   -3.8924   -4.9525    0.0000 C   0  0  0
   -3.9015    0.7482    0.0000 C   0  0  0
   -2.6048    1.5025    0.0000 C   0  0  0
   -2.6096    3.0025    0.0000 C   0  0  0
   -3.9111    3.7483    0.0000 C   0  0  0
   -5.2077    2.9942    0.0000 C   0  0  0
   -5.2029    1.4942    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  5  8  2
  8  9  1
  8 10  1
 10 11  2
  3 11  1
 10 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 15 17  1
 17 18  2
 12 18  1
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 22 24  1
 24 25  2
 19 25  1
 17 26  1
 13 27  1
 27 28  2
 28 29  1
 29 30  2
 30 31  1
 31 32  2
 27 32  1
M  END
> <Name>
Molecule3751

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3795

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
709

> <KregionPAH_Count>
0

> <Molecular_Weight>
449.90124

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3755
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -6.2364    0.8963    0.0000 C   0  0  0
   -5.1981    1.4978    0.0000 N   0  0  0
   -5.2002    2.6978    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 S   0  3  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
    5.1981    1.4978    0.0000 N   0  0  0
    6.2364    0.8963    0.0000 C   0  0  0
    5.2002    2.6978    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
  6 15  1
 15 16  1
 16 17  2
  4 17  1
 10 18  1
 18 19  1
 18 20  1
M  CHG  1   7   1
M  END
> <Name>
Molecule3755

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3799

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4023

> <KregionPAH_Count>
0

> <Molecular_Weight>
284.39921

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3756
  MOLSOFT 08121118112D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 O   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.7998    0.0000    0.0000 C   0  0  3
   20.7998   -1.2000    0.0000 O   0  0  0
   22.0998    0.7500    0.0000 C   0  0  0
   23.1393    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 17 16  1
 17 18  1
 17 19  1
 19 20  1
M  END
> <Name>
Molecule3756

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3800

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3091

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.37066

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3758
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
M  END
> <Name>
Molecule3758

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3802

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1825

> <KregionPAH_Count>
0

> <Molecular_Weight>
88.10842

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3759
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    5.2030   -1.5008    0.0000 C   0  0  0
    6.2431   -2.0994    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.7393    1.3497    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  5  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  3
M  END
> <Name>
Molecule3759

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3803

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3864

> <KregionPAH_Count>
0

> <Molecular_Weight>
183.29054

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3762
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.0432    3.5993    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  5  8  2
  8  9  1
  9 10  2
  3 10  1
 10 11  1
M  END
> <Name>
Molecule3762

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3806

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3284

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.14732

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3763
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.2384   -0.9019    0.0000 C   0  0  0
    5.1988   -1.5012    0.0000 C   0  0  0
    3.8990   -0.7508    0.0000 N   0  0  0
    2.5988   -1.5004    0.0000 S   0  0  0
    2.5984   -2.7004    0.0000 O   0  0  0
    3.6377   -2.1009    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  2
  4  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
  7 13  1
M  END
> <Name>
Molecule3763

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3807

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
989

> <KregionPAH_Count>
0

> <Molecular_Weight>
199.27001

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3765
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -1.0666   -3.0480    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 N   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 10 19  1
 14 19  1
M  END
> <Name>
Molecule3765

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3809

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3182

> <KregionPAH_Count>
0

> <Molecular_Weight>
243.30252

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3766
  MOLSOFT 08121118112D

 32 35  0  0  0  0  0  0  0  0999 V2000
   -3.9496    3.9122    0.0000 C   0  0  0
   -3.7179    2.7348    0.0000 C   0  0  0
   -2.3723    2.1013    0.0000 C   0  0  0
   -1.0642    2.8371    0.0000 C   0  0  0
    0.2275    2.0729    0.0000 O   0  0  0
    1.5357    2.8086    0.0000 C   0  0  0
    1.5488    4.0085    0.0000 O   0  0  0
    2.8254    2.0454    0.0000 C   0  0  3
    2.9467    0.5893    0.0000 N   0  0  0
    4.4028    0.2427    0.0000 C   0  0  3
    5.1654    1.5080    0.0000 S   0  0  0
    4.1948    2.6347    0.0000 C   0  0  0
    3.3050    3.4400    0.0000 C   0  0  0
    5.3472    2.9693    0.0000 C   0  0  0
    4.0387   -1.2480    0.0000 C   0  0  3
    4.8152   -2.5250    0.0000 N   0  0  0
    4.0953   -3.8419    0.0000 C   0  0  0
    2.8956   -3.8695    0.0000 O   0  0  0
    4.8750   -5.1243    0.0000 C   0  0  3
    6.0747   -5.0967    0.0000 N   0  0  0
    4.1551   -6.4412    0.0000 C   0  0  0
    4.9325   -7.7240    0.0000 C   0  0  0
    4.2103   -9.0387    0.0000 C   0  0  0
    2.7106   -9.0706    0.0000 C   0  0  0
    1.9332   -7.7878    0.0000 C   0  0  0
    2.6554   -6.4731    0.0000 C   0  0  0
    2.5654   -0.9014    0.0000 C   0  0  0
    1.5390   -1.5231    0.0000 O   0  0  0
   -2.5238    0.6218    0.0000 O   0  0  0
   -3.9938    0.3235    0.0000 C   0  0  0
   -4.4920   -0.7682    0.0000 O   0  0  0
   -4.7318    1.6294    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  8  6  1
  8  9  1
 10  9  1
 10 11  1
 11 12  1
  8 12  1
 12 13  1
 12 14  1
 10 15  1
 15 16  1
 16 17  1
 17 18  2
 19 17  1
 19 20  1
 19 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 21 26  1
 15 27  1
  9 27  1
 27 28  2
  3 29  1
 29 30  1
 30 31  2
 30 32  1
  2 32  1
M  END
> <Name>
Molecule3766

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3810

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3496

> <KregionPAH_Count>
0

> <Molecular_Weight>
461.48821

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3768
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -1.7877   -7.0473    0.0000 C   0  0  0
   -1.7750   -5.8473    0.0000 N   0  0  0
   -0.4678   -5.1099    0.0000 C   0  0  0
   -0.4519   -3.6092    0.0000 C   0  0  0
    0.8553   -2.8717    0.0000 C   0  0  0
    0.8711   -1.3689    0.0000 N   0  0  0
    2.2245   -0.7311    0.0000 C   0  0  0
    3.3446   -1.7734    0.0000 C   0  0  0
    4.7913   -1.3067    0.0000 C   0  0  0
    5.1180    0.0933    0.0000 C   0  0  0
    4.0135    1.1200    0.0000 C   0  0  0
    2.5823    0.7000    0.0000 C   0  0  0
    1.6490    1.9290    0.0000 C   0  0  0
    0.1244    1.9290    0.0000 C   0  0  0
   -0.7934    0.7623    0.0000 C   0  0  0
   -2.2245    1.1978    0.0000 C   0  0  0
   -3.3290    0.1556    0.0000 C   0  0  0
   -3.0179   -1.2445    0.0000 C   0  0  0
   -1.5712   -1.7423    0.0000 C   0  0  0
   -0.4667   -0.7156    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  6 20  1
 15 20  1
M  END
> <Name>
Molecule3768

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
120

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3812

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
266.38068

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3769
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.5291   -1.3672    0.0000 Cl  0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
  9 15  1
  7 16  1
 16 17  2
  4 17  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3769

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3813

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3462

> <KregionPAH_Count>
0

> <Molecular_Weight>
248.66506

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3771
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  7  9  2
  2  9  1
  9 10  1
M  END
> <Name>
Molecule3771

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3815

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2465

> <KregionPAH_Count>
0

> <Molecular_Weight>
134.21816

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3773
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -7.6547    1.5750    0.0000 O   0  5  0
   -7.2817    0.4345    0.0000 N   0  3  0
   -8.0831   -0.4586    0.0000 O   0  0  0
   -5.8200    0.1300    0.0000 C   0  0  0
   -4.7900   -1.6200    0.0000 C   0  0  0
   -3.3400   -1.1500    0.0000 C   0  0  0
   -2.0200   -1.9200    0.0000 C   0  0  0
   -0.6700   -1.1500    0.0000 C   0  0  0
    0.6700   -1.9200    0.0000 C   0  0  0
    2.0000   -1.1500    0.0000 C   0  0  0
    3.3400   -1.9200    0.0000 C   0  0  0
    4.6800   -1.1200    0.0000 C   0  0  0
    4.6800    0.3700    0.0000 C   0  0  0
    3.3400    1.1200    0.0000 C   0  0  0
    2.0000    0.3700    0.0000 C   0  0  0
    0.6700    1.1400    0.0000 C   0  0  0
   -0.6700    0.3800    0.0000 C   0  0  0
   -2.0200    1.1400    0.0000 C   0  0  0
   -2.0200    2.7000    0.0000 C   0  0  0
   -3.3400    3.4400    0.0000 C   0  0  0
   -4.6600    2.7000    0.0000 C   0  0  0
   -4.6600    1.1400    0.0000 C   0  0  0
   -3.3400    0.3800    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  2
  8 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
  4 22  1
 22 23  2
  6 23  1
 18 23  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3773

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3817

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2193

> <KregionPAH_Count>
0

> <Molecular_Weight>
297.30683

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3774
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -3.7016   -3.5278    0.0000 C   0  0  0
   -3.7072   -2.3278    0.0000 C   0  0  0
   -5.0292   -1.5806    0.0000 C   0  0  0
   -5.0292    0.0000    0.0000 C   0  0  0
   -6.0444    0.6398    0.0000 O   0  0  0
   -3.7072    0.6322    0.0000 O   0  0  0
   -2.4140    0.0000    0.0000 C   0  0  0
   -1.0921    0.6322    0.0000 C   0  0  0
   -1.0921    2.1266    0.0000 C   0  0  0
    0.1437    2.8738    0.0000 C   0  0  0
    1.4657    2.1266    0.0000 C   0  0  0
    1.4657    0.6322    0.0000 N   0  0  0
    2.7876    0.0000    0.0000 C   0  0  0
    2.8164   -1.5806    0.0000 C   0  0  0
    1.4657   -2.3278    0.0000 C   0  0  0
    0.1437   -1.5806    0.0000 C   0  0  0
   -1.0921   -2.3278    0.0000 C   0  0  0
   -2.4140   -1.5806    0.0000 C   0  0  0
    0.1437    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  2
  2 18  1
  7 18  1
 16 19  2
  8 19  1
 12 19  1
M  END
> <Name>
Molecule3774

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3818

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2163

> <KregionPAH_Count>
0

> <Molecular_Weight>
255.31168

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3776
  MOLSOFT 08121118112D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.9402  -11.1004    0.0000 C   0  0  0
    2.4298  -10.0049    0.0000 C   0  0  0
    1.5502   -8.7888    0.0000 C   0  0  0
    2.1626   -7.4186    0.0000 C   0  0  0
    1.2830   -6.2026    0.0000 C   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  3
    3.0890   -4.7091    0.0000 C   0  0  0
    2.5992   -5.8044    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 C   0  0  3
    2.3548    0.7651    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -2.3548    0.7651    0.0000 O   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  3
   -1.6281   -2.2462    0.0000 C   0  0  0
   -1.0157   -3.6164    0.0000 C   0  0  0
   -1.8953   -4.8324    0.0000 C   0  0  0
   -1.2829   -6.2026    0.0000 C   0  0  0
   -2.1626   -7.4187    0.0000 C   0  0  0
   -1.5501   -8.7888    0.0000 C   0  0  0
   -2.4298  -10.0049    0.0000 C   0  0  0
   -1.9401  -11.1004    0.0000 O   0  0  0
   -3.6234   -9.8815    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  6  9  1
  9 10  2
 11 10  1
 11 12  1
 12 13  1
 12 14  1
 14 15  1
 15 16  2
 17 15  1
 11 17  1
 17 18  1
 18 19  1
 19 20  2
 20 21  1
 21 22  1
 22 23  1
 23 24  1
 24 25  2
 24 26  1
M  END
> <Name>
Molecule3776

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3820

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2201

> <KregionPAH_Count>
0

> <Molecular_Weight>
366.49166

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3777
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  2
  5 11  1
M  END
> <Name>
Molecule3777

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
14

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3821

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
151.16256

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3778
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.7500    0.0000 O   0  5  0
    1.3000    0.7500    0.0000 N   0  3  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  3  0
    4.9394    0.1503    0.0000 O   0  0  0
    3.9000    1.7500    0.0000 O   0  5  0
    2.6000   -1.5007    0.0000 N   0  3  0
    1.5611   -2.1014    0.0000 O   0  0  0
    3.6394   -2.1004    0.0000 O   0  5  0
    2.6028    1.5300    0.0000 N   0  3  0
    3.4695    2.0289    0.0000 O   0  0  0
    1.7376    2.0313    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  5  7  1
  4  8  1
  8  9  2
  8 10  1
  4 11  1
 11 12  2
 11 13  1
M  CHG  8   1  -1   2   1   5   1   7  -1   8   1  10  -1  11   1  13  -1
M  END
> <Name>
Molecule3778

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3822

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3708

> <KregionPAH_Count>
0

> <Molecular_Weight>
196.0327

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3780
  MOLSOFT 08121118112D

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.5839    3.4424    0.0000 C   0  0  0
    2.8400    2.2700    0.0000 C   0  0  3
    4.1900    1.4800    0.0000 S   0  0  0
    3.3200    0.2200    0.0000 C   0  0  0
    3.3200   -1.3200    0.0000 C   0  0  0
    4.6201   -2.0685    0.0000 C   0  0  0
    4.6225   -3.2685    0.0000 O   0  0  0
    5.6583   -1.4668    0.0000 O   0  0  0
    1.9500   -2.1000    0.0000 C   0  0  0
    1.9519   -3.3000    0.0000 O   0  0  0
    0.5700   -1.3200    0.0000 C   0  0  0
   -0.7800   -2.1000    0.0000 C   0  0  0
   -2.1500   -1.3200    0.0000 C   0  0  0
   -3.1874   -1.9231    0.0000 F   0  0  0
   -2.1500    0.2200    0.0000 C   0  0  0
   -0.7800    1.0000    0.0000 C   0  0  0
    0.5700    0.2200    0.0000 C   0  0  0
    1.9500    1.0000    0.0000 N   0  0  0
   -3.4474    0.9743    0.0000 N   0  0  0
   -3.4486    2.4742    0.0000 C   0  0  0
   -4.7482    3.2232    0.0000 C   0  0  0
   -6.0467    2.4722    0.0000 N   0  0  0
   -7.3486    3.2190    0.0000 C   0  0  0
   -8.6467    2.4657    0.0000 C   0  0  0
  -10.0007    3.0810    0.0000 C   0  0  0
  -10.2482    4.2552    0.0000 C   0  0  0
  -10.9996    1.9621    0.0000 O   0  0  0
  -10.2442    0.6662    0.0000 C   0  0  0
  -10.7276   -0.4321    0.0000 O   0  0  0
   -8.7783    0.9843    0.0000 O   0  0  0
   -6.0456    0.9722    0.0000 C   0  0  0
   -4.7460    0.2232    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  6  8  1
  5  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  1
 13 15  2
 15 16  1
 16 17  2
 11 17  1
 17 18  1
  2 18  1
  4 18  1
 15 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  1
 23 24  1
 24 25  2
 25 26  1
 25 27  1
 27 28  1
 28 29  2
 28 30  1
 24 30  1
 22 31  1
 31 32  1
 19 32  1
M  END
> <Name>
Molecule3780

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3824

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1403

> <KregionPAH_Count>
0

> <Molecular_Weight>
461.4634

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3781
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  9 11  1
 11 12  2
 11 13  1
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule3781

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3825

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1589

> <KregionPAH_Count>
0

> <Molecular_Weight>
181.14548

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3783
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.3394    0.1503    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
M  END
> <Name>
Molecule3783

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3827

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1967

> <KregionPAH_Count>
0

> <Molecular_Weight>
59.0672

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3788
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.6384   -0.9011    0.0000 C   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    2.5984   -2.7004    0.0000 C   0  0  0
    3.6377   -2.1009    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  3
   -6.6212    1.4476    0.0000 C   0  0  0
   -5.8711    2.7466    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 11 10  1
 11 12  1
 12 13  1
 11 13  1
  8 14  1
 14 15  2
  5 15  1
M  END
> <Name>
Molecule3788

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3832

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3162

> <KregionPAH_Count>
0

> <Molecular_Weight>
206.28082

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3790
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -4.2918   -1.9628    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 N   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    0.6405   -3.2863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    2.9760   -1.9598    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.0464    3.5682    0.0000 N   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    4.2483    0.9031    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  2  7  2
  6  8  1
  8  9  1
  8 10  2
 10 11  1
 10 12  1
 12 13  2
  5 13  1
 13 14  1
 14 15  2
 15 16  1
 15 17  1
 12 17  1
 17 18  1
M  END
> <Name>
Molecule3790

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3834

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2899

> <KregionPAH_Count>
0

> <Molecular_Weight>
241.2917

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3792
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
    0.0000    3.0008    0.0000 S   0  0  0
    1.0388    3.6015    0.0000 O   0  0  0
   -1.0394    3.6005    0.0000 O   0  0  0
   -0.0006    4.2008    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  4  9  1
  9 10  2
  9 11  2
  9 12  1
M  END
> <Name>
Molecule3792

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3836

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3673

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.21626

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3795
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000   -0.4500    0.0000 C   0  0  0
    2.3394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
M  END
> <Name>
Molecule3795

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3839

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3836

> <KregionPAH_Count>
0

> <Molecular_Weight>
74.1216

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3797
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.0689    6.3353    0.0000 C   0  0  0
    4.7020    5.3159    0.0000 C   0  0  0
    6.2021    5.3633    0.0000 C   0  0  0
    6.9883    4.0970    0.0000 C   0  0  3
    7.0552    2.6770    0.0000 C   0  0  3
    6.3215    1.3677    0.0000 C   0  0  0
    6.9352    0.3365    0.0000 O   0  0  0
    4.8208    1.3475    0.0000 O   0  0  0
    4.0872    0.0382    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.0907   -2.3426    0.0000 O   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.0825    2.3453    0.0000 O   0  0  0
    8.2984    3.3665    0.0000 C   0  0  0
    8.9102    2.3342    0.0000 C   0  0  0
    8.9128    4.3973    0.0000 C   0  0  0
    4.1355    4.2581    0.0000 C   0  0  0
  1  2  1
  2  3  2
  4  3  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 13 18  1
 14 19  1
 10 19  1
 19 20  2
  5 21  1
  4 21  1
 21 22  1
 21 23  1
  2 24  1
M  END
> <Name>
Molecule3797

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3841

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2892

> <KregionPAH_Count>
0

> <Molecular_Weight>
331.40609

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3799
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.1594    0.2808    0.0000 Cl  0  0  0
    0.5056   -0.7254    0.0000 C   0  0  0
   -0.9697   -0.6586    0.0000 C   0  0  3
   -1.6649    0.5123    0.0000 C   0  0  3
   -0.3724    1.2693    0.0000 C   0  0  0
    0.6711    0.6769    0.0000 Cl  0  0  0
   -2.8541    1.3356    0.0000 C   0  0  3
   -3.8970    1.9292    0.0000 Cl  0  0  0
   -4.2811    0.4574    0.0000 C   0  0  0
   -3.6957   -0.6586    0.0000 C   0  0  0
   -4.5598   -1.4913    0.0000 Cl  0  0  0
   -2.4150    0.0183    0.0000 C   0  0  3
   -2.4150   -1.1817    0.0000 Cl  0  0  0
   -2.5980    2.8358    0.0000 C   0  0  0
   -1.5698    3.4546    0.0000 Cl  0  0  0
   -3.6260    3.4547    0.0000 Cl  0  0  0
   -5.4811    0.4574    0.0000 Cl  0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  5  6  1
  4  7  1
  7  8  1
  7  9  1
  9 10  2
 10 11  1
 12 10  1
  3 12  1
 12 13  1
 12 14  1
  7 14  1
 14 15  1
 14 16  1
  9 17  1
M  END
> <Name>
Molecule3799

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3843

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4065

> <KregionPAH_Count>
0

> <Molecular_Weight>
397.76793

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
17

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3800
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.7393    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
M  END
> <Name>
Molecule3800

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3845

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1333

> <KregionPAH_Count>
0

> <Molecular_Weight>
162.22672

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3802
  MOLSOFT 08121118112D

 15 14  0  0  0  0  0  0  0  0999 V2000
    6.5000    1.9500    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 P   0  0  0
    5.4608    1.3502    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 Br  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Br  0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  3
   10.3999   -1.2000    0.0000 Br  0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.7393    0.1503    0.0000 Br  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  8  9  1
  2 10  1
 10 11  1
 12 11  1
 12 13  1
 12 14  1
 14 15  1
M  END
> <Name>
Molecule3802

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3847

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3317

> <KregionPAH_Count>
0

> <Molecular_Weight>
497.7389

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3803
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.1385   -3.3418    0.0000 O   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 C   0  0  0
   -1.0432    3.3727    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  5  8  2
  8  9  1
  3  9  2
M  END
> <Name>
Molecule3803

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3848

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2140

> <KregionPAH_Count>
0

> <Molecular_Weight>
126.11004

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3804
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -0.9749    2.6858    0.0000 C   0  0  0
   -1.7832    1.7988    0.0000 N   0  0  0
   -3.2691    1.9709    0.0000 C   0  0  0
   -3.8948    0.6257    0.0000 C   0  0  0
   -2.7999   -0.3598    0.0000 C   0  0  0
   -2.7999   -1.8770    0.0000 C   0  0  0
   -1.4860   -2.6434    0.0000 C   0  0  0
   -0.1877   -1.8770    0.0000 C   0  0  0
    1.0949   -2.6434    0.0000 C   0  0  0
    2.4088   -1.8770    0.0000 C   0  0  0
    2.4088   -0.3598    0.0000 C   0  0  0
    3.7071    0.3910    0.0000 C   0  0  0
    3.7071    1.8770    0.0000 C   0  0  0
    2.3775    2.6434    0.0000 C   0  0  0
    2.3681    3.8434    0.0000 O   0  0  0
    1.0949    1.8770    0.0000 C   0  0  0
    1.0949    0.3910    0.0000 C   0  0  0
   -0.1877   -0.3598    0.0000 C   0  0  0
   -1.4860    0.3910    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 11 17  1
 17 18  1
  8 18  1
 18 19  2
  2 19  1
  5 19  1
M  END
> <Name>
Molecule3804

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3849

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3782

> <KregionPAH_Count>
1

> <Molecular_Weight>
247.29121

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3805
  MOLSOFT 08121118112D

 28 28  0  0  0  0  0  0  0  0999 V2000
    6.4838   -9.4648    0.0000 C   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  3
    2.5886   -6.0033    0.0000 C   0  0  0
    1.5513   -5.4000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 O   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  3
   -6.4995   -0.7599    0.0000 C   0  0  0
   -7.5385   -1.3602    0.0000 C   0  0  0
   -7.8003    1.4887    0.0000 C   0  0  0
   -9.0990    0.7364    0.0000 C   0  0  0
  -10.4003    1.4841    0.0000 C   0  0  0
  -11.4386    0.8826    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  5  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 15 18  1
 18 19  2
 18 20  1
 20 21  1
 22 21  1
 22 23  1
 23 24  1
 22 25  1
 25 26  1
 26 27  1
 27 28  1
M  END
> <Name>
Molecule3805

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3850

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2860

> <KregionPAH_Count>
0

> <Molecular_Weight>
390.55611

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3806
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 N   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
M  END
> <Name>
Molecule3806

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3851

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3887

> <KregionPAH_Count>
0

> <Molecular_Weight>
75.10965

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3807
  MOLSOFT 08121118112D

 16 19  0  0  0  0  0  0  0  0999 V2000
    2.1636   -4.7659    0.0000 Cl  0  0  0
    1.9800   -3.5800    0.0000 N   0  0  0
    2.5400   -2.1300    0.0000 C   0  0  3
    1.0100   -2.3700    0.0000 C   0  0  3
    0.0900   -1.1500    0.0000 C   0  0  0
   -1.4500   -1.4000    0.0000 C   0  0  0
   -2.4300   -0.2100    0.0000 C   0  0  0
   -1.8700    1.2000    0.0000 C   0  0  0
   -0.3200    1.4400    0.0000 C   0  0  0
    0.5700    0.2700    0.0000 C   0  0  0
    2.1200    0.5100    0.0000 C   0  0  0
    2.6800    1.9200    0.0000 C   0  0  0
    4.2100    2.1600    0.0000 C   0  0  0
    5.1800    0.9500    0.0000 C   0  0  0
    4.6300   -0.4300    0.0000 C   0  0  0
    3.1000   -0.6700    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  2  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  3 16  1
 11 16  1
M  END
> <Name>
Molecule3807

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3852

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2474

> <KregionPAH_Count>
0

> <Molecular_Weight>
227.6889

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3808
  MOLSOFT 08121118112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.3082    7.6484    0.0000 C   0  0  0
    1.3512    8.2418    0.0000 C   0  0  0
    2.6467    7.4840    0.0000 N   0  0  0
    3.9520    8.2248    0.0000 C   0  0  0
    3.9640    9.7255    0.0000 C   0  0  0
    5.0077   10.3178    0.0000 Cl  0  0  0
    2.6346    5.9832    0.0000 C   0  0  0
    1.3293    5.2425    0.0000 C   0  0  0
    1.3173    3.7417    0.0000 C   0  0  0
    0.0120    3.0009    0.0000 N   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -4.9360   -1.3500    0.0000 Cl  0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    5.1950    1.5032    0.0000 O   0  0  0
    5.1933    2.7032    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  3  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 15 17  2
 17 18  1
 12 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  1
 23 26  1
 26 27  2
 11 27  1
 20 27  1
M  END
> <Name>
Molecule3808

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3853

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2541

> <KregionPAH_Count>
0

> <Molecular_Weight>
406.3487

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3809
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
    5.8374    0.8178    0.0000 Cl  0  0  0
    5.0302   -0.0701    0.0000 C   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  0
   -3.6811    0.3133    0.0000 C   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    1.1095   -0.5221    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
  3 17  1
 17 18  2
  6 18  1
 13 18  1
M  END
> <Name>
Molecule3809

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3854

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
737

> <KregionPAH_Count>
0

> <Molecular_Weight>
250.72224

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3810
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.0042   -1.5415    0.0000 C   0  0  0
    1.6852   -0.3846    0.0000 C   0  0  0
    2.4746    0.5192    0.0000 C   0  0  0
    1.3514    1.0778    0.0000 S   0  0  0
    0.0000    1.7286    0.0000 S   0  0  0
   -1.3515    1.0777    0.0000 C   0  0  0
   -1.6852   -0.3847    0.0000 C   0  0  3
   -0.7500   -1.5574    0.0000 N   0  0  0
    0.7500   -1.5574    0.0000 C   0  0  0
    1.2707   -2.6386    0.0000 O   0  0  0
   -3.1497   -0.7220    0.0000 C   0  0  0
   -3.5017   -1.8692    0.0000 O   0  0  0
   -3.9674    0.1562    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  2  9  1
  9 10  2
  7 11  1
 11 12  2
 11 13  1
M  END
> <Name>
Molecule3810

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3855

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1060

> <KregionPAH_Count>
0

> <Molecular_Weight>
221.29714

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3811
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -1.4959   -3.4415    0.0000 O   0  5  0
   -2.5225   -2.8202    0.0000 N   0  3  0
   -3.5737   -3.3991    0.0000 O   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 O   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  8 16  1
 11 16  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3811

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3856

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2542

> <KregionPAH_Count>
0

> <Molecular_Weight>
213.18888

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3812
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    1.0826    4.4659    0.0000 C   0  0  0
    1.4177    3.3136    0.0000 O   0  0  0
    0.3800    2.2300    0.0000 C   0  0  0
   -1.1000    2.6000    0.0000 C   0  0  0
   -2.1700    1.4900    0.0000 C   0  0  0
   -3.7200    1.5500    0.0000 O   0  0  0
   -4.2600    0.1100    0.0000 C   0  0  3
   -5.5400   -0.7500    0.0000 O   0  0  0
   -5.0900   -2.2300    0.0000 C   0  0  0
   -3.5500   -2.2900    0.0000 C   0  0  0
   -3.0300   -0.8400    0.0000 C   0  0  3
   -1.7500    0.0300    0.0000 C   0  0  0
   -0.2500   -0.3400    0.0000 C   0  0  0
    0.1600   -1.8300    0.0000 O   0  0  0
    1.6600   -2.2000    0.0000 C   0  0  0
    1.9900   -3.3537    0.0000 O   0  0  0
    2.7400   -1.0900    0.0000 C   0  0  0
    2.2900    0.3700    0.0000 C   0  0  0
    3.5900    1.2300    0.0000 C   0  0  0
    4.8000    0.3100    0.0000 C   0  0  0
    4.2800   -1.1300    0.0000 C   0  0  0
    4.9567   -2.1210    0.0000 O   0  0  0
    0.8000    0.7300    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  9 10  1
 11 10  1
  7 11  1
 11 12  1
  5 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 15 17  1
 17 18  2
 18 19  1
 19 20  1
 20 21  1
 17 21  1
 21 22  2
 18 23  1
  3 23  1
 13 23  2
M  END
> <Name>
Molecule3812

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3857

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
760

> <KregionPAH_Count>
0

> <Molecular_Weight>
314.28945

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3813
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 10 12  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3813

> <AcidHalide_Count>
1

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3858

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2272

> <KregionPAH_Count>
0

> <Molecular_Weight>
185.56456

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3816
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.0432   -3.5994    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
M  END
> <Name>
Molecule3816

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3861

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2509

> <KregionPAH_Count>
0

> <Molecular_Weight>
122.12134

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3819
  MOLSOFT 08121118112D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.2253   -8.1139    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 O   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  3
    4.9336   -3.1588    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -3.8969   -0.4545    0.0000 O   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8003    1.4887    0.0000 S   0  3  0
   -8.8387    0.8872    0.0000 C   0  0  0
   -7.8024    2.6887    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  5  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  2
 14 16  1
 16 17  1
 17 18  1
 18 19  1
 18 20  1
 12 21  1
 21 22  2
  9 22  1
M  CHG  1  18   1
M  END
> <Name>
Molecule3819

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3864

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1259

> <KregionPAH_Count>
0

> <Molecular_Weight>
328.44694

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3820
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 O   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2928    2.6973    0.0000 O   0  0  0
   -3.9086   -1.5029    0.0000 C   0  0  0
   -3.9097   -3.0028    0.0000 C   0  0  0
   -5.2093   -3.7519    0.0000 C   0  0  0
   -6.5078   -3.0010    0.0000 C   0  0  0
   -7.5474   -3.6002    0.0000 O   0  0  0
   -6.5067   -1.5010    0.0000 C   0  0  0
   -7.5455   -0.9002    0.0000 O   0  0  0
   -5.2071   -0.7519    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  7  9  2
  9 10  1
 10 11  1
 10 12  2
  5 12  1
 12 13  1
  2 13  1
 13 14  2
  3 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 18 20  1
 20 21  1
 20 22  2
 15 22  1
M  END
> <Name>
Molecule3820

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3865

> <Kazius>
1

> <KaziusExpAmes>
1
1

> <KaziusIndex>
3370
3866

> <KregionPAH_Count>
0

> <Molecular_Weight>
302.2357

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3821
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    0.2609    1.3502    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
M  END
> <Name>
Molecule3821

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3866

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
33

> <KregionPAH_Count>
0

> <Molecular_Weight>
142.19555

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3822
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -4.7428    1.4191    0.0000 N   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -4.9998   -1.3577    0.0000 N   0  3  0
   -4.9984   -2.5577    0.0000 O   0  0  0
   -6.0400   -0.7593    0.0000 O   0  5  0
    0.0000   -1.3190    0.0000 N   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
  5 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  4 17  1
 12 17  1
M  CHG  2   8   1  10  -1
M  END
> <Name>
Molecule3822

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3867

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2295

> <KregionPAH_Count>
0

> <Molecular_Weight>
227.21875

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3823
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -2.6009    3.0010    0.0000 N   0  3  0
   -3.6410    3.5995    0.0000 O   0  0  0
   -1.5627    3.6028    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
 14 16  1
  5 16  1
 16 17  2
  2 17  1
 17 18  1
 18 19  2
 18 20  1
M  CHG  2  18   1  20  -1
M  END
> <Name>
Molecule3823

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3868

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2157

> <KregionPAH_Count>
0

> <Molecular_Weight>
267.23625

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3824
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  7  9  2
  2  9  1
M  END
> <Name>
Molecule3824

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3869

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2259

> <KregionPAH_Count>
0

> <Molecular_Weight>
163.00136

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3825
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    5.1876   -6.0124    0.0000 C   0  0  0
    5.1824   -7.5124    0.0000 C   0  0  0
    3.8808   -8.2579    0.0000 C   0  0  0
    2.5844   -7.5034    0.0000 C   0  0  0
    2.5895   -6.0034    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  1 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
M  END
> <Name>
Molecule3825

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3870

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
460

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.26036

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3826
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  3
   -6.6212    1.4476    0.0000 C   0  0  0
   -5.8711    2.7466    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  8  7  1
  8  9  1
  9 10  1
  8 10  1
  5 11  1
 11 12  2
  2 12  1
M  END
> <Name>
Molecule3826

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3871

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
702

> <KregionPAH_Count>
0

> <Molecular_Weight>
162.22826

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3828
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -4.6549    0.8867    0.0000 O   0  0  0
   -3.6187    1.4919    0.0000 C   0  0  0
   -3.6251    2.6919    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.0907   -2.3426    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 O   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.0825    2.3453    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  2
 11 13  1
  7 13  1
 13 14  2
  4 14  1
M  END
> <Name>
Molecule3828

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3873

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2071

> <KregionPAH_Count>
0

> <Molecular_Weight>
192.12506

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3829
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.0037    2.7002    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  3  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  2 16  1
 11 16  1
M  CHG  1   2   1
M  END
> <Name>
Molecule3829

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3874

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3511

> <KregionPAH_Count>
0

> <Molecular_Weight>
209.26642

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3830
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -5.2243   -2.3291    0.0000 O   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  3
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  3
   -2.5134   -2.7038    0.0000 O   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
   -2.1825    3.6364    0.0000 N   0  3  0
   -1.4519    4.5883    0.0000 O   0  0  0
   -3.3722    3.7936    0.0000 O   0  5  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  7  6  1
  2  7  1
  7  8  1
  6  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 12 17  1
 17 18  2
  9 18  1
 18 19  1
 19 20  2
  5 20  1
 20 21  1
 21 22  2
 21 23  1
M  CHG  2  21   1  23  -1
M  END
> <Name>
Molecule3830

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3875

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1962

> <KregionPAH_Count>
0

> <Molecular_Weight>
307.30012

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3831
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 S   0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0
   -3.6383    2.0999    0.0000 O   0  0  0
   -2.5998    3.0012    0.0000 O   0  0  0
   -3.8995    3.7516    0.0000 C   0  0  0
   -3.9005    5.2525    0.0000 C   0  0  0
   -5.1984    6.0044    0.0000 C   0  0  0
   -5.1963    7.5044    0.0000 C   0  0  0
   -3.8963    8.2525    0.0000 C   0  0  0
   -2.5983    7.5007    0.0000 C   0  0  0
   -2.6004    6.0007    0.0000 C   0  0  0
   -3.8911    9.7534    0.0000 N   0  3  0
   -2.8502   10.3504    0.0000 O   0  0  0
   -4.9284   10.3566    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  8 10  2
  8 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 16 19  1
 19 20  2
 19 21  1
M  CHG  2  19   1  21  -1
M  END
> <Name>
Molecule3831

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3876

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
96

> <KregionPAH_Count>
0

> <Molecular_Weight>
307.32172

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3833
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  3  9  1
  9 10  1
M  END
> <Name>
Molecule3833

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3878

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1344

> <KregionPAH_Count>
0

> <Molecular_Weight>
137.17904

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3837
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.4393    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
M  END
> <Name>
Molecule3837

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3882

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2823

> <KregionPAH_Count>
0

> <Molecular_Weight>
138.20686

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3839
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
  -10.8803   -0.5596    0.0000 C   0  0  0
   -9.8420   -1.1611    0.0000 C   0  0  0
   -8.5406   -0.4135    0.0000 C   0  0  0
   -7.2420   -1.1658    0.0000 C   0  0  0
   -5.9406   -0.4182    0.0000 C   0  0  3
   -5.9348    1.0826    0.0000 C   0  0  0
   -4.8937    1.6793    0.0000 C   0  0  0
   -4.6420   -1.1706    0.0000 C   0  0  0
   -3.3407   -0.4229    0.0000 O   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  5  8  1
  8  9  1
  9 10  1
 11 10  1
 11 12  1
 12 13  1
 11 13  1
M  END
> <Name>
Molecule3839

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3884

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1904

> <KregionPAH_Count>
0

> <Molecular_Weight>
186.29118

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3840
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    5.7146   -1.6714    0.0000 O   0  0  0
    4.5403   -1.4244    0.0000 C   0  0  0
    3.5610   -2.5149    0.0000 C   0  0  0
    2.0921   -2.2256    0.0000 C   0  0  0
    1.5802   -0.7790    0.0000 C   0  0  0
    2.5595    0.2893    0.0000 C   0  0  0
    2.0921    1.7360    0.0000 O   0  0  0
    0.6232    2.0476    0.0000 C   0  0  0
    0.2391    3.1845    0.0000 O   0  0  0
   -0.3338    0.9348    0.0000 C   0  0  0
    0.0890   -0.4674    0.0000 C   0  0  0
   -1.0683   -1.3576    0.0000 O   0  0  0
   -2.2924   -0.4674    0.0000 C   0  0  0
   -3.7613   -0.8235    0.0000 C   0  0  0
   -4.8073    0.2671    0.0000 C   0  0  0
   -5.9762   -0.0045    0.0000 O   0  0  0
   -4.3400    1.7360    0.0000 C   0  0  0
   -2.8710    2.0476    0.0000 C   0  0  0
   -1.8473    0.9348    0.0000 C   0  0  0
    4.0729    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  2
  5 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 15 17  2
 17 18  1
 18 19  2
 10 19  1
 13 19  1
  6 20  2
  2 20  1
M  END
> <Name>
Molecule3840

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3885

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
199

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.22102

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3841
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.2552   -3.1461    0.0000 C   0  0  0
    1.2925   -3.7494    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8934   -5.2570    0.0000 C   0  0  0
    5.1924   -6.0070    0.0000 C   0  0  0
    6.4915   -5.2571    0.0000 C   0  0  0
    6.4915   -3.7571    0.0000 C   0  0  0
    5.1925   -3.0070    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  3 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
M  END
> <Name>
Molecule3841

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3886

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
435

> <KregionPAH_Count>
0

> <Molecular_Weight>
211.30218

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3843
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
  8  9  1
M  END
> <Name>
Molecule3843

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3889

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2244

> <KregionPAH_Count>
0

> <Molecular_Weight>
126.11004

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3844
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 S   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    1.5608   -0.6002    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  2
  3  6  1
  6  7  1
M  END
> <Name>
Molecule3844

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3890

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3245

> <KregionPAH_Count>
0

> <Molecular_Weight>
126.13163

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3845
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -9.8789    5.3498    0.0000 C   0  0  0
   -8.8446    5.9583    0.0000 N   0  0  0
   -8.8548    7.1583    0.0000 C   0  0  0
   -7.5383    5.2194    0.0000 C   0  0  0
   -6.2443    5.9781    0.0000 C   0  0  0
   -4.9402    5.2369    0.0000 C   0  0  0
   -4.9300    3.7369    0.0000 C   0  0  0
   -6.2240    2.9782    0.0000 C   0  0  0
   -7.5281    3.7194    0.0000 C   0  0  0
   -3.6267    2.9927    0.0000 N   0  0  0
   -3.6187    1.4919    0.0000 N   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 S   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  1
 15 19  1
 19 20  2
 12 20  1
M  END
> <Name>
Molecule3845

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3891

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
554

> <KregionPAH_Count>
0

> <Molecular_Weight>
282.36345

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3846
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.8915   -3.7585    0.0000 C   0  0  0
    3.8864   -5.2585    0.0000 C   0  0  0
    2.5847   -6.0040    0.0000 C   0  0  0
    1.2883   -5.2495    0.0000 C   0  0  0
    1.2935   -3.7495    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  2  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
M  END
> <Name>
Molecule3846

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3892

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1656

> <KregionPAH_Count>
0

> <Molecular_Weight>
184.23708

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3848
  MOLSOFT 08121118112D

 25 29  0  0  0  0  0  0  0  0999 V2000
    8.1731    1.7693    0.0000 O   0  5  0
    7.6558    0.6865    0.0000 N   0  3  0
    8.3351   -0.3027    0.0000 O   0  0  0
    6.1600    0.5700    0.0000 C   0  0  0
    5.2600    1.8400    0.0000 C   0  0  0
    3.7100    1.6900    0.0000 C   0  0  0
    3.0600    0.2800    0.0000 C   0  0  0
    3.9700   -0.9400    0.0000 C   0  0  0
    3.3300   -2.3500    0.0000 C   0  0  0
    1.7800   -2.5000    0.0000 C   0  0  0
    0.8800   -1.2400    0.0000 C   0  0  0
   -0.6300   -1.3900    0.0000 C   0  0  0
   -1.5200   -0.1300    0.0000 C   0  0  0
   -0.8800    1.2400    0.0000 C   0  0  0
   -1.7800    2.5000    0.0000 C   0  0  0
   -3.3300    2.3500    0.0000 C   0  0  0
   -3.9700    0.9400    0.0000 C   0  0  0
   -5.5100    0.8000    0.0000 C   0  0  0
   -6.1600   -0.5700    0.0000 C   0  0  0
   -5.2600   -1.8400    0.0000 C   0  0  0
   -3.7100   -1.6900    0.0000 C   0  0  0
   -3.0600   -0.2800    0.0000 C   0  0  0
    0.6300    1.3900    0.0000 C   0  0  0
    1.5200    0.1300    0.0000 C   0  0  0
    5.5100   -0.8000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 13 22  1
 17 22  1
 14 23  1
 23 24  2
  7 24  1
 11 24  1
  8 25  2
  4 25  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3848

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3894

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3571

> <KregionPAH_Count>
0

> <Molecular_Weight>
327.37588

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3850
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  8 10  1
M  END
> <Name>
Molecule3850

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3896

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1312

> <KregionPAH_Count>
0

> <Molecular_Weight>
142.10944

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3852
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
M  END
> <Name>
Molecule3852

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
1

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3898

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2007

> <KregionPAH_Count>
0

> <Molecular_Weight>
117.14634

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3853
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  3
    7.7999   -1.2000    0.0000 N   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 O   0  0  0
    9.0999    1.9500    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  8  7  1
  8  9  1
  8 10  1
 10 11  2
 10 12  1
M  END
> <Name>
Molecule3853

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3899

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4237

> <KregionPAH_Count>
0

> <Molecular_Weight>
174.19766

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3854
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.7393    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
M  END
> <Name>
Molecule3854

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3900

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2125

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.23344

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3855
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
    3.9031    2.2508    0.0000 C   0  0  0
    4.9431    2.8494    0.0000 O   0  0  0
    2.8649    2.8526    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  4  7  1
  7  8  2
  7  9  1
M  END
> <Name>
Molecule3855

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3901

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1059

> <KregionPAH_Count>
0

> <Molecular_Weight>
131.13316

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3857
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 F   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 F   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
  8  9  1
M  END
> <Name>
Molecule3857

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3903

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3762

> <KregionPAH_Count>
0

> <Molecular_Weight>
129.1074

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3858
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  5  0
    2.6003   -1.4977    0.0000 N   0  3  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
   -2.6003   -1.4978    0.0000 N   0  3  0
   -3.6387   -0.8963    0.0000 O   0  0  0
   -2.6024   -2.6978    0.0000 O   0  5  0
    0.0000    3.0008    0.0000 C   0  0  0
    1.0388    3.6015    0.0000 F   0  0  0
   -1.0394    3.6005    0.0000 F   0  0  0
   -0.0006    4.2008    0.0000 F   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
  8 11  1
 11 12  2
 11 13  1
  6 14  1
 14 15  1
 14 16  1
 14 17  1
M  CHG  4   1  -1   2   1  11   1  13  -1
M  END
> <Name>
Molecule3858

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3904

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2525

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.54998

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule3859
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -4.8703    9.4839    0.0000 C   0  0  0
   -4.8749    8.2840    0.0000 C   0  0  0
   -5.9166    7.6883    0.0000 C   0  0  0
   -3.5785    7.5278    0.0000 N   0  0  0
   -3.5842    6.0270    0.0000 C   0  0  0
   -2.2878    5.2708    0.0000 C   0  0  3
   -1.2461    5.8665    0.0000 O   0  0  0
   -2.2935    3.7700    0.0000 C   0  0  0
   -0.9971    3.0138    0.0000 O   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  1
 16 17  2
 17 18  1
 10 18  1
 14 18  2
M  END
> <Name>
Molecule3859

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
74

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3905

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
247.33274

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3860
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 N   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
  4 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  9 18  1
 13 18  1
M  END
> <Name>
Molecule3860

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3906

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
85

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.27594

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3864
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 S   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.5291   -1.3672    0.0000 N   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
  7 13  1
  5 14  1
 14 15  2
  2 15  1
M  END
> <Name>
Molecule3864

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3910

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1594

> <KregionPAH_Count>
0

> <Molecular_Weight>
216.30208

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3865
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 O   0  0  0
   -2.5955   -2.7031    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  1
  9 10  1
  8 11  2
  3 11  1
M  END
> <Name>
Molecule3865

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3911

> <Kazius>
1

> <KaziusExpAmes>
1
1

> <KaziusIndex>
1885
3427

> <KregionPAH_Count>
0

> <Molecular_Weight>
153.17844

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3866
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
M  END
> <Name>
Molecule3866

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3912

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2150

> <KregionPAH_Count>
0

> <Molecular_Weight>
87.12036

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3868
  MOLSOFT 08121118112D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -1.3371    4.0376    0.0000 O   0  0  0
   -0.7433    2.9949    0.0000 C   0  0  3
    0.7651    2.9949    0.0000 C   0  0  3
    1.3693    4.0317    0.0000 O   0  0  0
    1.5084    1.6832    0.0000 C   0  0  0
    2.9511    1.6395    0.0000 C   0  0  0
    3.8256    0.4372    0.0000 C   0  0  0
    3.0604   -0.8526    0.0000 C   0  0  0
    1.4865   -0.9181    0.0000 C   0  0  0
    0.7214   -2.2079    0.0000 C   0  0  0
    1.4428   -3.5195    0.0000 C   0  0  0
    0.7214   -4.8311    0.0000 C   0  0  0
   -0.7870   -4.7874    0.0000 C   0  0  0
   -1.5302   -3.4758    0.0000 C   0  0  0
   -0.7651   -2.2079    0.0000 C   0  0  0
   -1.5084   -0.8963    0.0000 C   0  0  0
   -2.9074   -0.8526    0.0000 C   0  0  0
   -3.8474    0.4372    0.0000 C   0  0  0
   -2.8418    1.7488    0.0000 C   0  0  0
   -1.5084    1.7051    0.0000 C   0  0  0
   -0.7433    0.3935    0.0000 C   0  0  0
    0.7433    0.3716    0.0000 C   0  0  0
    3.8511   -2.1286    0.0000 N   0  3  0
    5.0506   -2.0917    0.0000 O   0  0  0
    3.2837   -3.1860    0.0000 O   0  5  0
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 10 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  2 20  1
 20 21  1
 16 21  1
 21 22  2
  5 22  1
  9 22  1
  8 23  1
 23 24  2
 23 25  1
M  CHG  2  23   1  25  -1
M  END
> <Name>
Molecule3868

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3914

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
238

> <KregionPAH_Count>
0

> <Molecular_Weight>
331.32151

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
3

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3871
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.7763    3.3086    0.0000 C   0  0  0
    1.4772    4.0586    0.0000 C   0  0  0
    0.0000    4.3191    0.0000 O   0  0  0
   -1.4772    4.0586    0.0000 C   0  0  0
   -2.7763    3.3086    0.0000 C   0  0  0
   -3.7404    2.1595    0.0000 O   0  0  0
   -4.2535    0.7500    0.0000 C   0  0  0
   -4.2535   -0.7500    0.0000 C   0  0  0
   -3.7404   -2.1596    0.0000 O   0  0  0
   -2.7762   -3.3086    0.0000 C   0  0  0
   -1.4772   -4.0586    0.0000 C   0  0  0
    0.0000   -4.3191    0.0000 O   0  0  0
    1.4772   -4.0586    0.0000 C   0  0  0
    2.7763   -3.3086    0.0000 C   0  0  0
    3.7404   -2.1595    0.0000 O   0  0  0
    4.2535   -0.7500    0.0000 C   0  0  0
    4.2535    0.7500    0.0000 C   0  0  0
    3.7404    2.1595    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
  1 18  1
M  END
> <Name>
Molecule3871

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3917

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3310

> <KregionPAH_Count>
0

> <Molecular_Weight>
264.31536

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3873
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -3.1622    3.7876    0.0000 O   0  0  0
   -4.0541    2.9848    0.0000 C   0  0  0
   -3.9086    1.5029    0.0000 C   0  0  3
   -5.2355    0.8881    0.0000 C   0  0  0
   -5.4677   -0.2892    0.0000 O   0  0  0
   -6.2507    1.9833    0.0000 C   0  0  0
   -7.7544    1.9516    0.0000 C   0  0  0
   -8.5221    3.2631    0.0000 C   0  0  0
   -7.7882    4.5656    0.0000 C   0  0  0
   -6.2687    4.5884    0.0000 C   0  0  0
   -5.5168    3.2858    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0
  1  2  2
  3  2  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
  3 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 15 20  1
 20 21  2
 12 21  1
M  END
> <Name>
Molecule3873

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3919

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2451

> <KregionPAH_Count>
0

> <Molecular_Weight>
273.28544

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3874
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.3394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
M  END
> <Name>
Molecule3874

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3920

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2975

> <KregionPAH_Count>
0

> <Molecular_Weight>
60.05196

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3875
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -8.8378    3.5932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -6.4995    4.9432    0.0000 N   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  5  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  1
 16 18  2
 11 18  1
M  END
> <Name>
Molecule3875

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3921

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3482

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.30363

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3876
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 Cl  0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    2.3548    0.7651    0.0000 Cl  0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    1.0481    1.8603    0.0000 Cl  0  0  0
   -1.0480    1.8605    0.0000 Cl  0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 Cl  0  0  0
   -2.3548    0.7651    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  1
  5  7  1
  5  8  1
  8  9  2
  2  9  1
  9 10  1
  8 11  1
M  END
> <Name>
Molecule3876

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3922

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3019

> <KregionPAH_Count>
0

> <Molecular_Weight>
272.7715

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
13

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3877
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
    2.6031   -1.5008    0.0000 C   0  0  0
    3.6432   -2.0994    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  1
M  END
> <Name>
Molecule3877

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3923

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
936

> <KregionPAH_Count>
0

> <Molecular_Weight>
101.19

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3881
  MOLSOFT 08121118112D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 O   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   14.2999    1.9500    0.0000 O   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.6393    0.5997    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 13 15  1
 15 16  2
M  END
> <Name>
Molecule3881

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3927

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3297

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.26892

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3882
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
    2.0907   -2.3426    0.0000 O   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    4.0872    0.0382    0.0000 C   0  0  0
    4.8208    1.3475    0.0000 C   0  0  3
    6.0641    2.0369    0.0000 C   0  0  0
    4.7540    2.7675    0.0000 O   0  0  0
    1.7138    1.2033    0.0000 S   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -3.6217    1.4865    0.0000 O   0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0
   -6.2216    1.4644    0.0000 C   0  0  3
   -7.6421    1.4091    0.0000 C   0  0  0
   -6.9008    2.7132    0.0000 O   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  5  7  1
  3  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 14 13  1
 14 15  1
 15 16  1
 14 16  1
 11 17  2
 17 18  1
 18 19  2
  2 19  1
  9 19  1
M  END
> <Name>
Molecule3882

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3928

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2663

> <KregionPAH_Count>
0

> <Molecular_Weight>
279.31162

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
2

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3885
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 S   0  0  0
    5.2000    0.0000    0.0000 S   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
M  END
> <Name>
Molecule3885

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3931

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2705

> <KregionPAH_Count>
0

> <Molecular_Weight>
148.28948

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3888
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
   -2.5988   -1.5004    0.0000 S   0  0  0
   -3.6384   -0.9011    0.0000 O   0  0  0
   -2.5984   -2.7004    0.0000 O   0  0  0
   -3.6377   -2.1009    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
  7 10  1
 10 11  2
 10 12  2
 10 13  1
M  END
> <Name>
Molecule3888

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3935

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2720

> <KregionPAH_Count>
0

> <Molecular_Weight>
223.63414

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3889
  MOLSOFT 08121118112D

 24 29  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.7248   -1.2135    0.0000 C   0  0  0
   -3.5592   -2.5175    0.0000 N   0  0  0
   -5.0592   -2.5177    0.0000 C   0  0  0
   -5.8092   -3.8165    0.0000 C   0  0  0
   -7.3092   -3.8167    0.0000 C   0  0  0
   -8.0594   -2.5178    0.0000 C   0  0  0
   -7.3096   -1.2186    0.0000 C   0  0  0
   -5.8094   -1.2188    0.0000 C   0  0  0
   -5.0972    0.1560    0.0000 C   0  0  0
   -5.7073    1.5264    0.0000 C   0  0  0
   -7.1991    1.6831    0.0000 C   0  0  0
   -7.8092    3.0535    0.0000 C   0  0  0
   -6.9275    4.2670    0.0000 C   0  0  0
   -5.4358    4.1102    0.0000 C   0  0  0
   -4.8257    2.7399    0.0000 C   0  0  0
   -3.3339    2.5831    0.0000 N   0  0  0
   -2.7248    1.2135    0.0000 C   0  0  0
   -3.6065    0.0000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 16 21  1
 21 22  2
 22 23  1
  4 23  1
 23 24  2
  7 24  1
 15 24  1
M  END
> <Name>
Molecule3889

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3936

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
706

> <KregionPAH_Count>
0

> <Molecular_Weight>
304.34407

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3892
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 N   0  0  0
   -2.5956    2.7031    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  5  8  1
  8  9  1
  8 10  2
  2 10  1
M  END
> <Name>
Molecule3892

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3939

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
512

> <KregionPAH_Count>
0

> <Molecular_Weight>
137.17903

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3893
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 S   0  0  0
    2.6000    0.0000    0.0000 S   0  0  0
    3.6394    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
M  END
> <Name>
Molecule3893

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3940

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1304

> <KregionPAH_Count>
0

> <Molecular_Weight>
94.19904

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3894
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.3558   -3.5165    0.0000 C   0  0  0
    3.3133   -2.9221    0.0000 O   0  0  0
    3.3044   -1.4214    0.0000 C   0  0  0
    4.6043   -0.6682    0.0000 C   0  0  0
    4.6043    0.8382    0.0000 C   0  0  0
    3.3044    1.5915    0.0000 C   0  0  0
    1.9924    0.8382    0.0000 C   0  0  0
    0.7168    1.5915    0.0000 C   0  0  0
    0.7255    3.0922    0.0000 O   0  0  0
   -0.3098    3.6990    0.0000 C   0  0  0
   -0.5831    0.8382    0.0000 C   0  0  0
   -2.0045    1.2999    0.0000 C   0  0  0
   -2.8792    0.0850    0.0000 C   0  0  0
   -2.0045   -1.1298    0.0000 O   0  0  0
   -0.5831   -0.6682    0.0000 C   0  0  0
    0.7168   -1.4214    0.0000 N   0  0  0
    1.9924   -0.6682    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
  8 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 11 15  2
 15 16  1
 16 17  2
  3 17  1
  7 17  1
M  END
> <Name>
Molecule3894

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3941

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3459

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.23134

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3895
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
  8  9  1
M  END
> <Name>
Molecule3895

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3942

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3934

> <KregionPAH_Count>
0

> <Molecular_Weight>
120.19158

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3896
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -3.7021    2.0300    0.0000 O   0  0  0
   -3.7000    0.8300    0.0000 C   0  0  0
   -4.9200    0.1300    0.0000 C   0  0  0
   -4.9200   -1.2600    0.0000 C   0  0  0
   -3.7000   -1.9600    0.0000 C   0  0  0
   -2.4700   -1.2600    0.0000 C   0  0  0
   -1.2400   -1.9600    0.0000 O   0  0  0
    0.0000   -1.2600    0.0000 C   0  0  0
    1.2100   -1.9600    0.0000 C   0  0  0
    2.4400   -1.2600    0.0000 C   0  0  0
    3.5400   -1.8300    0.0000 O   0  0  0
    4.6600   -1.1100    0.0000 C   0  0  3
    5.7400   -1.8300    0.0000 O   0  0  0
    6.8400   -1.1100    0.0000 C   0  0  0
    6.8400    0.1300    0.0000 C   0  0  0
    4.6600    0.1300    0.0000 C   0  0  3
    2.4400    0.1300    0.0000 C   0  0  0
    1.2100    0.8300    0.0000 C   0  0  0
    1.2058    2.0300    0.0000 O   0  0  0
    0.0000    0.1300    0.0000 C   0  0  0
   -1.2400    0.8300    0.0000 C   0  0  0
   -1.2421    2.0300    0.0000 O   0  0  0
   -2.4700    0.1300    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 12 11  1
 12 13  1
 13 14  1
 14 15  2
 16 15  1
 12 16  1
 16 17  1
 10 17  2
 17 18  1
 18 19  1
 18 20  2
  8 20  1
 20 21  1
 21 22  2
 21 23  1
  2 23  1
  6 23  2
M  END
> <Name>
Molecule3896

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3943

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1633

> <KregionPAH_Count>
0

> <Molecular_Weight>
310.25769

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3897
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  3
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 F   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
  2 11  1
 11 12  2
 11 13  1
M  END
> <Name>
Molecule3897

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3944

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3598

> <KregionPAH_Count>
0

> <Molecular_Weight>
183.1796

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3899
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -4.9316   -0.7519    0.0000 O   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -2.2146    3.5924    0.0000 O   0  0  0
    0.0504    3.1017    0.0000 O   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    2.9217    3.4932    0.0000 O   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    4.7606    1.4299    0.0000 O   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    2.0577   -2.8672    0.0000 O   0  0  0
    0.0000   -2.3956    0.0000 O   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -3.0982   -2.7871    0.0000 O   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  1
 11 13  2
 13 14  1
 14 15  1
 15 16  2
 15 17  1
 17 18  1
 18 19  2
  2 19  1
 19 20  1
 18 21  1
  4 21  2
 21 22  1
  8 22  1
 14 22  2
M  END
> <Name>
Molecule3899

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3946

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3810

> <KregionPAH_Count>
0

> <Molecular_Weight>
302.19263

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3900
  MOLSOFT 08121118112D

 36 40  0  0  0  0  0  0  0  0999 V2000
    8.2083    2.6300    0.0000 C   0  0  0
    7.1711    3.2336    0.0000 C   0  0  3
    5.8695    2.4881    0.0000 O   0  0  0
    4.5730    3.2426    0.0000 C   0  0  3
    3.2722    2.4940    0.0000 O   0  0  0
    3.2691    0.9935    0.0000 C   0  0  3
    4.5671    0.2243    0.0000 C   0  0  0
    4.5671   -1.2660    0.0000 C   0  0  3
    4.5389   -2.4656    0.0000 O   0  0  0
    5.8296   -0.4930    0.0000 C   0  0  0
    5.8288    0.7070    0.0000 O   0  0  0
    3.2691   -2.0191    0.0000 C   0  0  0
    1.9711   -1.2660    0.0000 C   0  0  0
    0.6891   -2.0191    0.0000 C   0  0  0
    0.6923   -3.2191    0.0000 O   0  0  0
   -0.6089   -1.2660    0.0000 C   0  0  0
   -1.9070   -2.0191    0.0000 C   0  0  0
   -1.9070   -3.2191    0.0000 O   0  0  0
   -3.2050   -1.2660    0.0000 C   0  0  0
   -4.5030   -2.0191    0.0000 C   0  0  0
   -5.8010   -1.2660    0.0000 C   0  0  0
   -5.8010    0.2243    0.0000 C   0  0  0
   -4.5030    0.9935    0.0000 C   0  0  0
   -3.2050    0.2243    0.0000 C   0  0  0
   -1.9070    0.9935    0.0000 C   0  0  0
   -1.9070    2.1935    0.0000 O   0  0  0
   -0.6089    0.2243    0.0000 C   0  0  0
    0.6891    0.9935    0.0000 C   0  0  0
    0.6923    2.1935    0.0000 O   0  0  0
    1.9711    0.2243    0.0000 C   0  0  0
    4.5783    4.7426    0.0000 C   0  0  3
    3.5411    5.3462    0.0000 I   0  0  0
    5.8799    5.4881    0.0000 C   0  0  3
    5.8840    6.6881    0.0000 O   0  0  0
    7.1763    4.7336    0.0000 C   0  0  3
    8.2176    5.3300    0.0000 O   0  0  0
  2  1  1
  2  3  1
  4  3  1
  4  5  1
  6  5  1
  6  7  1
  8  7  1
  8  9  1
  8 10  1
 10 11  1
  8 12  1
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  1
 17 18  2
 17 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 19 24  1
 24 25  1
 25 26  2
 25 27  1
 16 27  2
 27 28  1
 28 29  1
 28 30  2
  6 30  1
 13 30  1
  4 31  1
 31 32  1
 31 33  1
 33 34  1
 33 35  1
  2 35  1
 35 36  1
M  END
> <Name>
Molecule3900

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3947

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2714

> <KregionPAH_Count>
0

> <Molecular_Weight>
612.36447

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3902
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    2.5159   -1.5300    0.0000 C   0  0  0
    2.5200   -0.3300    0.0000 C   0  0  0
    3.8000    0.4000    0.0000 C   0  0  0
    5.0500   -0.3600    0.0000 C   0  0  0
    6.3600    0.4000    0.0000 C   0  0  0
    6.3600    1.8600    0.0000 N   0  0  0
    5.0500    2.5700    0.0000 C   0  0  0
    3.8000    1.8600    0.0000 C   0  0  0
    2.5200    2.6000    0.0000 C   0  0  0
    2.5159    3.8000    0.0000 C   0  0  0
    1.2600    1.8600    0.0000 C   0  0  0
   -1.2800    1.8600    0.0000 C   0  0  0
   -2.5200    2.6000    0.0000 C   0  0  0
   -3.7800    1.8600    0.0000 C   0  0  0
   -4.8215    2.4561    0.0000 N   0  0  0
   -3.7800    0.4000    0.0000 C   0  0  0
   -2.5200   -0.3300    0.0000 C   0  0  0
   -1.2800    0.4000    0.0000 C   0  0  0
    0.0000   -0.3300    0.0000 N   0  0  0
    1.2600    0.4000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  1
  9 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 14 16  2
 16 17  1
 17 18  2
 12 18  1
 18 19  1
 19 20  1
  2 20  2
 11 20  1
M  END
> <Name>
Molecule3902

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3949

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1593

> <KregionPAH_Count>
0

> <Molecular_Weight>
261.32109

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3905
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 Br  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.2387    0.8917    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
  6 11  1
  9 12  1
 12 13  2
 12 14  1
 14 15  1
 15 16  1
M  END
> <Name>
Molecule3905

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3953

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2154

> <KregionPAH_Count>
0

> <Molecular_Weight>
356.05424

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3906
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    8.2720    0.3756    0.0000 Cl  0  0  0
    7.0761    0.2776    0.0000 C   0  0  0
    6.4347   -1.0784    0.0000 C   0  0  0
    4.9397   -1.2009    0.0000 C   0  0  0
    4.0896    0.0290    0.0000 C   0  0  0
    4.7275    1.3885    0.0000 C   0  0  0
    6.2225    1.5111    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
  8 16  2
M  END
> <Name>
Molecule3906

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3954

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
852

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.66172

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3907
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  2  7  1
M  END
> <Name>
Molecule3907

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3955

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3630

> <KregionPAH_Count>
0

> <Molecular_Weight>
100.15888

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3908
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    7.2769   -2.9292    0.0000 O   0  5  0
    7.8849   -1.9025    0.0000 N   0  3  0
    7.2994   -0.8627    0.0000 O   0  0  0
    9.3772   -1.9195    0.0000 C   0  0  0
   10.1351   -0.6347    0.0000 C   0  0  0
   11.6266   -0.6486    0.0000 C   0  0  0
   12.3603   -1.9472    0.0000 C   0  0  0
   11.6025   -3.2320    0.0000 C   0  0  0
   10.1109   -3.2181    0.0000 C   0  0  0
    9.5047   -4.2459    0.0000 F   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
  6 12  1
 11 12  2
 11 13  2
M  CHG  4   1  -1   2   1  11   1  13  -1
M  END
> <Name>
Molecule3908

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3956

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
320

> <KregionPAH_Count>
0

> <Molecular_Weight>
182.11202

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3909
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -0.6139   -4.6411    0.0000 O   0  0  0
   -1.4816   -4.1440    0.0000 C   0  0  0
   -2.5186   -4.7477    0.0000 O   0  0  0
   -1.4860   -2.6434    0.0000 C   0  0  0
   -2.7999   -1.8770    0.0000 C   0  0  0
   -2.7999   -0.3598    0.0000 C   0  0  0
   -3.8948    0.6257    0.0000 O   0  0  0
   -3.2691    1.9709    0.0000 C   0  0  0
   -1.7832    1.7988    0.0000 O   0  0  0
   -1.4860    0.3910    0.0000 C   0  0  0
   -0.1877   -0.3598    0.0000 C   0  0  0
    1.0949    0.3910    0.0000 C   0  0  0
    1.0949    1.8770    0.0000 C   0  0  0
    2.3775    2.6434    0.0000 C   0  0  0
    3.7071    1.8770    0.0000 C   0  0  0
    3.7071    0.3910    0.0000 C   0  0  0
    2.4088   -0.3598    0.0000 C   0  0  0
    2.4088   -1.8770    0.0000 C   0  0  0
    1.0949   -2.6434    0.0000 C   0  0  0
   -0.1877   -1.8770    0.0000 C   0  0  0
    1.0830   -4.1439    0.0000 N   0  3  0
    2.1170   -4.7529    0.0000 O   0  0  0
    0.2128   -4.6367    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
  6 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 12 17  1
 17 18  2
 18 19  1
 19 20  2
  4 20  1
 11 20  1
 19 21  1
 21 22  2
 21 23  1
M  CHG  2  21   1  23  -1
M  END
> <Name>
Molecule3909

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3957

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2021

> <KregionPAH_Count>
0

> <Molecular_Weight>
311.24575

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3910
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
    5.2030   -1.5008    0.0000 C   0  0  0
    6.2431   -2.0994    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  5  8  1
  8  9  1
M  END
> <Name>
Molecule3910

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3958

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1621

> <KregionPAH_Count>
0

> <Molecular_Weight>
129.24315

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3911
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  8 10  1
M  END
> <Name>
Molecule3911

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3959

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
515

> <KregionPAH_Count>
0

> <Molecular_Weight>
142.19556

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3912
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 C   0  0  0
   -2.5996    2.7004    0.0000 Cl  0  0  0
   -3.6378    0.9001    0.0000 Cl  0  0  0
   -3.6383    2.0999    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
  5  9  1
  9 10  1
  9 11  1
  9 12  1
M  END
> <Name>
Molecule3912

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3960

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1071

> <KregionPAH_Count>
0

> <Molecular_Weight>
264.36372

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3914
  MOLSOFT 08121118112D

 24 28  0  0  0  0  0  0  0  0999 V2000
    6.2006    2.4243    0.0000 O   0  0  0
    5.5976    1.3869    0.0000 C   0  0  3
    6.3495    0.0668    0.0000 C   0  0  0
    5.5976   -1.2198    0.0000 C   0  0  0
    4.0937   -1.2198    0.0000 C   0  0  0
    3.3418   -2.5064    0.0000 C   0  0  0
    1.8547   -2.5064    0.0000 C   0  0  0
    1.0861   -1.2198    0.0000 C   0  0  0
   -0.4010   -1.2198    0.0000 N   0  0  0
   -1.1529    0.0668    0.0000 C   0  0  0
   -2.6567    0.0668    0.0000 C   0  0  0
   -3.4087    1.3869    0.0000 C   0  0  0
   -2.6567    2.6735    0.0000 C   0  0  0
   -3.4087    3.9768    0.0000 C   0  0  0
   -2.6567    5.2634    0.0000 C   0  0  0
   -1.1529    5.2634    0.0000 C   0  0  0
   -0.4010    3.9768    0.0000 C   0  0  0
   -1.1529    2.6735    0.0000 C   0  0  0
   -0.4010    1.3869    0.0000 C   0  0  0
    1.0861    1.3869    0.0000 C   0  0  0
    1.8547    0.0668    0.0000 C   0  0  0
    3.3418    0.0668    0.0000 C   0  0  0
    4.0937    1.3869    0.0000 C   0  0  3
    3.4907    2.4243    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 18 19  1
 10 19  1
 19 20  2
 20 21  1
  8 21  1
 21 22  2
  5 22  1
 23 22  1
  2 23  1
 23 24  1
M  END
> <Name>
Molecule3914

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3962

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2368

> <KregionPAH_Count>
0

> <Molecular_Weight>
313.34929

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3915
  MOLSOFT 08121118112D

 17 16  0  0  0  0  0  0  0  0999 V2000
    2.8568    2.8494    0.0000 C   0  0  0
    3.8969    2.2508    0.0000 C   0  0  0
    4.9351    2.8526    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    2.6000    0.0000    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 O   0  0  0
    9.0999    1.9500    0.0000 O   0  0  0
    6.5030    2.2508    0.0000 N   0  0  0
    7.5431    2.8494    0.0000 O   0  0  0
  1  2  1
  2  3  1
  4  2  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  4  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  1
 13 14  2
 13 15  1
 11 16  1
 16 17  2
M  END
> <Name>
Molecule3915

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3963

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2931

> <KregionPAH_Count>
0

> <Molecular_Weight>
245.2325

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3916
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  5  0
    2.6003   -1.4977    0.0000 N   0  3  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3092   -5.2494    0.0000 C   0  0  0
   -2.6108   -5.9949    0.0000 C   0  0  0
   -3.9072   -5.2404    0.0000 C   0  0  0
   -3.9020   -3.7404    0.0000 C   0  0  0
   -2.6004   -2.9949    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3916

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3964

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1130

> <KregionPAH_Count>
0

> <Molecular_Weight>
214.22

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3917
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
  8  9  1
M  END
> <Name>
Molecule3917

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3965

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3219

> <KregionPAH_Count>
0

> <Molecular_Weight>
163.00136

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3920
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  0
   -2.6131   -7.4988    0.0000 C   0  0  0
   -3.9147   -8.2443    0.0000 C   0  0  0
   -5.2111   -7.4898    0.0000 C   0  0  0
   -5.2060   -5.9898    0.0000 C   0  0  0
   -3.9043   -5.2443    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
M  END
> <Name>
Molecule3920

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3968

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
811

> <KregionPAH_Count>
0

> <Molecular_Weight>
228.24328

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3922
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 Cl  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
M  END
> <Name>
Molecule3922

> <AcidHalide_Count>
1

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3970

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2761

> <KregionPAH_Count>
0

> <Molecular_Weight>
168.62016

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3923
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 N   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  8 13  1
 13 14  2
 14 15  1
  5 15  1
 15 16  2
  2 16  1
M  END
> <Name>
Molecule3923

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3971

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
386

> <KregionPAH_Count>
0

> <Molecular_Weight>
209.24654

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3924
  MOLSOFT 08121118112D

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 N   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   10.3999   -1.2000    0.0000 O   0  0  0
   11.6999    0.7500    0.0000 N   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.3393    0.1503    0.0000 O   0  0  0
   14.2999    1.9500    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  1
 14 15  1
 15 16  2
 15 17  1
M  END
> <Name>
Molecule3924

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3972

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
670

> <KregionPAH_Count>
0

> <Molecular_Weight>
246.22056

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3925
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -6.2364    0.8963    0.0000 C   0  0  0
   -5.1981    1.4978    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -2.6009    3.0010    0.0000 N   0  3  0
   -3.6410    3.5995    0.0000 O   0  0  0
   -1.5627    3.6028    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
 15 16  2
 15 17  1
  6 17  1
 17 18  2
  3 18  1
 18 19  1
 19 20  2
 19 21  1
M  CHG  2  19   1  21  -1
M  END
> <Name>
Molecule3925

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3973

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
646

> <KregionPAH_Count>
0

> <Molecular_Weight>
281.26284

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3927
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.6000   -1.2000    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    1.5608   -0.6002    0.0000 Br  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Cl  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Br  0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  2  6  1
  6  7  1
M  END
> <Name>
Molecule3927

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3975

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1598

> <KregionPAH_Count>
0

> <Molecular_Weight>
250.35938

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
5

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3928
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -8.8378    3.5932    0.0000 N   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
 10 16  1
M  END
> <Name>
Molecule3928

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3976

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1521

> <KregionPAH_Count>
0

> <Molecular_Weight>
212.25048

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3929
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.8509   -5.8560    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    4.9292   -5.8600    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
M  END
> <Name>
Molecule3929

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3977

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3583

> <KregionPAH_Count>
0

> <Molecular_Weight>
177.19984

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3930
  MOLSOFT 08121118112D

 22 27  0  0  0  0  0  0  0  0999 V2000
    5.4100    0.0000    0.0000 C   0  0  0
    5.3800   -1.6100    0.0000 C   0  0  0
    4.1300   -2.3100    0.0000 C   0  0  0
    2.8700   -1.5700    0.0000 C   0  0  0
    2.8700   -0.1400    0.0000 C   0  0  0
    4.0900    0.6500    0.0000 C   0  0  0
    1.5200    0.6100    0.0000 C   0  0  0
    1.5200    2.0800    0.0000 C   0  0  0
    0.2700    2.7900    0.0000 C   0  0  0
   -0.9900    2.0400    0.0000 C   0  0  0
   -2.2400    2.7900    0.0000 C   0  0  0
   -3.5500    2.0400    0.0000 C   0  0  0
   -3.5500    0.5600    0.0000 C   0  0  0
   -4.7600   -0.1400    0.0000 C   0  0  0
   -4.7600   -1.6500    0.0000 C   0  0  0
   -3.5000   -2.3100    0.0000 C   0  0  0
   -2.2000   -1.6100    0.0000 C   0  0  0
   -0.9400   -2.3100    0.0000 C   0  0  0
    0.3100   -1.5700    0.0000 C   0  0  0
    0.3100   -0.1000    0.0000 C   0  0  0
   -0.9900    0.6100    0.0000 C   0  0  0
   -2.2400   -0.1400    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
  4 19  1
 19 20  2
  7 20  1
 20 21  1
 10 21  1
 21 22  2
 13 22  1
 17 22  1
M  END
> <Name>
Molecule3930

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3978

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2065

> <KregionPAH_Count>
1

> <Molecular_Weight>
276.33067

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3931
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    9.5358   -0.7380    0.0000 O   0  5  0
    9.0458   -1.8334    0.0000 N   0  3  0
    9.7497   -2.8052    0.0000 O   0  0  0
    7.5554   -1.9869    0.0000 C   0  0  0
    6.5517   -0.8722    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    5.3382   -2.9741    0.0000 C   0  0  0
    6.8054   -3.2859    0.0000 S   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    3.8969    0.4545    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 F   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  4  8  1
  6  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3931

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3979

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
185

> <KregionPAH_Count>
0

> <Molecular_Weight>
266.24828

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3932
  MOLSOFT 08121118112D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -0.1363    3.9856    0.0000 O   0  5  0
    0.9472    3.4697    0.0000 N   0  3  0
    1.9355    4.1504    0.0000 O   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 N   0  3  0
   -2.8092   -4.4193    0.0000 O   0  5  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 13 18  1
 18 19  2
 10 19  1
 19 20  1
 12 21  1
 21 22  2
 22 23  1
  4 23  1
 23 24  2
  7 24  1
 11 24  1
M  CHG  4   1  -1   2   1  19   1  20  -1
M  END
> <Name>
Molecule3932

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3980

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2466

> <KregionPAH_Count>
0

> <Molecular_Weight>
314.29429

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3933
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    5.4070   -7.8892    0.0000 O   0  5  0
    6.1107   -6.9172    0.0000 N   0  3  0
    7.3043   -7.0409    0.0000 O   0  0  0
    5.4984   -5.5497    0.0000 C   0  0  0
    4.0312   -5.2378    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    5.2447   -3.1359    0.0000 C   0  0  0
    6.2484   -4.2507    0.0000 S   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Br  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  4  8  1
  6  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  2
 12 18  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3933

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3981

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3696

> <KregionPAH_Count>
0

> <Molecular_Weight>
327.15388

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3934
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
M  END
> <Name>
Molecule3934

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3982

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3619

> <KregionPAH_Count>
0

> <Molecular_Weight>
124.99644

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3935
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -4.9984   -2.5577    0.0000 O   0  0  0
   -4.9998   -1.3577    0.0000 N   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  6 14  1
  9 14  1
  7 15  2
  3 15  1
M  END
> <Name>
Molecule3935

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3983

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
466

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.23254

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3936
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Br  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
M  END
> <Name>
Molecule3936

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3984

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2036

> <KregionPAH_Count>
0

> <Molecular_Weight>
171.03448

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3938
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
M  END
> <Name>
Molecule3938

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3986

> <Kazius>
1

> <KaziusExpAmes>
1
1

> <KaziusIndex>
276
4303

> <KregionPAH_Count>
0

> <Molecular_Weight>
108.14112

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3940
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
  5 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
M  CHG  2   8   1  10  -1
M  END
> <Name>
Molecule3940

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3988

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1869

> <KregionPAH_Count>
0

> <Molecular_Weight>
215.20476

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3941
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
    3.8933   -3.7570    0.0000 N   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 10 12  1
  2 13  1
 13 14  2
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule3941

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3989

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2684

> <KregionPAH_Count>
0

> <Molecular_Weight>
195.17536

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3942
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.5978    2.7002    0.0000 N   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 N   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 N   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    2.6015    2.7002    0.0000 N   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
 14 15  1
 15 16  1
 15 17  2
 10 17  1
 17 18  1
 18 19  2
 18 20  1
  2 20  1
  7 20  2
M  END
> <Name>
Molecule3942

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3990

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1193

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.27067

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
4

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3943
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
  8  9  1
M  END
> <Name>
Molecule3943

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3991

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
943

> <KregionPAH_Count>
0

> <Molecular_Weight>
163.00136

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3944
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  5  0
    2.6003   -1.4977    0.0000 N   0  3  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 10 12  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3944

> <AcidHalide_Count>
1

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3992

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
65

> <KregionPAH_Count>
0

> <Molecular_Weight>
185.56456

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3945
  MOLSOFT 08121118112D

 25 25  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 O   0  0  0
   -2.5951    3.0039    0.0000 C   0  0  0
   -3.8933    3.7570    0.0000 C   0  0  3
   -4.9336    3.1588    0.0000 O   0  0  0
   -3.8912    5.2578    0.0000 C   0  0  0
   -5.1894    6.0109    0.0000 N   0  0  0
   -5.1873    7.5117    0.0000 C   0  0  0
   -6.2253    8.1138    0.0000 C   0  0  0
   -5.1850    8.7117    0.0000 C   0  0  0
   -4.1470    8.1099    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 13 12  1
 13 14  1
 13 15  1
 15 16  1
 16 17  1
 17 18  1
 17 19  1
 17 20  1
 10 21  1
 21 22  2
  7 22  1
 21 23  1
 23 24  2
 23 25  1
M  END
> <Name>
Molecule3945

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3993

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1555

> <KregionPAH_Count>
0

> <Molecular_Weight>
351.44055

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3948
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    9.5358   -0.7380    0.0000 O   0  5  0
    9.0458   -1.8334    0.0000 N   0  3  0
    9.7497   -2.8052    0.0000 O   0  0  0
    7.5554   -1.9869    0.0000 C   0  0  0
    6.5517   -0.8722    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    5.3382   -2.9741    0.0000 C   0  0  0
    6.8054   -3.2859    0.0000 S   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    3.8969    0.4545    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  4  8  1
  6  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3948

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3996

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3368

> <KregionPAH_Count>
0

> <Molecular_Weight>
282.70288

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3949
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    5.3415    1.7397    0.0000 C   0  0  0
    4.5407    0.8460    0.0000 C   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.0464    3.5682    0.0000 N   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 N   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -4.2918   -1.9628    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
 14 15  1
 15 16  2
 16 17  1
  3 17  1
  7 17  2
M  END
> <Name>
Molecule3949

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3997

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2308

> <KregionPAH_Count>
0

> <Molecular_Weight>
227.26511

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3950
  MOLSOFT 08121118112D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 N   0  0  0
    7.7969   -1.5008    0.0000 N   0  0  0
    6.7568   -2.0994    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
    9.0999    1.9500    0.0000 N   0  0  0
   10.3999    0.0000    0.0000 N   0  0  0
   11.6999    0.7500    0.0000 N   0  3  0
   12.7393    0.1503    0.0000 O   0  0  0
   11.6999    1.9500    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  7 10  1
 10 11  2  3
 10 12  1
 12 13  1
 13 14  2
 13 15  1
M  CHG  2  13   1  15  -1
M  END
> <Name>
Molecule3950

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3998

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1870

> <KregionPAH_Count>
0

> <Molecular_Weight>
217.2257

> <N_nitro_Count>
1

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3951
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -9.0967    3.7462    0.0000 N   0  3  0
   -9.0951    4.9462    0.0000 O   0  0  0
  -10.1370    3.1480    0.0000 O   0  5  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 11 14  1
 14 15  2
 14 16  1
  5 17  1
 17 18  2
  2 18  1
M  CHG  2  14   1  16  -1
M  END
> <Name>
Molecule3951

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3999

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
43

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.25728

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3952
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.9000    1.9500    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    2.6000    0.0000    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 P   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    0.2609    1.3502    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 Cl  0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 C   0  0  0
    6.2391   -0.6002    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  4  7  1
  2  8  1
  8  9  1
  8 10  1
  8 11  1
M  END
> <Name>
Molecule3952

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4000

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3926

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.6275

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3953
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6384   -0.9011    0.0000 C   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    2.5984   -2.7004    0.0000 C   0  0  0
    3.6377   -2.1009    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
  5 11  1
 11 12  2
M  END
> <Name>
Molecule3953

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4001

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
605

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.20108

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3955
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.5190    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  3
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    2.4694    2.7388    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
  9 15  1
M  END
> <Name>
Molecule3955

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4003

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1203

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.27166

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3957
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.9000    1.9500    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  2  6  1
  6  7  1
  7  8  1
M  END
> <Name>
Molecule3957

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4005

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
380

> <KregionPAH_Count>
0

> <Molecular_Weight>
119.16222

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3958
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  6  8  1
M  END
> <Name>
Molecule3958

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4006

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2134

> <KregionPAH_Count>
0

> <Molecular_Weight>
112.12652

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3960
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.7889    0.0269    0.0000 S   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
  2 10  1
M  END
> <Name>
Molecule3960

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4008

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4122

> <KregionPAH_Count>
0

> <Molecular_Weight>
150.20094

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3965
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  3  0
    1.3000    1.9500    0.0000 C   0  0  0
    0.2609    1.3502    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
M  CHG  1   2   1
M  END
> <Name>
Molecule3965

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4013

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
976

> <KregionPAH_Count>
0

> <Molecular_Weight>
147.1955

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3966
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -4.9310   -1.6352    0.0000 O   0  5  0
   -3.8950   -2.2406    0.0000 N   0  3  0
   -3.9016   -3.4406    0.0000 O   0  0  0
   -2.5914   -1.4965    0.0000 C   0  0  0
   -2.5914    0.0000    0.0000 C   0  0  0
   -1.2957    0.7482    0.0000 C   0  0  0
   -1.2957    2.2447    0.0000 C   0  0  0
    0.0000    3.0112    0.0000 C   0  0  0
    1.2957    2.2447    0.0000 C   0  0  0
    1.2957    0.7482    0.0000 C   0  0  0
    2.5914    0.0000    0.0000 C   0  0  0
    2.5914   -1.4965    0.0000 C   0  0  0
    1.2957   -2.2629    0.0000 C   0  0  0
    0.0000   -1.4965    0.0000 C   0  0  0
   -1.2957   -2.2629    0.0000 O   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
  4 15  1
 14 16  2
  6 16  1
 10 16  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3966

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4014

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2662

> <KregionPAH_Count>
0

> <Molecular_Weight>
213.18888

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3968
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  7  8  1
  2  8  1
  8  9  2
  6 10  1
M  END
> <Name>
Molecule3968

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4016

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2742

> <KregionPAH_Count>
0

> <Molecular_Weight>
136.14792

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3972
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 S   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
    3.9000    1.9500    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
M  END
> <Name>
Molecule3972

> <AcidHalide_Count>
1

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4020

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
971

> <KregionPAH_Count>
0

> <Molecular_Weight>
124.5892

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3973
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    4.9372   -1.3609    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
M  END
> <Name>
Molecule3973

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4021

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4168

> <KregionPAH_Count>
0

> <Molecular_Weight>
149.2328

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3974
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.1809   -1.0256    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    3.1659    1.0704    0.0000 O   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.0825    2.3453    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.0907   -2.3426    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
  2 12  1
 12 13  2
M  END
> <Name>
Molecule3974

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4022

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2456

> <KregionPAH_Count>
0

> <Molecular_Weight>
178.14154

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3975
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    5.2030   -1.5008    0.0000 C   0  0  0
    6.2431   -2.0994    0.0000 O   0  0  0
    4.1649   -2.1026    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  5  8  1
  8  9  2
  8 10  1
M  END
> <Name>
Molecule3975

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4023

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3746

> <KregionPAH_Count>
0

> <Molecular_Weight>
145.15974

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3976
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  2  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
M  END
> <Name>
Molecule3976

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4024

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2824

> <KregionPAH_Count>
0

> <Molecular_Weight>
173.2542

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3977
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.6772    1.0770    0.0000 O   0  5  0
    4.0872    0.0320    0.0000 N   0  3  0
    4.6976   -1.0012    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0
   -6.2216    1.4644    0.0000 C   0  0  0
   -7.2559    0.8558    0.0000 Cl  0  0  0
   -3.6376    2.9873    0.0000 C   0  0  0
   -4.9448    3.7247    0.0000 C   0  0  0
   -4.9575    4.9246    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
  4 12  2
  8 13  1
 13 14  1
 14 15  1
 15 16  1
 13 17  1
 17 18  1
 18 19  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3977

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4025

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
922

> <KregionPAH_Count>
0

> <Molecular_Weight>
303.14127

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
2

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3978
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.8024   -2.6887    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 N   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 N   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    9.0939    0.7637    0.0000 C   0  0  0
   10.3903    1.5181    0.0000 C   0  0  0
   11.6919    0.7726    0.0000 C   0  0  0
   12.7291    1.3762    0.0000 C   0  0  0
   11.6971   -0.7274    0.0000 C   0  0  0
   10.4007   -1.4818    0.0000 C   0  0  0
   10.4049   -2.6818    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
  7 13  1
 13 14  1
  2 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 18 20  1
 20 21  2
 15 21  1
 21 22  1
M  END
> <Name>
Molecule3978

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4026

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4074

> <KregionPAH_Count>
0

> <Molecular_Weight>
293.40601

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3979
  MOLSOFT 08121118112D

 41 45  0  0  0  0  0  0  0  0999 V2000
    5.8191   -1.7548    0.0000 C   0  0  0
    5.8254   -0.5548    0.0000 C   0  0  0
    4.5671    0.2243    0.0000 C   0  0  3
    4.5439    1.4241    0.0000 O   0  0  0
    4.5671   -1.2660    0.0000 C   0  0  0
    3.2691   -2.0191    0.0000 C   0  0  3
    3.2722   -3.5199    0.0000 O   0  0  0
    4.5730   -4.2685    0.0000 C   0  0  3
    4.5783   -5.7685    0.0000 C   0  0  0
    5.8799   -6.5140    0.0000 C   0  0  3
    7.1763   -5.7595    0.0000 C   0  0  3
    8.2176   -6.3559    0.0000 O   0  0  0
    7.1711   -4.2595    0.0000 C   0  0  3
    8.2083   -3.6559    0.0000 C   0  0  0
    5.8695   -3.5140    0.0000 O   0  0  0
    5.8820   -8.0148    0.0000 N   0  0  0
    4.8440   -8.6169    0.0000 C   0  0  0
    6.9222   -8.6130    0.0000 C   0  0  0
    1.9711   -1.2660    0.0000 C   0  0  0
    0.6891   -2.0191    0.0000 C   0  0  0
    0.6923   -3.2191    0.0000 O   0  0  0
   -0.6089   -1.2660    0.0000 C   0  0  0
   -1.9070   -2.0191    0.0000 C   0  0  0
   -1.9070   -3.2191    0.0000 O   0  0  0
   -3.2050   -1.2660    0.0000 C   0  0  0
   -4.5030   -2.0191    0.0000 C   0  0  0
   -4.5030   -3.2191    0.0000 O   0  0  0
   -5.8010   -1.2660    0.0000 C   0  0  0
   -5.8010    0.2243    0.0000 C   0  0  0
   -4.5030    0.9935    0.0000 C   0  0  0
   -3.2050    0.2243    0.0000 C   0  0  0
   -1.9070    0.9935    0.0000 C   0  0  0
   -1.9070    2.1935    0.0000 O   0  0  0
   -0.6089    0.2243    0.0000 C   0  0  0
    0.6891    0.9935    0.0000 C   0  0  0
    1.9711    0.2243    0.0000 C   0  0  0
    3.2691    0.9935    0.0000 C   0  0  3
    3.2660    2.4940    0.0000 C   0  0  0
    4.3042    3.0958    0.0000 O   0  0  0
    1.9652    3.2426    0.0000 O   0  0  0
    1.9627    4.4426    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  6  5  1
  6  7  1
  8  7  1
  8  9  1
 10  9  1
 10 11  1
 11 12  1
 11 13  1
 13 14  1
 13 15  1
  8 15  1
 10 16  1
 16 17  1
 16 18  1
  6 19  1
 19 20  2
 20 21  1
 20 22  1
 22 23  1
 23 24  2
 23 25  1
 25 26  2
 26 27  1
 26 28  1
 28 29  2
 29 30  1
 30 31  2
 25 31  1
 31 32  1
 32 33  2
 32 34  1
 22 34  2
 34 35  1
 35 36  2
 19 36  1
 37 36  1
  3 37  1
 37 38  1
 38 39  2
 38 40  1
 40 41  1
M  END
> <Name>
Molecule3979

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4027

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2574

> <KregionPAH_Count>
0

> <Molecular_Weight>
569.5996

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3982
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
    7.7999   -1.2000    0.0000 C   0  0  0
    3.9031    2.2508    0.0000 N   0  0  0
    4.9431    2.8494    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
  5 11  1
 11 12  2
M  END
> <Name>
Molecule3982

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4030

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2104

> <KregionPAH_Count>
0

> <Molecular_Weight>
174.1546

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3983
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.2387    0.8917    0.0000 O   0  0  0
   -5.2024    2.6932    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  2
 10 11  1
 11 12  2
 11 13  1
  9 14  1
M  END
> <Name>
Molecule3983

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4031

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1349

> <KregionPAH_Count>
0

> <Molecular_Weight>
257.08065

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3986
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  2
  5 11  1
M  END
> <Name>
Molecule3986

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4034

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
116

> <KregionPAH_Count>
0

> <Molecular_Weight>
150.1745

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3987
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.0890   -4.7091    0.0000 C   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    1.4057   -5.9280    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 O   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
  6 10  2
M  END
> <Name>
Molecule3987

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4035

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1681

> <KregionPAH_Count>
0

> <Molecular_Weight>
140.13662

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3988
  MOLSOFT 08121118112D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.9397   -5.8525    0.0000 C   0  0  0
    3.9005   -5.2525    0.0000 C   0  0  0
    2.8614   -5.8528    0.0000 C   0  0  0
    3.9006   -6.4525    0.0000 C   0  0  0
    3.8995   -3.7516    0.0000 O   0  0  0
    2.5997   -3.0012    0.0000 O   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    3.6378   -0.9001    0.0000 C   0  0  0
    3.6383   -2.0999    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988   -1.5004    0.0000 C   0  0  0
   -2.5984   -2.7004    0.0000 C   0  0  0
   -3.6377   -2.1009    0.0000 C   0  0  0
   -3.8990   -0.7508    0.0000 O   0  0  0
   -5.1988   -1.5013    0.0000 O   0  0  0
   -6.4990   -0.7517    0.0000 C   0  0  0
   -7.5382   -1.3517    0.0000 C   0  0  0
   -6.4994    0.4483    0.0000 C   0  0  0
   -7.5383   -0.1518    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  1
  7  8  1
  7  9  1
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 14 16  1
 16 17  1
 16 18  1
 16 19  1
 19 20  1
 20 21  1
 21 22  1
 21 23  1
 21 24  1
M  END
> <Name>
Molecule3988

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4036

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2374

> <KregionPAH_Count>
0

> <Molecular_Weight>
338.48155

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3989
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6390   -3.6012    0.0000 C   0  0  0
    2.5997   -3.0012    0.0000 N   0  0  0
    2.5988   -1.5004    0.0000 S   0  0  0
    3.6378   -0.9001    0.0000 O   0  0  0
    3.6383   -2.0999    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  2
  3  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
  6 12  1
M  END
> <Name>
Molecule3989

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4037

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2624

> <KregionPAH_Count>
0

> <Molecular_Weight>
186.23149

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3990
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -3.7316    2.3699    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -1.0666   -3.0480    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 N   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 12 17  1
 17 18  2
  9 18  1
 18 19  1
 19 20  2
  2 20  1
  6 20  1
M  END
> <Name>
Molecule3990

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4038

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2962

> <KregionPAH_Count>
0

> <Molecular_Weight>
257.3291

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3991
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
M  END
> <Name>
Molecule3991

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4039

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2069

> <KregionPAH_Count>
0

> <Molecular_Weight>
121.17964

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3993
  MOLSOFT 08121118112D

 20 24  0  0  0  0  0  0  0  0999 V2000
   -6.7243   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  3 16  1
 16 17  1
 17 18  2
  1 18  1
 15 19  1
  5 19  1
 19 20  2
  8 20  1
 12 20  1
M  END
> <Name>
Molecule3993

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4041

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1433

> <KregionPAH_Count>
1

> <Molecular_Weight>
254.32516

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3997
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -2.5978    2.7002    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
 15 16  2
 15 17  1
  6 17  1
 17 18  2
  2 18  1
 18 19  1
M  END
> <Name>
Molecule3997

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4045

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
726

> <KregionPAH_Count>
0

> <Molecular_Weight>
256.21032

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3999
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -5.2030    4.9560    0.0000 Cl  0  0  0
   -5.2049    3.7560    0.0000 C   0  0  0
   -3.9067    3.0027    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 N   0  0  0
   -5.2118    0.7566    0.0000 C   0  0  0
   -6.5090    1.5113    0.0000 C   0  0  0
   -7.5506    0.9154    0.0000 Cl  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  4  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 11 16  1
 16 17  2
  8 17  1
M  END
> <Name>
Molecule3999

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4047

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2331

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.1816

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
2

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4001
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -2.3440   -4.3479    0.0000 O   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -4.9374    0.1440    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  2
  5 11  1
 11 12  2
 12 13  2
M  END
> <Name>
Molecule4001

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4049

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
487

> <KregionPAH_Count>
0

> <Molecular_Weight>
174.15614

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4002
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394   -0.5997    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  3
M  END
> <Name>
Molecule4002

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4050

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3881

> <KregionPAH_Count>
0

> <Molecular_Weight>
87.50768

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4003
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -4.9984   -2.5577    0.0000 C   0  0  0
   -4.9998   -1.3577    0.0000 O   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 N   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    2.4694   -2.5190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 11 13  1
  7 13  2
 13 14  1
 14 15  1
  6 15  1
 15 16  2
  3 16  1
M  END
> <Name>
Molecule4003

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4051

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3452

> <KregionPAH_Count>
0

> <Molecular_Weight>
214.26305

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4004
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0
   -3.8933   -3.7570    0.0000 C   0  0  0
   -3.8934   -5.2570    0.0000 C   0  0  0
   -5.1924   -6.0071    0.0000 C   0  0  0
   -6.4914   -5.2571    0.0000 C   0  0  0
   -7.5307   -5.8571    0.0000 N   0  0  0
   -6.4915   -3.7571    0.0000 C   0  0  0
   -5.1925   -3.0071    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
 10 16  1
  7 17  2
  3 17  1
M  END
> <Name>
Molecule4004

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4052

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2989

> <KregionPAH_Count>
0

> <Molecular_Weight>
225.2857

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4006
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.0907   -2.3426    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    3.7889    0.0269    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -3.3560    1.3452    0.0000 Cl  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  2
 10 11  1
 11 12  2
  2 12  1
  6 12  1
M  END
> <Name>
Molecule4006

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4054

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2754

> <KregionPAH_Count>
0

> <Molecular_Weight>
181.62222

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4010
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 N   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
M  END
> <Name>
Molecule4010

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4058

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4265

> <KregionPAH_Count>
0

> <Molecular_Weight>
146.14604

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4011
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 Cl  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6031   -1.5008    0.0000 C   0  0  0
    3.6432   -2.0994    0.0000 Cl  0  0  0
    1.5649   -2.1026    0.0000 Cl  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  5  7  1
  4  8  1
  8  9  2
M  END
> <Name>
Molecule4011

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4059

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1667

> <KregionPAH_Count>
0

> <Molecular_Weight>
207.87008

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4012
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -5.9662    3.1317    0.0000 C   0  0  0
   -4.9300    3.7369    0.0000 C   0  0  0
   -4.9364    4.9369    0.0000 O   0  0  0
   -3.6267    2.9927    0.0000 O   0  0  0
   -3.6187    1.4919    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  1
  9 13  1
 13 14  2
  6 14  1
M  END
> <Name>
Molecule4012

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4060

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2849

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.184

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4013
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9031    2.2508    0.0000 C   0  0  0
    4.9431    2.8494    0.0000 Cl  0  0  0
    2.8649    2.8526    0.0000 Cl  0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  1
  5  9  1
  9 10  2
  9 11  1
  4 12  1
M  END
> <Name>
Molecule4013

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4061

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
785

> <KregionPAH_Count>
0

> <Molecular_Weight>
233.43392

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
5

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4014
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -5.1933    2.7032    0.0000 O   0  0  0
   -5.1950    1.5032    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 10 16  1
 16 17  1
 17 18  2
 17 19  1
  7 19  1
 19 20  2
  3 20  1
M  END
> <Name>
Molecule4014

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4062

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2446

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.2369

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4015
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
   -3.3560    1.3452    0.0000 N   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 S   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  5  9  1
  9 10  2
  2 10  1
M  END
> <Name>
Molecule4015

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4063

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
623

> <KregionPAH_Count>
0

> <Molecular_Weight>
150.20093

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4016
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.9991    2.7132    0.0000 N   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -3.6168   -1.4950    0.0000 C   0  0  0
   -3.6203   -2.9951    0.0000 C   0  0  0
   -4.9210   -3.7422    0.0000 C   0  0  0
   -6.2184   -2.9893    0.0000 C   0  0  0
   -6.2150   -1.4893    0.0000 C   0  0  0
   -4.9143   -0.7422    0.0000 C   0  0  0
   -7.5214   -3.7341    0.0000 N   0  3  0
   -8.5584   -3.1303    0.0000 O   0  0  0
   -7.5262   -4.9341    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  2 10  2
  6 10  1
  4 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 14 17  1
 17 18  2
 17 19  1
M  CHG  2  17   1  19  -1
M  END
> <Name>
Molecule4016

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4064

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1705

> <KregionPAH_Count>
0

> <Molecular_Weight>
256.22022

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4017
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.7889    0.0269    0.0000 S   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 S   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
  2 10  1
M  END
> <Name>
Molecule4017

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4065

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4052

> <KregionPAH_Count>
0

> <Molecular_Weight>
167.2513

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4019
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  3  0
   -3.8969   -0.4545    0.0000 O   0  5  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -9.0967    3.7462    0.0000 O   0  0  0
   -9.0951    4.9462    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 15 18  1
 18 19  2
 12 19  1
M  CHG  2  10   1  11  -1
M  END
> <Name>
Molecule4019

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4067

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3134

> <KregionPAH_Count>
0

> <Molecular_Weight>
258.27256

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4020
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 P   0  0  0
    1.5548   -3.6021    0.0000 S   0  0  0
    2.5903   -4.5339    0.0000 O   0  0  0
    1.5495   -5.1312    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 N   0  3  0
   -2.5956    2.7031    0.0000 O   0  0  0
   -3.6375    0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  3  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 12 14  2
  8 14  1
 11 15  1
 15 16  2
 15 17  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule4020

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4068

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3594

> <KregionPAH_Count>
0

> <Molecular_Weight>
277.23404

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4021
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 10 12  1
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule4021

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4069

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3364

> <KregionPAH_Count>
0

> <Molecular_Weight>
167.16196

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4024
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    5.1877   -7.2109    0.0000 Cl  0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    5.1959   -3.0115    0.0000 N   0  0  0
    6.2333   -3.6148    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  4  7  1
  7  8  2
  7  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 10 15  1
M  END
> <Name>
Molecule4024

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4072

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2238

> <KregionPAH_Count>
0

> <Molecular_Weight>
233.69524

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4025
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -6.4994   -0.4568    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
M  END
> <Name>
Molecule4025

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4073

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2191

> <KregionPAH_Count>
0

> <Molecular_Weight>
239.31558

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4026
  MOLSOFT 08121118112D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -0.1363    3.9856    0.0000 O   0  5  0
    0.9472    3.4697    0.0000 N   0  3  0
    1.9355    4.1504    0.0000 O   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
   -2.8193   -4.7195    0.0000 N   0  3  0
   -3.8643   -5.3094    0.0000 O   0  0  0
   -1.7861   -5.3299    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  4 21  1
 21 22  1
  7 22  1
 22 23  2
 10 23  1
 18 23  1
 11 24  1
 24 25  2
 24 26  1
M  CHG  4   1  -1   2   1  24   1  26  -1
M  END
> <Name>
Molecule4026

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4074

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3451

> <KregionPAH_Count>
0

> <Molecular_Weight>
342.30439

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule4027
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -6.2352    0.9050    0.0000 O   0  5  0
   -5.1950    1.5032    0.0000 N   0  3  0
   -5.1933    2.7032    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
    5.1950    1.5032    0.0000 N   0  3  0
    5.1933    2.7032    0.0000 O   0  0  0
    6.2352    0.9050    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
 15 16  1
  7 16  1
 16 17  2
  4 17  1
 12 18  1
 18 19  2
 18 20  1
M  CHG  4   1  -1   2   1  18   1  20  -1
M  END
> <Name>
Molecule4027

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4075

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1690

> <KregionPAH_Count>
0

> <Molecular_Weight>
274.18583

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule4028
  MOLSOFT 08121118112D

 23 28  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    1.2963    2.2453    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -5.0114    1.7529    0.0000 C   0  0  0
   -6.5579    1.8236    0.0000 C   0  0  0
   -7.3081    3.1225    0.0000 C   0  0  0
   -6.5583    4.4217    0.0000 C   0  0  0
   -5.0116    4.4923    0.0000 C   0  0  0
   -4.1299    5.7059    0.0000 C   0  0  0
   -2.6381    5.5491    0.0000 C   0  0  0
   -2.0280    4.1788    0.0000 C   0  0  0
   -2.9095    2.9665    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -4.4013    3.1233    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  1
  6 20  1
 10 20  2
 19 21  2
 11 21  1
 15 21  1
 22  7  1
  2 22  1
 22 23  1
M  END
> <Name>
Molecule4028

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4076

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1233

> <KregionPAH_Count>
0

> <Molecular_Weight>
302.32335

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4029
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -6.2395    3.5946    0.0000 N   0  0  0
   -3.9014    3.7484    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -1.5630    3.6021    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
  5  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
  9 15  1
 15 16  1
M  END
> <Name>
Molecule4029

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4077

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3010

> <KregionPAH_Count>
0

> <Molecular_Weight>
253.1272

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4030
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.9974    1.4989    0.0000 C   0  0  0
    1.1042    0.3036    0.0000 C   0  0  3
    2.2911    0.9937    0.0000 C   0  0  0
    3.4781    0.3036    0.0000 C   0  0  0
    3.4781   -1.0765    0.0000 C   0  0  0
    2.2911   -1.6838    0.0000 C   0  0  3
    1.7794   -2.7692    0.0000 C   0  0  0
    1.1042   -1.0765    0.0000 C   0  0  3
    0.0000   -1.7666    0.0000 C   0  0  0
   -1.2698   -1.0765    0.0000 C   0  0  0
   -1.2698    0.3036    0.0000 C   0  0  3
   -2.7880   -0.4969    0.0000 C   0  0  0
   -4.1130    1.5458    0.0000 C   0  0  0
   -5.2255    1.9956    0.0000 C   0  0  0
   -2.5672    2.4015    0.0000 C   0  0  3
   -3.6223    2.9731    0.0000 O   0  0  0
   -1.2698    3.0916    0.0000 C   0  0  0
    0.0000    2.4015    0.0000 C   0  0  0
    0.0000    0.9937    0.0000 C   0  0  3
   -2.5672    0.9937    0.0000 C   0  0  0
    3.8707   -1.7523    0.0000 C   0  0  0
    4.4595   -0.7066    0.0000 O   0  0  0
    4.4823   -2.7848    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  2  8  1
  8  9  1
  9 10  1
 11 10  1
 11 12  1
 12 13  1
 13 14  2
 15 13  1
 15 16  1
 15 17  1
 17 18  1
 19 18  1
  2 19  1
 11 19  1
 15 20  1
 11 20  1
  6 21  1
 21 22  2
 21 23  1
M  END
> <Name>
Molecule4030

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4078

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4087

> <KregionPAH_Count>
0

> <Molecular_Weight>
318.4504

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
12

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4031
  MOLSOFT 08121118112D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.8365   -3.7777    0.0000 O   0  0  0
    2.7343   -2.9815    0.0000 C   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  0
    4.9531   -1.9978    0.0000 C   0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0
    4.1955    0.2934    0.0000 O   0  0  0
    2.5987   -1.5004    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -7.7890   -1.5185    0.0000 N   0  0  0
   -9.1436   -0.9043    0.0000 C   0  0  0
   -9.3920    0.2697    0.0000 O   0  0  0
  -10.1416   -2.0240    0.0000 C   0  0  0
   -9.3851   -3.3193    0.0000 C   0  0  0
   -7.9195   -3.0000    0.0000 C   0  0  0
   -7.0189   -3.7931    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  5  7  1
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 16 19  1
 19 20  1
 20 21  2
 20 22  1
 22 23  2
 23 24  1
 19 24  1
 24 25  2
 11 26  1
 26 27  2
  8 27  1
M  END
> <Name>
Molecule4031

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4079

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1276

> <KregionPAH_Count>
0

> <Molecular_Weight>
358.34685

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4032
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    5.1969   -1.5008    0.0000 C   0  0  0
    4.1568   -2.0994    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  5  8  1
  8  9  2
  8 10  1
M  END
> <Name>
Molecule4032

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4080

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
536

> <KregionPAH_Count>
0

> <Molecular_Weight>
144.21143

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4033
  MOLSOFT 08121118112D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -2.5647    7.1603    0.0000 C   0  0  0
   -2.5669    5.9603    0.0000 C   0  0  0
   -1.2693    5.2079    0.0000 C   0  0  0
   -1.2720    3.7079    0.0000 C   0  0  0
   -2.5725    2.9603    0.0000 C   0  0  0
   -2.5721    1.4595    0.0000 O   0  0  0
   -1.2727    0.7085    0.0000 P   0  0  0
   -0.2334    1.3084    0.0000 O   0  0  0
   -1.2724   -0.7923    0.0000 O   0  0  0
    0.0270   -1.5433    0.0000 C   0  0  0
    1.3250   -0.7912    0.0000 C   0  0  0
    2.6252   -1.5391    0.0000 C   0  0  0
    2.6276   -3.0391    0.0000 C   0  0  0
    3.6678   -3.6374    0.0000 C   0  0  0
    1.3298   -3.7912    0.0000 C   0  0  0
    0.0295   -3.0433    0.0000 C   0  0  0
   -1.0087   -3.6450    0.0000 C   0  0  0
   -1.2704    2.2385    0.0000 O   0  0  0
    0.0301    2.9877    0.0000 C   0  0  0
    0.0285    4.4878    0.0000 C   0  0  0
    1.3267    5.2392    0.0000 C   0  0  0
    2.6266    4.4906    0.0000 C   0  0  0
    3.6651    5.0918    0.0000 C   0  0  0
    2.6282    2.9906    0.0000 C   0  0  0
    1.3300    2.2392    0.0000 C   0  0  0
    1.3314    1.0392    0.0000 C   0  0  0
   -3.8701    3.7127    0.0000 C   0  0  0
   -4.9104    3.1146    0.0000 C   0  0  0
   -3.8673    5.2127    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
 10 16  1
 16 17  1
  7 18  1
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 22 24  1
 24 25  2
 19 25  1
 25 26  1
  5 27  1
 27 28  1
 27 29  2
  2 29  1
M  END
> <Name>
Molecule4033

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4081

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1781

> <KregionPAH_Count>
0

> <Molecular_Weight>
410.44254

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4035
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  8 11  1
 11 12  2
  5 12  1
M  END
> <Name>
Molecule4035

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4083

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2864

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.15802

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4036
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.0149   -2.4974    0.0000 C   0  0  0
    4.8152   -2.5250    0.0000 C   0  0  3
    4.2396   -3.5779    0.0000 O   0  0  0
    4.0387   -1.2480    0.0000 C   0  0  3
    4.4028    0.2427    0.0000 C   0  0  3
    5.1654    1.5080    0.0000 S   0  0  0
    4.1948    2.6347    0.0000 C   0  0  0
    2.8254    2.0454    0.0000 C   0  0  0
    2.9467    0.5893    0.0000 N   0  0  0
    2.5654   -0.9014    0.0000 C   0  0  0
    1.5390   -1.5231    0.0000 O   0  0  0
    1.5388    2.8139    0.0000 C   0  0  0
    1.5558    4.0138    0.0000 O   0  0  0
    0.4910    2.2290    0.0000 O   0  0  0
    4.5319    4.0971    0.0000 C   0  0  3
    3.6383    5.2797    0.0000 C   0  0  0
    4.5122    6.4989    0.0000 C   0  0  0
    5.9417    6.0445    0.0000 C   0  0  0
    5.9513    4.5445    0.0000 O   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  5  9  1
  9 10  1
  4 10  1
 10 11  2
  8 12  1
 12 13  2
 12 14  1
 15  7  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 15 19  1
M  END
> <Name>
Molecule4036

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4084

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1368

> <KregionPAH_Count>
0

> <Molecular_Weight>
285.3162

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4041
  MOLSOFT 08121118112D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  3
   -1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.8942   -1.4964    0.0000 C   0  0  0
    3.8963   -2.6964    0.0000 O   0  0  0
    5.1929   -0.7441    0.0000 N   0  0  0
    6.4942   -1.4919    0.0000 C   0  0  3
    7.7928   -0.7396    0.0000 C   0  0  0
    9.0941   -1.4873    0.0000 C   0  0  0
   10.3932   -0.7374    0.0000 C   0  0  0
   11.6923   -1.4873    0.0000 C   0  0  0
   11.6923   -2.9873    0.0000 C   0  0  0
   10.3933   -3.7374    0.0000 C   0  0  0
    9.0942   -2.9874    0.0000 C   0  0  0
    6.4999   -2.9927    0.0000 C   0  0  0
    7.5410   -3.5894    0.0000 O   0  0  0
    5.4627   -3.5963    0.0000 O   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
   -2.6111   -0.7486    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  8 10  1
 11 10  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 11 19  1
 19 20  2
 19 21  1
  7 22  1
 22 23  1
 22 24  2
  4 24  1
 24 25  1
 25 26  2
 25 27  1
  2 27  1
M  END
> <Name>
Molecule4041

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4089

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
104

> <KregionPAH_Count>
0

> <Molecular_Weight>
369.36795

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4042
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.5586   -2.0995    0.0000 O   0  0  0
    2.5986   -1.5008    0.0000 C   0  0  0
    3.6368   -2.1025    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    2.5761    1.5169    0.0000 C   0  0  0
    2.5770    2.7169    0.0000 O   0  0  0
    1.7095    1.0178    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  5  7  1
  7  8  1
  8  9  2
  8 10  1
  5 11  1
 11 12  2
 11 13  1
M  END
> <Name>
Molecule4042

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4090

> <Kazius>
1

> <KaziusExpAmes>
0
0

> <KaziusIndex>
91
2573

> <KregionPAH_Count>
0

> <Molecular_Weight>
192.12352

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4045
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8934   -5.2570    0.0000 C   0  0  0
    5.1924   -6.0070    0.0000 C   0  0  0
    6.4915   -5.2571    0.0000 C   0  0  0
    6.4915   -3.7571    0.0000 C   0  0  0
    5.1925   -3.0070    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  1  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
M  END
> <Name>
Molecule4045

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4093

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2739

> <KregionPAH_Count>
0

> <Molecular_Weight>
184.23708

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4046
  MOLSOFT 08121118112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    5.1877   -7.2109    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0
   -1.5548   -3.6021    0.0000 O   0  0  0
   -3.8933   -3.7570    0.0000 O   0  0  0
   -3.8912   -5.2578    0.0000 C   0  0  3
   -2.5895   -6.0034    0.0000 C   0  0  0
   -2.5843   -7.5034    0.0000 C   0  0  0
   -3.8808   -8.2579    0.0000 C   0  0  0
   -5.1824   -7.5124    0.0000 C   0  0  0
   -5.1876   -6.0124    0.0000 C   0  0  3
   -6.4899   -5.2666    0.0000 N   0  0  0
   -6.6352   -3.7864    0.0000 C   0  0  0
   -8.1040   -3.4820    0.0000 C   0  0  0
   -8.8474   -4.7848    0.0000 C   0  0  0
   -7.8381   -5.8944    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 13 15  1
 16 15  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 21 20  1
 16 21  1
 21 22  1
 22 23  1
 23 24  1
 24 25  1
 25 26  1
 22 26  1
 11 27  2
  7 27  1
M  END
> <Name>
Molecule4046

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4094

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1756

> <KregionPAH_Count>
0

> <Molecular_Weight>
374.51695

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4050
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.4393    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  1
 10 11  2
M  END
> <Name>
Molecule4050

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4098

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1955

> <KregionPAH_Count>
0

> <Molecular_Weight>
156.22214

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4051
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988   -1.5004    0.0000 C   0  0  0
   -3.6384   -0.9011    0.0000 F   0  0  0
   -2.5984   -2.7004    0.0000 F   0  0  0
   -3.6377   -2.1009    0.0000 F   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  6  8  1
  8  9  1
  8 10  1
  8 11  1
M  END
> <Name>
Molecule4051

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4099

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1941

> <KregionPAH_Count>
0

> <Molecular_Weight>
161.12444

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4052
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3064   -4.9494    0.0000 O   0  0  0
   -2.3421   -3.1476    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 N   0  3  0
   -1.0432    3.5993    0.0000 O   0  0  0
    1.0351    3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
  5 13  1
 13 14  2
 13 15  1
M  CHG  2  13   1  15  -1
M  END
> <Name>
Molecule4052

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4100

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2455

> <KregionPAH_Count>
0

> <Molecular_Weight>
210.1867

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4053
  MOLSOFT 08121118112D

 36 40  0  0  0  0  0  0  0  0999 V2000
   -1.5083  -10.2888    0.0000 C   0  0  0
   -1.8661   -9.1434    0.0000 C   0  0  0
   -3.0371   -8.8810    0.0000 C   0  0  0
   -0.8500   -8.0388    0.0000 C   0  0  0
   -1.2977   -6.6063    0.0000 C   0  0  0
   -0.2816   -5.5018    0.0000 C   0  0  0
   -0.7292   -4.0692    0.0000 C   0  0  3
   -1.9001   -3.8069    0.0000 C   0  0  0
    0.2851   -2.9666    0.0000 C   0  0  3
    1.7758   -3.1329    0.0000 C   0  0  0
    2.3947   -1.7666    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    2.5981    1.5000    0.0000 C   0  0  0
    2.5981    3.0000    0.0000 C   0  0  0
    1.2990    3.7500    0.0000 C   0  0  3
    1.2990    5.2500    0.0000 C   0  0  0
    0.0000    6.0000    0.0000 C   0  0  3
   -0.0001    7.2000    0.0000 Br  0  0  0
   -1.2991    5.2500    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  3
   -1.0392    2.4000    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
   -0.9769   -2.1968    0.0000 C   0  0  0
    3.5493    4.2136    0.0000 S   0  0  0
    2.3760    4.4652    0.0000 O   0  0  0
    4.3826    5.0771    0.0000 O   0  0  0
    4.9759    3.7500    0.0000 C   0  0  0
    4.9759    2.2500    0.0000 C   0  0  0
    3.5493    1.7865    0.0000 S   0  0  0
    2.3760    1.5349    0.0000 O   0  0  0
    4.3826    0.9230    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  1
 10 11  1
 12 11  1
 12 13  1
 13 14  1
 14 15  1
 16 15  1
 16 17  1
 18 17  1
 18 19  1
 18 20  1
 20 21  1
 22 21  1
 16 22  1
 22 23  1
 22 24  1
 13 24  1
 24 25  1
 25 26  1
 27 26  1
  9 27  1
 12 27  1
 27 28  1
 15 29  1
 29 30  2
 29 31  2
 29 32  1
 32 33  1
 33 34  1
 15 34  1
 34 35  2
 34 36  2
M  END
> <Name>
Molecule4053

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4101

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2820

> <KregionPAH_Count>
0

> <Molecular_Weight>
605.73096

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
3

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4054
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6390   -3.6012    0.0000 C   0  0  0
    2.5997   -3.0012    0.0000 N   0  0  0
    2.5988   -1.5004    0.0000 S   0  0  0
    3.6378   -0.9001    0.0000 O   0  0  0
    3.6383   -2.0999    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -4.9395    1.3433    0.0000 O   0  0  0
   -3.8969   -0.4545    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  2
  3  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  2
 11 13  1
  9 14  1
 14 15  2
  6 15  1
M  END
> <Name>
Molecule4054

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4102

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
155

> <KregionPAH_Count>
0

> <Molecular_Weight>
228.26817

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4055
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0731  -11.0380    0.0000 C   0  0  0
    1.2331  -11.5426    0.0000 C   0  0  0
    2.5043  -10.6023    0.0000 C   0  0  0
    3.9542  -11.2330    0.0000 N   0  0  0
    5.2260  -10.2921    0.0000 C   0  0  3
    5.1964   -8.7248    0.0000 C   0  0  0
    6.6968   -8.2256    0.0000 C   0  0  3
    7.1712   -6.7192    0.0000 N   0  0  0
    6.1027   -5.5525    0.0000 N   0  3  0
    5.2484   -4.6195    0.0000 N   0  5  0
    7.6351   -9.4983    0.0000 C   0  0  3
    9.2144   -9.4905    0.0000 C   0  0  0
    9.8529  -10.5825    0.0000 O   0  0  0
    6.7147  -10.7839    0.0000 O   0  0  0
    4.1329  -12.8040    0.0000 C   0  0  0
    5.2929  -13.3086    0.0000 O   0  0  0
    2.8617  -13.7443    0.0000 N   0  0  0
    1.4118  -13.1136    0.0000 C   0  0  0
    0.3949  -13.8659    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  5  4  1
  5  6  1
  7  6  1
  7  8  1
  8  9  2
  9 10  2
  7 11  1
 11 12  1
 12 13  1
 11 14  1
  5 14  1
  4 15  1
 15 16  2
 15 17  1
 17 18  1
  2 18  1
 18 19  2
M  CHG  2   9   1  10  -1
M  END
> <Name>
Molecule4055

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4103

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4068

> <KregionPAH_Count>
0

> <Molecular_Weight>
267.24131

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4056
  MOLSOFT 08121118112D

 26 30  0  0  0  0  0  0  0  0999 V2000
    2.9973    3.9844    0.0000 O   0  5  0
    3.6436    2.9734    0.0000 N   0  3  0
    4.8424    3.0280    0.0000 O   0  0  0
    2.9511    1.6395    0.0000 C   0  0  0
    3.8256    0.4372    0.0000 C   0  0  0
    3.0604   -0.8526    0.0000 C   0  0  0
    1.4865   -0.9181    0.0000 C   0  0  0
    0.7214   -2.2079    0.0000 C   0  0  0
    1.4428   -3.5195    0.0000 C   0  0  0
    0.7214   -4.8311    0.0000 C   0  0  0
   -0.7870   -4.7874    0.0000 C   0  0  0
   -1.5302   -3.4758    0.0000 C   0  0  0
   -0.7651   -2.2079    0.0000 C   0  0  0
   -1.5084   -0.8963    0.0000 C   0  0  0
   -2.9074   -0.8526    0.0000 C   0  0  0
   -3.8474    0.4372    0.0000 C   0  0  0
   -2.8418    1.7488    0.0000 C   0  0  0
   -1.5084    1.7051    0.0000 C   0  0  0
   -0.7433    2.9949    0.0000 C   0  0  0
    0.7651    2.9949    0.0000 C   0  0  0
    1.5084    1.6832    0.0000 C   0  0  0
    0.7433    0.3716    0.0000 C   0  0  0
   -0.7433    0.3935    0.0000 C   0  0  0
    3.8511   -2.1286    0.0000 N   0  3  0
    5.0506   -2.0917    0.0000 O   0  0  0
    3.2837   -3.1860    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
  8 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  4 21  1
 21 22  1
  7 22  1
 22 23  2
 14 23  1
 18 23  1
  6 24  1
 24 25  2
 24 26  1
M  CHG  4   1  -1   2   1  24   1  26  -1
M  END
> <Name>
Molecule4056

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4104

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1382

> <KregionPAH_Count>
0

> <Molecular_Weight>
346.33616

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule4058
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.8781   -4.9609    0.0000 C   0  0  0
   -0.1606   -4.3599    0.0000 O   0  0  0
   -0.1600   -2.8600    0.0000 C   0  0  0
    1.0000   -2.1600    0.0000 C   0  0  0
    1.0000   -0.7700    0.0000 C   0  0  3
    2.2300    0.0000    0.0000 C   0  0  3
    2.2300    1.2600    0.0000 C   0  0  0
    1.0000    1.9500    0.0000 C   0  0  0
    1.0000    3.3400    0.0000 C   0  0  0
   -0.1600    4.0000    0.0000 C   0  0  0
   -1.3300    3.2800    0.0000 C   0  0  0
   -2.6667    4.0099    0.0000 O   0  0  0
   -2.6960    5.2095    0.0000 C   0  0  0
   -1.3300    1.9200    0.0000 C   0  0  0
   -2.3826    1.3438    0.0000 O   0  0  0
   -0.1600    1.2400    0.0000 C   0  0  0
   -0.1600   -0.1000    0.0000 C   0  0  3
   -0.2000   -1.7500    0.0000 C   0  0  0
    3.2800   -1.7500    0.0000 C   0  0  0
    3.5000   -0.6500    0.0000 N   0  0  0
    4.6622   -0.3514    0.0000 C   0  0  0
   -1.3300   -0.8200    0.0000 C   0  0  0
   -1.3300   -2.1600    0.0000 C   0  0  0
   -2.4305   -2.6385    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  5  4  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 11 14  1
 14 15  1
 14 16  2
  8 16  1
 17 16  1
  5 17  1
 17 18  1
 18 19  1
 19 20  1
  6 20  1
 20 21  1
 17 22  1
 22 23  1
  3 23  1
 23 24  2
M  END
> <Name>
Molecule4058

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4106

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3447

> <KregionPAH_Count>
0

> <Molecular_Weight>
329.39021

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4059
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    6.7608   -0.6002    0.0000 C   0  0  0
    7.7999   -1.2000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 S   0  0  0
   10.1394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  1
  8 11  1
 11 12  1
M  END
> <Name>
Molecule4059

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4107

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
438

> <KregionPAH_Count>
0

> <Molecular_Weight>
190.26326

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4062
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.1470   -3.3397    0.0000 C   0  0  0
    1.6332   -2.2426    0.0000 C   0  0  0
    2.8264   -2.1154    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -2.3548    0.7651    0.0000 Cl  0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 Cl  0  0  0
    0.0031    2.7742    0.0000 N   0  3  0
    1.0432    3.3727    0.0000 O   0  0  0
   -1.0351    3.3760    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  4  9  2
  9 10  1
  6 11  1
 11 12  2
 11 13  1
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule4062

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4110

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2344

> <KregionPAH_Count>
0

> <Molecular_Weight>
223.99832

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4063
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    5.4070   -7.8892    0.0000 O   0  5  0
    6.1107   -6.9172    0.0000 N   0  3  0
    7.3043   -7.0409    0.0000 O   0  0  0
    5.4984   -5.5497    0.0000 C   0  0  0
    4.0312   -5.2378    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    5.2447   -3.1359    0.0000 C   0  0  0
    6.2484   -4.2507    0.0000 S   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 F   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  4  8  1
  6  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  2
 12 18  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4063

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4112

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3580

> <KregionPAH_Count>
0

> <Molecular_Weight>
266.24828

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4066
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.0907   -2.3426    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    3.7889    0.0269    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
   -3.6202    1.4892    0.0000 C   0  0  0
   -4.6635    2.0821    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
  8 12  1
 12 13  3
M  END
> <Name>
Molecule4066

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4115

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2052

> <KregionPAH_Count>
0

> <Molecular_Weight>
172.18661

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4067
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  3
    4.6369   -6.4681    0.0000 C   0  0  0
    3.1369   -6.4628    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 11  2  1
 11 12  1
 12 13  1
 11 13  1
M  END
> <Name>
Molecule4067

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4116

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2926

> <KregionPAH_Count>
0

> <Molecular_Weight>
177.19984

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4070
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  2
  5 11  1
M  END
> <Name>
Molecule4070

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4119

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3805

> <KregionPAH_Count>
0

> <Molecular_Weight>
170.59298

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4071
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  2
  4 10  1
M  END
> <Name>
Molecule4071

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4120

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3533

> <KregionPAH_Count>
0

> <Molecular_Weight>
137.17904

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4072
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    0.0037    2.7002    0.0000 N   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 10 15  1
M  END
> <Name>
Molecule4072

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4121

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1029

> <KregionPAH_Count>
0

> <Molecular_Weight>
193.24384

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4074
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.6003   -1.4978    0.0000 C   0  0  0
   -3.6387   -0.8963    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  7 10  2
  3 10  1
 10 11  1
M  END
> <Name>
Molecule4074

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4123

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2557

> <KregionPAH_Count>
0

> <Molecular_Weight>
149.2328

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4075
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.9091   -1.5019    0.0000 N   0  3  0
   -3.9072   -2.7019    0.0000 O   0  0  0
   -4.9494   -0.9039    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
  2 11  1
 11 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule4075

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4124

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2905

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.19466

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4077
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -1.2202   -3.2068    0.0000 C   0  0  0
   -2.1900   -2.5000    0.0000 C   0  0  3
   -3.5262   -3.2885    0.0000 C   0  0  0
   -4.3664   -2.7462    0.0000 O   0  0  0
   -3.5200   -1.7500    0.0000 C   0  0  3
   -4.3902   -2.2427    0.0000 O   0  0  0
   -3.5200   -0.2200    0.0000 C   0  0  0
   -2.1900    0.5600    0.0000 C   0  0  0
   -0.8700   -0.2200    0.0000 C   0  0  3
   -0.8450    0.9797    0.0000 C   0  0  0
   -0.8700   -1.7500    0.0000 C   0  0  3
    0.4500   -2.5000    0.0000 C   0  0  0
    1.7600   -1.7500    0.0000 C   0  0  0
    1.7600   -0.2200    0.0000 C   0  0  3
    2.8200    0.6400    0.0000 C   0  0  0
    2.8200    1.8700    0.0000 C   0  0  3
    0.8600    1.8700    0.0000 C   0  0  0
    0.4500    0.5600    0.0000 C   0  0  3
   -0.5300    2.0000    0.0000 C   0  0  0
    0.3900    2.9800    0.0000 C   0  0  0
    2.8200    2.9800    0.0000 C   0  0  3
    3.9922    2.7233    0.0000 O   0  0  0
    2.4237    4.4540    0.0000 C   0  0  0
    1.2584    4.7401    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  2  5  1
  5  6  1
  5  7  1
  7  8  1
  9  8  1
  9 10  1
  9 11  1
  2 11  1
 11 12  1
 12 13  1
 14 13  1
 14 15  1
 16 15  1
 16 17  1
 18 17  1
  9 18  1
 14 18  1
 18 19  1
 19 20  1
 21 20  1
 16 21  1
 21 22  1
 21 23  1
 23 24  1
M  END
> <Name>
Molecule4077

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4126

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4079

> <KregionPAH_Count>
0

> <Molecular_Weight>
338.48156

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
9

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4079
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 Cl  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Cl  0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
M  END
> <Name>
Molecule4079

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4128

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2881

> <KregionPAH_Count>
0

> <Molecular_Weight>
112.98574

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4080
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.0503   -1.7946    0.0000 O   0  0  0
    0.5056   -0.7254    0.0000 C   0  0  0
    1.1594    0.2808    0.0000 O   0  0  0
   -0.9697   -0.6586    0.0000 C   0  0  3
   -1.6649    0.5123    0.0000 C   0  0  3
   -0.3724    1.2693    0.0000 C   0  0  0
    0.6711    0.6769    0.0000 O   0  0  0
   -0.3808    2.4693    0.0000 O   0  0  0
   -2.8541    1.3356    0.0000 C   0  0  3
   -3.8970    1.9292    0.0000 Cl  0  0  0
   -4.2811    0.4574    0.0000 C   0  0  0
   -3.6957   -0.6586    0.0000 C   0  0  0
   -4.5598   -1.4913    0.0000 Cl  0  0  0
   -2.4150    0.0183    0.0000 C   0  0  3
   -2.4150   -1.1817    0.0000 Cl  0  0  0
   -2.5980    2.8358    0.0000 C   0  0  0
   -1.5698    3.4546    0.0000 Cl  0  0  0
   -3.6260    3.4547    0.0000 Cl  0  0  0
   -5.4811    0.4574    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  4  2  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  5  9  1
  9 10  1
  9 11  1
 11 12  2
 12 13  1
 14 12  1
  4 14  1
 14 15  1
 14 16  1
  9 16  1
 16 17  1
 16 18  1
 11 19  1
M  END
> <Name>
Molecule4080

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4129

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4039

> <KregionPAH_Count>
0

> <Molecular_Weight>
388.84366

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
15

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4083
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Br  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394   -0.5997    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  3
M  END
> <Name>
Molecule4083

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4132

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2631

> <KregionPAH_Count>
0

> <Molecular_Weight>
119.94797

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4087
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -5.9406   -0.4182    0.0000 C   0  0  0
   -4.6420   -1.1706    0.0000 C   0  0  0
   -3.3407   -0.4229    0.0000 O   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
   -7.2420   -1.1658    0.0000 O   0  0  0
   -8.5406   -0.4135    0.0000 C   0  0  0
   -9.8420   -1.1611    0.0000 C   0  0  3
  -11.2628   -1.1154    0.0000 C   0  0  0
  -10.5128   -2.4144    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  5  7  1
  1  8  1
  8  9  1
 10  9  1
 10 11  1
 11 12  1
 10 12  1
M  END
> <Name>
Molecule4087

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4136

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
253

> <KregionPAH_Count>
0

> <Molecular_Weight>
174.19436

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
2

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4088
  MOLSOFT 08121118112D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    3.8911    1.5017    0.0000 N   0  0  0
    3.8890    3.0026    0.0000 N   0  0  0
    5.1872    3.7556    0.0000 C   0  0  0
    5.1872    5.2557    0.0000 C   0  0  0
    6.4863    6.0057    0.0000 C   0  0  0
    7.7853    5.2557    0.0000 C   0  0  0
    7.7853    3.7557    0.0000 C   0  0  0
    6.4863    3.0057    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    3.8926   -1.4991    0.0000 S   0  0  0
    3.8934   -2.6991    0.0000 O   0  0  0
    4.9317   -0.8987    0.0000 O   0  0  0
    4.9322   -2.0986    0.0000 O   0  0  0
   -3.9106   -1.4992    0.0000 S   0  0  0
   -4.9503   -0.9000    0.0000 O   0  0  0
   -3.9101   -2.6992    0.0000 O   0  0  0
   -4.9495   -2.0999    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
  9 18  1
 18 19  1
 18 20  2
  2 20  1
  6 20  1
  8 21  1
 21 22  2
 21 23  2
 21 24  1
  4 25  1
 25 26  2
 25 27  2
 25 28  1
M  END
> <Name>
Molecule4088

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4137

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4009

> <KregionPAH_Count>
0

> <Molecular_Weight>
423.42031

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4089
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
  7 15  1
 15 16  2
  4 16  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4089

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4138

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2118

> <KregionPAH_Count>
0

> <Molecular_Weight>
214.22

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4090
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -6.2586    0.1953    0.0000 O   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
   -4.5563    2.3639    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  9 18  1
 13 18  1
  6 19  1
  2 19  1
 19 20  2
M  END
> <Name>
Molecule4090

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4139

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3210

> <KregionPAH_Count>
0

> <Molecular_Weight>
258.27079

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4091
  MOLSOFT 08121118112D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -6.3062    0.5881    0.0000 C   0  0  0
   -6.3023   -0.6119    0.0000 C   0  0  0
   -7.3397   -1.2150    0.0000 O   0  0  0
   -4.9998   -1.3577    0.0000 N   0  0  0
   -4.9980   -2.8585    0.0000 O   0  0  0
   -6.2964   -3.6113    0.0000 C   0  0  0
   -7.3365   -3.0129    0.0000 O   0  0  0
   -6.2946   -5.1121    0.0000 C   0  0  0
   -7.5912   -5.8664    0.0000 C   0  0  0
   -7.5863   -7.3664    0.0000 C   0  0  0
   -6.2848   -8.1122    0.0000 C   0  0  0
   -4.9882   -7.3580    0.0000 C   0  0  0
   -4.9931   -5.8580    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
  4 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  1
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 17 25  1
 20 25  1
 18 26  2
 14 26  1
M  END
> <Name>
Molecule4091

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4140

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3660

> <KregionPAH_Count>
0

> <Molecular_Weight>
343.37528

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4092
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.7876   -1.5212    0.0000 C   0  0  0
   -7.7802   -3.0220    0.0000 C   0  0  0
   -9.0758   -3.7796    0.0000 C   0  0  0
   -9.0700   -4.9795    0.0000 O   0  0  0
  -10.1182   -3.1850    0.0000 O   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  3  8  1
  6  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 16 17  1
 17 18  2
 17 19  1
 14 20  1
 20 21  2
 11 21  1
M  END
> <Name>
Molecule4092

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4141

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2187

> <KregionPAH_Count>
0

> <Molecular_Weight>
289.36942

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4094
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  5  7  1
  7  8  1
M  END
> <Name>
Molecule4094

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4143

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1163

> <KregionPAH_Count>
0

> <Molecular_Weight>
114.14239

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4095
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 S   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
M  END
> <Name>
Molecule4095

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4144

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2570

> <KregionPAH_Count>
0

> <Molecular_Weight>
159.07731

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
2

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4096
  MOLSOFT 08121118112D

 29 32  0  0  0  0  0  0  0  0999 V2000
   14.8097    1.8650    0.0000 C   0  0  0
   15.9584    1.8670    0.0000 S   0  0  0
   16.5305    2.8630    0.0000 O   0  0  0
   15.3821    2.8606    0.0000 O   0  0  0
   16.6785    0.6241    0.0000 N   0  0  0
   15.9629   -0.6215    0.0000 C   0  0  0
   16.6809   -1.8648    0.0000 C   0  0  0
   15.9632   -3.1082    0.0000 C   0  0  0
   14.5274   -3.1084    0.0000 C   0  0  0
   13.8068   -4.3512    0.0000 N   0  0  0
   12.3703   -4.3493    0.0000 C   0  0  0
   11.6408   -5.5858    0.0000 C   0  0  0
   12.3472   -6.8357    0.0000 C   0  0  0
   11.6177   -8.0723    0.0000 C   0  0  0
   10.1818   -8.0589    0.0000 C   0  0  0
    9.4755   -6.8089    0.0000 C   0  0  0
   10.2050   -5.5724    0.0000 C   0  0  0
    9.4986   -4.3226    0.0000 N   0  0  0
   10.2280   -3.1036    0.0000 C   0  0  0
    9.5218   -1.8362    0.0000 C   0  0  0
   10.2512   -0.5996    0.0000 C   0  0  0
   11.6871   -0.6129    0.0000 C   0  0  0
   12.3935   -1.8629    0.0000 C   0  0  0
   11.6638   -3.1169    0.0000 C   0  0  0
   13.8095   -1.8651    0.0000 C   0  0  0
   14.5272   -0.6217    0.0000 C   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 12 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 11 24  1
 19 24  1
  9 25  1
 25 26  2
  6 26  1
 22 28  1
 27 28  2
 27 29  2
M  CHG  2  27   1  29  -1
M  END
> <Name>
Molecule4096

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
1

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4145

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2561

> <KregionPAH_Count>
0

> <Molecular_Weight>
404.44504

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4097
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -6.2404    5.8591    0.0000 C   0  0  0
   -5.2025    5.2568    0.0000 C   0  0  0
   -5.2049    3.7560    0.0000 O   0  0  0
   -3.9067    3.0027    0.0000 P   0  0  0
   -2.8664    3.6008    0.0000 S   0  0  0
   -3.9017    4.5327    0.0000 O   0  0  0
   -2.6000    5.2796    0.0000 C   0  0  0
   -2.5960    6.4796    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 13 18  1
 18 19  2
 10 19  1
M  END
> <Name>
Molecule4097

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4146

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
153

> <KregionPAH_Count>
0

> <Molecular_Weight>
298.29786

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4100
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -6.4965    5.2441    0.0000 N   0  3  0
   -5.4564    5.8426    0.0000 O   0  0  0
   -7.5347    5.8458    0.0000 O   0  5  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 14 16  1
 16 17  2
 16 18  1
  7 19  1
 19 20  2
  4 20  1
M  CHG  4   1  -1   2   1  16   1  18  -1
M  END
> <Name>
Molecule4100

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4149

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1535

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.2402

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule4102
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  6 11  1
 11 12  2
  2 12  1
M  END
> <Name>
Molecule4102

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4151

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2254

> <KregionPAH_Count>
0

> <Molecular_Weight>
160.16932

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4103
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  2 10  1
 10 11  2
M  END
> <Name>
Molecule4103

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4152

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3287

> <KregionPAH_Count>
0

> <Molecular_Weight>
146.1858

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4104
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -1.4828   -3.8434    0.0000 C   0  0  0
   -1.4860   -2.6434    0.0000 C   0  0  0
   -2.7999   -1.8770    0.0000 C   0  0  0
   -2.7999   -0.3598    0.0000 C   0  0  0
   -3.8948    0.6257    0.0000 N   0  0  0
   -3.2691    1.9709    0.0000 C   0  0  0
   -3.8550    3.0181    0.0000 C   0  0  0
   -1.7832    1.7988    0.0000 N   0  0  0
   -1.4860    0.3910    0.0000 C   0  0  0
   -0.1877   -0.3598    0.0000 C   0  0  0
   -0.1877   -1.8770    0.0000 C   0  0  0
    1.0949   -2.6434    0.0000 C   0  0  0
    2.4088   -1.8770    0.0000 C   0  0  0
    2.4088   -0.3598    0.0000 C   0  0  0
    3.7071    0.3910    0.0000 C   0  0  0
    3.7071    1.8770    0.0000 C   0  0  0
    2.3775    2.6434    0.0000 C   0  0  0
    2.3681    3.8434    0.0000 O   0  0  0
    1.0949    1.8770    0.0000 C   0  0  0
    1.0949    0.3910    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  4  9  2
  9 10  1
 10 11  2
  2 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  2
 10 20  1
 14 20  1
M  END
> <Name>
Molecule4104

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4153

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2658

> <KregionPAH_Count>
0

> <Molecular_Weight>
262.30586

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4110
  MOLSOFT 08121118112D

 27 30  0  0  0  0  0  0  0  0999 V2000
    6.9299    9.1484    0.0000 C   0  0  0
    5.8920    8.5461    0.0000 C   0  0  0
    4.8516    9.1441    0.0000 C   0  0  0
    5.8945    7.0453    0.0000 C   0  0  0
    4.5964    6.2919    0.0000 C   0  0  0
    4.5988    4.7911    0.0000 C   0  0  0
    3.3007    4.0378    0.0000 C   0  0  3
    2.2604    4.6358    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    0.8030   -0.3650    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3
   -1.6930    0.8167    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    2.0413    2.9885    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  1
 10 11  1
 12 11  1
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 21 20  1
 21 16  1
 21 22  1
 21 23  1
 13 23  1
 23 24  1
 24 25  1
 26 25  1
  9 26  1
 12 26  1
 26 27  1
M  END
> <Name>
Molecule4110

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4159

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4284

> <KregionPAH_Count>
0

> <Molecular_Weight>
370.65414

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
3

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4111
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.1324    1.5304    0.0000 C   0  0  0
    4.0317    0.7359    0.0000 C   0  0  0
    5.4979    1.0528    0.0000 N   0  0  0
    6.2524   -0.2436    0.0000 N   0  0  0
    7.4462   -0.3649    0.0000 C   0  0  0
    5.2526   -1.3618    0.0000 C   0  0  0
    5.4992   -2.5362    0.0000 N   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 F   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  1
  6  7  1
  6  8  2
  2  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
M  END
> <Name>
Molecule4111

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4160

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3132

> <KregionPAH_Count>
0

> <Molecular_Weight>
233.24158

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4112
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -3.2600   -0.9400    0.0000 C   0  0  0
   -3.2600   -2.2400    0.0000 C   0  0  0
   -1.7800   -2.2400    0.0000 C   0  0  0
   -1.7800   -0.9700    0.0000 C   0  0  0
   -0.3500   -0.9700    0.0000 C   0  0  0
   -0.3500    0.2800    0.0000 C   0  0  0
   -1.8200    0.2700    0.0000 C   0  0  3
   -0.4700    1.0200    0.0000 O   0  0  0
   -1.8300    1.6800    0.0000 C   0  0  3
   -3.2100    1.6800    0.0000 C   0  0  0
   -3.2100    0.3200    0.0000 C   0  0  0
   -4.6800    0.3200    0.0000 C   0  0  0
   -4.6800   -0.9400    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  9  8  1
  7  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
  1 13  1
M  END
> <Name>
Molecule4112

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4161

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2891

> <KregionPAH_Count>
0

> <Molecular_Weight>
178.27072

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4113
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -0.9991   -2.7132    0.0000 N   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 N   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 N   0  3  0
   -3.3560   -1.3452    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  3  7  1
  7  8  2
  8  9  1
  9 10  2
  2 10  1
 10 11  1
M  CHG  2  10   1  11  -1
M  END
> <Name>
Molecule4113

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4162

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4138

> <KregionPAH_Count>
0

> <Molecular_Weight>
151.1261

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4114
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 S   0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0
   -2.5986    0.3004    0.0000 O   0  0  0
   -2.5998    3.0012    0.0000 C   0  0  0
   -3.8993    3.7504    0.0000 C   0  0  0
   -3.9002    5.2504    0.0000 C   0  0  0
   -2.6017    6.0012    0.0000 C   0  0  0
   -2.6024    7.2012    0.0000 N   0  0  0
   -1.3022    5.2521    0.0000 C   0  0  0
   -1.3012    3.7521    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  8 11  1
 11 12  2
 11 13  2
 11 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  2
 14 20  1
M  END
> <Name>
Molecule4114

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4163

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
220

> <KregionPAH_Count>
0

> <Molecular_Weight>
290.33756

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4118
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394   -0.5997    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  3
M  END
> <Name>
Molecule4118

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4167

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1692

> <KregionPAH_Count>
0

> <Molecular_Weight>
67.0892

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4119
  MOLSOFT 08121118112D

  2  1  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
  1  2  1
M  END
> <Name>
Molecule4119

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4168

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4290

> <KregionPAH_Count>
0

> <Molecular_Weight>
31.0571

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4120
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.0330   -4.0684    0.0000 N   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  4 12  1
  7 12  1
M  END
> <Name>
Molecule4120

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4169

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4245

> <KregionPAH_Count>
0

> <Molecular_Weight>
160.21568

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4121
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.7889    0.0269    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    0.9024   -2.0874    0.0000 C   0  0  0
    2.8923   -1.4292    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
  2 10  1
 10 11  1
 10 12  1
M  END
> <Name>
Molecule4121

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4170

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2020

> <KregionPAH_Count>
0

> <Molecular_Weight>
159.22762

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4124
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
    0.3238   -8.2250    0.0000 C   0  0  0
    1.2602   -7.4744    0.0000 C   0  0  0
    1.0337   -5.9908    0.0000 C   0  0  0
    2.2047   -5.0521    0.0000 C   0  0  0
    1.9800   -3.5800    0.0000 N   0  0  0
    2.5400   -2.1300    0.0000 C   0  0  3
    1.0100   -2.3700    0.0000 C   0  0  3
    0.0900   -1.1500    0.0000 C   0  0  0
   -1.4500   -1.4000    0.0000 C   0  0  0
   -2.4300   -0.2100    0.0000 C   0  0  0
   -1.8700    1.2000    0.0000 C   0  0  0
   -0.3200    1.4400    0.0000 C   0  0  0
    0.5700    0.2700    0.0000 C   0  0  0
    2.1200    0.5100    0.0000 C   0  0  0
    2.6800    1.9200    0.0000 C   0  0  0
    4.2100    2.1600    0.0000 C   0  0  0
    5.1800    0.9500    0.0000 C   0  0  0
    4.6300   -0.4300    0.0000 C   0  0  0
    3.1000   -0.6700    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  7  5  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  6 19  1
 14 19  1
M  END
> <Name>
Molecule4124

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4173

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
837

> <KregionPAH_Count>
0

> <Molecular_Weight>
249.35016

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4127
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
  6  7  2
M  END
> <Name>
Molecule4127

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
1

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4176

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4336

> <KregionPAH_Count>
0

> <Molecular_Weight>
103.11975

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4128
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
M  END
> <Name>
Molecule4128

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4177

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3804

> <KregionPAH_Count>
0

> <Molecular_Weight>
163.21632

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4130
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
M  END
> <Name>
Molecule4130

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4179

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2082

> <KregionPAH_Count>
0

> <Molecular_Weight>
162.0166

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4132
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -3.8550    3.0181    0.0000 C   0  0  0
   -3.2691    1.9709    0.0000 C   0  0  0
   -1.7832    1.7988    0.0000 N   0  0  0
   -1.4860    0.3910    0.0000 C   0  0  0
   -2.7999   -0.3598    0.0000 C   0  0  0
   -2.7999   -1.8770    0.0000 C   0  0  0
   -1.4860   -2.6434    0.0000 C   0  0  0
   -0.1877   -1.8770    0.0000 C   0  0  0
    1.0949   -2.6434    0.0000 C   0  0  0
    2.4088   -1.8770    0.0000 C   0  0  0
    2.4088   -0.3598    0.0000 C   0  0  0
    3.7071    0.3910    0.0000 C   0  0  0
    3.7071    1.8770    0.0000 C   0  0  0
    2.3775    2.6434    0.0000 C   0  0  0
    2.3681    3.8434    0.0000 O   0  0  0
    1.0949    1.8770    0.0000 C   0  0  0
    1.0949    0.3910    0.0000 C   0  0  0
   -0.1877   -0.3598    0.0000 C   0  0  0
   -3.8948    0.6257    0.0000 N   0  0  0
   -5.0705    0.3857    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 14 16  2
 16 17  1
 11 17  1
 17 18  2
  4 18  1
  8 18  1
  5 19  1
  2 19  1
 19 20  1
M  END
> <Name>
Molecule4132

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4181

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3858

> <KregionPAH_Count>
1

> <Molecular_Weight>
262.30586

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4134
  MOLSOFT 08121118112D

 28 31  0  0  0  0  0  0  0  0999 V2000
  -11.9584   -4.0743    0.0000 C   0  0  0
  -11.0698   -3.2678    0.0000 C   0  0  0
   -9.6403   -3.7251    0.0000 C   0  0  0
   -8.5289   -2.7165    0.0000 C   0  0  0
   -7.0995   -3.1737    0.0000 C   0  0  0
   -5.9881   -2.1651    0.0000 C   0  0  0
   -6.2426   -0.9924    0.0000 O   0  0  0
   -4.5586   -2.6224    0.0000 O   0  0  0
   -3.4600   -1.6200    0.0000 C   0  0  3
   -3.4600    0.0300    0.0000 C   0  0  0
   -4.4678   -0.6214    0.0000 C   0  0  0
   -3.4587    1.2300    0.0000 C   0  0  0
   -2.2500    0.8100    0.0000 C   0  0  0
   -1.0500    0.0300    0.0000 C   0  0  3
   -1.0500   -1.6200    0.0000 C   0  0  3
   -1.3933   -2.7699    0.0000 O   0  0  0
    0.1400   -2.4000    0.0000 C   0  0  0
    1.3400   -1.6200    0.0000 C   0  0  0
    2.6274   -2.3919    0.0000 C   0  0  0
    2.6074   -3.5917    0.0000 O   0  0  0
    1.3400    0.0300    0.0000 C   0  0  3
    1.3400    1.4800    0.0000 C   0  0  0
    0.1400    0.8100    0.0000 C   0  0  3
    0.1400    2.3700    0.0000 C   0  0  0
   -0.7085    3.2185    0.0000 O   0  0  0
    2.5400    2.3700    0.0000 O   0  0  0
    2.5400    0.8100    0.0000 C   0  0  3
    3.5947    0.2376    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  6  8  1
  9  8  1
  9 10  1
 10 11  1
 10 12  1
 10 13  1
 14 13  1
 14 15  1
  9 15  1
 15 16  1
 15 17  1
 17 18  2
 18 19  1
 19 20  2
 21 18  1
 21 22  1
 23 22  1
 14 23  1
 21 23  1
 23 24  1
 24 25  2
 24 26  1
 27 26  1
 21 27  1
 27 28  1
M  END
> <Name>
Molecule4134

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4183

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3959

> <KregionPAH_Count>
0

> <Molecular_Weight>
390.42693

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4135
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    1.0826    4.4659    0.0000 C   0  0  0
    1.4177    3.3136    0.0000 O   0  0  0
    0.3800    2.2300    0.0000 C   0  0  0
   -1.1000    2.6000    0.0000 C   0  0  0
   -2.1700    1.4900    0.0000 C   0  0  0
   -3.7200    1.5500    0.0000 O   0  0  0
   -4.2600    0.1100    0.0000 C   0  0  3
   -5.5400   -0.7500    0.0000 O   0  0  0
   -5.0900   -2.2300    0.0000 C   0  0  0
   -3.5500   -2.2900    0.0000 C   0  0  0
   -3.0300   -0.8400    0.0000 C   0  0  3
   -1.7500    0.0300    0.0000 C   0  0  0
   -0.2500   -0.3400    0.0000 C   0  0  0
    0.1600   -1.8300    0.0000 O   0  0  0
    1.6600   -2.2000    0.0000 C   0  0  0
    1.9900   -3.3537    0.0000 O   0  0  0
    2.7400   -1.0900    0.0000 C   0  0  0
    2.2900    0.3700    0.0000 C   0  0  0
    3.5900    1.2300    0.0000 C   0  0  0
    4.8000    0.3100    0.0000 C   0  0  0
    4.2800   -1.1300    0.0000 C   0  0  3
    4.9567   -2.1210    0.0000 O   0  0  0
    0.8000    0.7300    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  9 10  2
 11 10  1
  7 11  1
 11 12  1
  5 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 15 17  1
 17 18  2
 18 19  1
 19 20  1
 21 20  1
 21 17  1
 21 22  1
 18 23  1
  3 23  1
 13 23  2
M  END
> <Name>
Molecule4135

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4184

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
213

> <KregionPAH_Count>
0

> <Molecular_Weight>
314.28945

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4138
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    5.4568    2.8494    0.0000 C   0  0  0
    6.4969    2.2508    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 N   0  3  0
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    1.9500    0.0000 O   0  5  0
    7.7999    0.0000    0.0000 N   0  3  0
    8.8394    0.5997    0.0000 O   0  0  0
    7.7999   -1.2000    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  3 10  1
 10 11  2
 10 12  1
M  CHG  4   7   1   9  -1  10   1  12  -1
M  END
> <Name>
Molecule4138

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4187

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2018

> <KregionPAH_Count>
0

> <Molecular_Weight>
179.13136

> <N_nitro_Count>
1

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4140
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
   -0.0031    3.0008    0.0000 N   0  3  0
   -1.0432    3.5993    0.0000 O   0  0  0
    1.0351    3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
  8  9  1
  4 10  1
 10 11  2
 10 12  1
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule4140

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4189

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2068

> <KregionPAH_Count>
0

> <Molecular_Weight>
188.5685

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4141
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 O   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -4.9360   -1.3500    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  1
  9 11  2
 11 12  1
 12 13  1
 12 14  2
  7 14  1
 14 15  1
 15 16  2
 15 17  1
  4 17  2
 17 18  1
 18 19  1
 18 20  2
  2 20  1
 20 21  1
M  END
> <Name>
Molecule4141

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4190

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2622

> <KregionPAH_Count>
0

> <Molecular_Weight>
286.23629

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4142
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -3.7393   -3.0483    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  8 17  1
 12 17  1
  9 18  1
 18 19  2
  2 19  1
  6 19  1
M  END
> <Name>
Molecule4142

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4191

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
917

> <KregionPAH_Count>
1

> <Molecular_Weight>
242.31446

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4143
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
   -1.4997    2.3811    0.0000 C   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  0
    0.8030   -0.3650    0.0000 C   0  0  0
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  4  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 12 17  1
 17 18  2
  2 18  1
  9 18  1
M  END
> <Name>
Molecule4143

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4192

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2726

> <KregionPAH_Count>
0

> <Molecular_Weight>
232.31964

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4144
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    4.9336   -3.1588    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Br  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
M  END
> <Name>
Molecule4144

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4193

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1779

> <KregionPAH_Count>
0

> <Molecular_Weight>
259.09984

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4145
  MOLSOFT 08121118112D

 42 43  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 N   0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0
   -2.3421    3.1476    0.0000 O   0  0  0
   -1.3070    5.2502    0.0000 N   0  0  0
   -2.6078    5.9988    0.0000 C   0  0  0
   -2.6131    7.4988    0.0000 C   0  0  0
   -3.9148    8.2443    0.0000 C   0  0  0
   -5.2112    7.4898    0.0000 C   0  0  0
   -6.5120    8.2384    0.0000 O   0  0  0
   -6.5151    9.7392    0.0000 C   0  0  0
   -7.8159   10.4878    0.0000 C   0  0  3
   -8.8541    9.8860    0.0000 O   0  0  0
   -7.8189   11.9886    0.0000 C   0  0  0
   -9.1198   12.7372    0.0000 N   0  0  0
   -9.1228   14.2380    0.0000 C   0  0  0
  -10.1629   14.8365    0.0000 C   0  0  0
   -9.1247   15.4380    0.0000 C   0  0  0
   -8.0846   14.8398    0.0000 C   0  0  0
   -5.2060    5.9898    0.0000 C   0  0  0
   -3.9044    5.2443    0.0000 C   0  0  0
   -6.5016    5.2322    0.0000 C   0  0  0
   -6.4957    4.0322    0.0000 O   0  0  0
   -7.5439    5.8268    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  3
   -0.2688   -5.8520    0.0000 O   0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  0
   -2.6109   -7.4996    0.0000 N   0  0  0
   -3.9117   -8.2482    0.0000 C   0  0  0
   -3.9142   -9.4482    0.0000 C   0  0  0
   -4.9521   -8.8462    0.0000 C   0  0  0
   -4.9499   -7.6464    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 17 16  1
 17 18  1
 17 19  1
 19 20  1
 20 21  1
 21 22  1
 21 23  1
 21 24  1
 14 25  1
 25 26  2
 11 26  1
 25 27  1
 27 28  2
 27 29  1
  6 30  2
 30 31  1
 31 32  2
  4 32  1
 32 33  1
 33 34  1
 35 34  1
 35 36  1
 35 37  1
 37 38  1
 38 39  1
 39 40  1
 39 41  1
 39 42  1
M  END
> <Name>
Molecule4145

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4194

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2024

> <KregionPAH_Count>
0

> <Molecular_Weight>
586.71954

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4146
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  5  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule4146

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4195

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3040

> <KregionPAH_Count>
0

> <Molecular_Weight>
172.5691

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4147
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -3.5800    0.0000 C   0  0  0
    0.0000   -2.3800    0.0000 N   0  0  0
    1.2300   -1.6800    0.0000 C   0  0  0
    2.4600   -2.3800    0.0000 C   0  0  0
    3.7000   -1.6800    0.0000 C   0  0  0
    3.7000   -0.2700    0.0000 C   0  0  0
    5.0100    0.4400    0.0000 C   0  0  0
    5.0100    1.9500    0.0000 C   0  0  0
    3.7200    2.7000    0.0000 C   0  0  0
    2.4200    1.9500    0.0000 C   0  0  0
    2.4600    0.4200    0.0000 C   0  0  0
    1.2300   -0.2700    0.0000 C   0  0  0
   -1.2300   -0.2700    0.0000 C   0  0  0
   -2.4600    0.4200    0.0000 C   0  0  0
   -2.4200    1.9300    0.0000 C   0  0  0
   -3.7200    2.7000    0.0000 C   0  0  0
   -5.0100    1.9700    0.0000 C   0  0  0
   -5.0400    0.4600    0.0000 C   0  0  0
   -3.7000   -0.2700    0.0000 C   0  0  0
   -3.7000   -1.6800    0.0000 C   0  0  0
   -2.4600   -2.3800    0.0000 C   0  0  0
   -1.2300   -1.6800    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  6 11  1
 11 12  2
  3 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 14 19  1
 19 20  2
 20 21  1
 21 22  2
  2 22  1
 13 22  1
M  END
> <Name>
Molecule4147

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4196

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1836

> <KregionPAH_Count>
0

> <Molecular_Weight>
281.35049

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4148
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 Cl  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
M  END
> <Name>
Molecule4148

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4197

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
40

> <KregionPAH_Count>
0

> <Molecular_Weight>
163.60364

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4149
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 P   0  0  0
    1.5548   -3.6021    0.0000 S   0  0  0
    2.5903   -4.5339    0.0000 O   0  0  0
    1.5495   -5.1312    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  3  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 11 14  1
 14 15  2
 14 16  1
M  CHG  2  14   1  16  -1
M  END
> <Name>
Molecule4149

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4198

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
745

> <KregionPAH_Count>
0

> <Molecular_Weight>
263.20746

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4152
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  2  8  1
  8  9  2
M  END
> <Name>
Molecule4152

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4201

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4150

> <KregionPAH_Count>
0

> <Molecular_Weight>
127.10139

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4155
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.7896   -2.1497    0.0000 O   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 10 15  1
M  END
> <Name>
Molecule4155

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4204

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3955

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.2286

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4156
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3238   -0.1256    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2709   -1.9497    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
    0.0000    2.7000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -2.3233   -0.1247    0.0000 C   0  0  0
   -1.2626   -2.2300    0.0000 C   0  0  0
   -0.2236   -2.8304    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  5  4  1
  5  6  1
  5  7  1
  8  7  1
  8  9  1
  8 10  1
 10 11  1
  8 12  1
  2 12  1
M  END
> <Name>
Molecule4156

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4205

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2439

> <KregionPAH_Count>
0

> <Molecular_Weight>
170.29508

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4157
  MOLSOFT 08121118112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.0393    0.5997    0.0000 O   0  0  0
   12.9999   -1.2000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
M  END
> <Name>
Molecule4157

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4206

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
203

> <KregionPAH_Count>
0

> <Molecular_Weight>
202.24752

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4158
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  7  9  2
  2  9  1
M  END
> <Name>
Molecule4158

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4207

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3988

> <KregionPAH_Count>
0

> <Molecular_Weight>
124.14052

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4162
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.3560    1.3452    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    3.7889    0.0269    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  7  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
M  END
> <Name>
Molecule4162

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4211

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4304

> <KregionPAH_Count>
0

> <Molecular_Weight>
147.17715

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4163
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
    0.0000    3.0008    0.0000 C   0  0  0
    1.2978    3.7529    0.0000 C   0  0  0
    1.2954    5.2529    0.0000 C   0  0  0
   -0.0048    6.0009    0.0000 N   0  0  0
   -1.3026    5.2488    0.0000 C   0  0  0
   -1.3002    3.7488    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  2  7  2
  7  8  1
  4  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
M  END
> <Name>
Molecule4163

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4212

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2768

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.19795

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4164
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
    4.3589   -0.3775    0.0000 Cl  0  0  0
    3.1600   -0.4300    0.0000 C   0  0  0
    2.4600   -1.3600    0.0000 C   0  0  0
    2.8867   -2.4816    0.0000 Cl  0  0  0
    0.5400   -0.5100    0.0000 C   0  0  3
   -0.1222   -1.5108    0.0000 Cl  0  0  0
   -1.2700   -1.1900    0.0000 C   0  0  3
   -2.7000   -0.3700    0.0000 C   0  0  3
   -2.6000    1.7800    0.0000 C   0  0  0
   -2.3500    0.3000    0.0000 C   0  0  3
   -4.0500   -0.3700    0.0000 C   0  0  0
   -4.5000   -1.1200    0.0000 C   0  0  0
   -0.8500   -0.5700    0.0000 C   0  0  3
    0.9400    0.2400    0.0000 C   0  0  3
    1.4378    1.3319    0.0000 Cl  0  0  0
    0.6700    1.7000    0.0000 C   0  0  0
   -0.2349    2.4882    0.0000 Cl  0  0  0
    1.7693    2.1813    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  5  3  1
  5  6  1
  5  7  1
  7  8  1
  8  9  1
 10  9  1
 10 11  1
 11 12  2
  8 12  1
 10 13  1
  7 13  1
 13 14  1
 14  2  1
 14 15  1
 14 16  1
  5 16  1
 16 17  1
 16 18  1
M  END
> <Name>
Molecule4164

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4213

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4069

> <KregionPAH_Count>
0

> <Molecular_Weight>
364.90992

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
15

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4165
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.5000    1.9500    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 N   0  3  0
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    1.9500    0.0000 O   0  5  0
    7.7999    0.0000    0.0000 N   0  3  0
    8.8394    0.5997    0.0000 O   0  0  0
    7.7999   -1.2000    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  2  9  1
  9 10  2
  9 11  1
M  CHG  4   6   1   8  -1   9   1  11  -1
M  END
> <Name>
Molecule4165

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4214

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3008

> <KregionPAH_Count>
0

> <Molecular_Weight>
165.10478

> <N_nitro_Count>
1

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4166
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -1.0666   -3.0480    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
   -1.0607    2.6698    0.0000 C   0  0  0
   -0.0066    3.2432    0.0000 Br  0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  1
  9 12  1
 12 13  2
  2 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 12 21  1
 16 21  1
M  END
> <Name>
Molecule4166

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4215

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3502

> <KregionPAH_Count>
0

> <Molecular_Weight>
335.2371

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4167
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -2.1368   -3.4973    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -2.1367    1.8928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  7 16  1
 11 16  1
M  END
> <Name>
Molecule4167

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4216

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3518

> <KregionPAH_Count>
0

> <Molecular_Weight>
206.28236

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4168
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    6.3495    0.0668    0.0000 C   0  0  0
    5.5976    1.3869    0.0000 C   0  0  0
    4.0937    1.3869    0.0000 C   0  0  0
    3.3418    0.0668    0.0000 C   0  0  0
    4.0937   -1.2198    0.0000 C   0  0  0
    5.5976   -1.2198    0.0000 C   0  0  0
    3.3418   -2.5064    0.0000 C   0  0  0
    1.8547   -2.5064    0.0000 C   0  0  0
    1.0861   -1.2198    0.0000 C   0  0  0
   -0.4010   -1.2198    0.0000 N   0  0  0
   -1.1529    0.0668    0.0000 C   0  0  0
   -2.6567    0.0668    0.0000 C   0  0  0
   -3.4087    1.3869    0.0000 C   0  0  0
   -2.6567    2.6735    0.0000 C   0  0  0
   -3.4087    3.9768    0.0000 C   0  0  0
   -2.6567    5.2634    0.0000 C   0  0  0
   -1.1529    5.2634    0.0000 C   0  0  0
   -0.4010    3.9768    0.0000 C   0  0  0
   -1.1529    2.6735    0.0000 C   0  0  0
   -0.4010    1.3869    0.0000 C   0  0  0
    1.0861    1.3869    0.0000 C   0  0  0
    1.8547    0.0668    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 14 19  1
 19 20  2
 11 20  1
 20 21  1
 21 22  2
  4 22  1
  9 22  1
M  END
> <Name>
Molecule4168

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4217

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3910

> <KregionPAH_Count>
0

> <Molecular_Weight>
283.36638

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4169
  MOLSOFT 08121118112D

 44 47  0  0  0  0  0  0  0  0999 V2000
    6.2391   -3.5940    0.0000 C   0  0  0
    5.1998   -2.9940    0.0000 C   0  0  0
    4.1608   -3.5944    0.0000 O   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  3
    3.8990   -0.7455    0.0000 N   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -6.4987    3.7473    0.0000 N   0  0  0
   -6.4990    5.2481    0.0000 N   0  0  0
   -7.7984    5.9992    0.0000 C   0  0  3
   -9.0967    5.2463    0.0000 C   0  0  0
   -9.0952    4.0463    0.0000 O   0  0  0
  -10.1369    5.8446    0.0000 C   0  0  0
   -7.7986    7.5000    0.0000 C   0  0  0
   -6.7593    8.0998    0.0000 O   0  0  0
   -9.0980    8.2510    0.0000 N   0  0  0
   -9.0983    9.7518    0.0000 C   0  0  0
  -10.3959   10.5043    0.0000 C   0  0  0
  -10.3931   12.0043    0.0000 C   0  0  0
   -9.0926   12.7519    0.0000 C   0  0  0
   -7.7950   11.9995    0.0000 C   0  0  0
   -7.7978   10.4995    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -6.2352    0.8946    0.0000 Cl  0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    6.4969    0.4591    0.0000 O   0  0  0
    7.8003   -1.4887    0.0000 N   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
   10.4007   -1.4818    0.0000 C   0  0  0
   11.6971   -0.7274    0.0000 C   0  0  0
   11.6919    0.7726    0.0000 C   0  0  0
   10.3903    1.5181    0.0000 C   0  0  0
    9.0939    0.7636    0.0000 C   0  0  0
  1  2  1
  2  3  2
  4  2  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 10 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 20 19  1
 20 21  1
 21 22  2
 21 23  1
 20 24  1
 24 25  2
 24 26  1
 26 27  1
 27 28  2
 28 29  1
 29 30  2
 30 31  1
 31 32  2
 27 32  1
 17 33  1
 33 34  1
 33 35  2
 14 35  1
  4 36  1
 36 37  2
 36 38  1
 38 39  1
 39 40  2
 40 41  1
 41 42  2
 42 43  1
 43 44  2
 39 44  1
M  END
> <Name>
Molecule4169

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
2

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4218

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
732

> <KregionPAH_Count>
0

> <Molecular_Weight>
629.49264

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4170
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    6.9616   -2.2794    0.0000 C   0  0  0
    6.3513   -1.2462    0.0000 N   0  0  0
    4.8506   -1.2602    0.0000 C   0  0  0
    4.2606   -2.3052    0.0000 O   0  0  0
    4.0872    0.0320    0.0000 N   0  0  0
    4.6772    1.0770    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 S   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
  7 15  1
M  END
> <Name>
Molecule4170

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4219

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1816

> <KregionPAH_Count>
0

> <Molecular_Weight>
221.27884

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4171
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.5017   -1.8692    0.0000 C   0  0  0
    3.1497   -0.7220    0.0000 O   0  0  0
    1.6852   -0.3846    0.0000 C   0  0  0
    1.3514    1.0778    0.0000 C   0  0  0
    0.0000    1.7286    0.0000 C   0  0  0
   -1.3515    1.0777    0.0000 C   0  0  0
   -1.6852   -0.3847    0.0000 C   0  0  0
   -0.7500   -1.5574    0.0000 C   0  0  0
    0.7500   -1.5574    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  3  9  1
M  END
> <Name>
Molecule4171

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4220

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3199

> <KregionPAH_Count>
0

> <Molecular_Weight>
122.1644

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4172
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -3.9072    2.7019    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 C   0  0  0
   -4.9494    0.9039    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2928    2.6973    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
   -2.6111   -0.7486    0.0000 S   0  0  0
   -3.6379   -0.1276    0.0000 O   0  0  0
   -2.5797   -1.9482    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  1
  4 14  1
 14 15  2
 14 16  2
M  END
> <Name>
Molecule4172

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4221

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
463

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.27888

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4174
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.9050    3.4508    0.0000 N   0  0  0
    3.9031    2.2508    0.0000 P   0  0  0
    4.9431    2.8494    0.0000 O   0  0  0
    2.8649    2.8526    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Cl  0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  2  5  1
  5  6  1
  6  7  1
  7  8  1
  5  9  1
  9 10  1
 10 11  1
M  END
> <Name>
Molecule4174

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4223

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3677

> <KregionPAH_Count>
0

> <Molecular_Weight>
221.0221

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
2

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4175
  MOLSOFT 08121118112D

 20 24  0  0  0  0  0  0  0  0999 V2000
    0.3750    3.6399    0.0000 O   0  0  0
    0.0000    2.5000    0.0000 C   0  0  0
    0.8700    1.3000    0.0000 N   0  0  0
   -0.1100   -0.1800    0.0000 C   0  0  0
   -0.1100   -1.7000    0.0000 C   0  0  0
   -1.5100   -2.5400    0.0000 C   0  0  0
   -1.5100   -4.1100    0.0000 C   0  0  0
   -2.8300   -4.8700    0.0000 C   0  0  0
   -4.1600   -4.1100    0.0000 C   0  0  0
   -4.1600   -2.5400    0.0000 C   0  0  0
   -2.8300   -1.7800    0.0000 C   0  0  0
   -2.8300   -0.2600    0.0000 C   0  0  0
   -4.1600    0.4900    0.0000 C   0  0  0
   -5.6300    0.0100    0.0000 O   0  0  0
   -6.5200    1.3000    0.0000 C   0  0  0
   -5.6300    2.5000    0.0000 O   0  0  0
   -4.1600    2.0600    0.0000 C   0  0  0
   -2.8300    2.7800    0.0000 C   0  0  0
   -1.5100    2.0200    0.0000 C   0  0  0
   -1.5100    0.4900    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 13 17  1
 17 18  2
 18 19  1
  2 19  1
 19 20  2
  4 20  1
 12 20  1
M  END
> <Name>
Molecule4175

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4224

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2088

> <KregionPAH_Count>
0

> <Molecular_Weight>
263.24756

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4176
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.6903    8.0763    0.0000 C   0  0  0
    2.6467    7.4840    0.0000 N   0  0  0
    1.6121    8.0920    0.0000 C   0  0  0
    2.6346    5.9832    0.0000 C   0  0  0
    1.3293    5.2425    0.0000 C   0  0  0
    1.3173    3.7417    0.0000 C   0  0  0
    0.0120    3.0009    0.0000 N   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    5.1981   -1.4978    0.0000 N   0  3  0
    6.2364   -0.8963    0.0000 O   0  0  0
    5.2002   -2.6978    0.0000 O   0  5  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  8 21  1
 16 21  1
 18 22  1
 22 23  2
 22 24  1
M  CHG  2  22   1  24  -1
M  END
> <Name>
Molecule4176

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4225

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1194

> <KregionPAH_Count>
0

> <Molecular_Weight>
324.377

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4177
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -3.5737   -3.3991    0.0000 C   0  0  0
   -2.5225   -2.8202    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 O   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  3
    1.4174   -1.8895    0.0000 C   0  0  0
    3.7709   -2.0306    0.0000 C   0  0  0
    4.8122   -1.4344    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 12 11  1
 12 13  1
 12 14  1
 14 15  1
 12 16  1
  8 16  2
 16 17  1
 17 18  1
  3 18  1
  7 18  2
M  END
> <Name>
Molecule4177

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4226

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2120

> <KregionPAH_Count>
0

> <Molecular_Weight>
243.34403

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4178
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.0432   -3.5994    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
M  END
> <Name>
Molecule4178

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4227

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
343

> <KregionPAH_Count>
0

> <Molecular_Weight>
120.14852

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4179
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6486   -1.3517    0.0000 O   0  0  0
   -1.2964   -1.4973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 O   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
  9 11  2
 11 12  1
 12 13  2
  2 13  1
  7 13  1
M  END
> <Name>
Molecule4179

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4228

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4167

> <KregionPAH_Count>
0

> <Molecular_Weight>
176.16872

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4180
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 S   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.3394    0.1503    0.0000 O   0  0  0
    1.3000   -0.4500    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
M  END
> <Name>
Molecule4180

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4229

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
273

> <KregionPAH_Count>
0

> <Molecular_Weight>
94.13284

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4183
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.3558   -3.5165    0.0000 C   0  0  0
    3.3133   -2.9221    0.0000 C   0  0  0
    3.3044   -1.4214    0.0000 N   0  0  0
    4.6043   -0.6682    0.0000 N   0  0  0
    4.6043    0.8382    0.0000 C   0  0  0
    5.9056    1.5859    0.0000 C   0  0  0
    6.9440    0.9844    0.0000 O   0  0  0
    5.9077    2.7859    0.0000 O   0  0  0
    3.3044    1.5915    0.0000 C   0  0  0
    3.3068    2.7915    0.0000 O   0  0  0
    1.9924    0.8382    0.0000 C   0  0  0
    0.7168    1.5915    0.0000 C   0  0  0
   -0.5831    0.8382    0.0000 C   0  0  0
   -2.0045    1.2999    0.0000 O   0  0  0
   -2.8792    0.0850    0.0000 C   0  0  0
   -2.0045   -1.1298    0.0000 O   0  0  0
   -0.5831   -0.6682    0.0000 C   0  0  0
    0.7168   -1.4214    0.0000 C   0  0  0
    1.9924   -0.6682    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  6  8  1
  5  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 13 17  2
 17 18  1
 18 19  2
  3 19  1
 11 19  1
M  END
> <Name>
Molecule4183

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4232

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1308

> <KregionPAH_Count>
0

> <Molecular_Weight>
262.2182

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4184
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -3.0008    0.0000 C   0  0  0
   -1.2978   -3.7529    0.0000 C   0  0  0
   -1.2955   -5.2529    0.0000 C   0  0  0
    0.0048   -6.0009    0.0000 C   0  0  0
    0.0067   -7.2009    0.0000 O   0  0  0
    1.3026   -5.2488    0.0000 C   0  0  0
    1.3002   -3.7488    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
  9 15  1
M  END
> <Name>
Molecule4184

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4233

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4128

> <KregionPAH_Count>
0

> <Molecular_Weight>
199.24842

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4186
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.0037    2.7002    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0120   -3.0009    0.0000 C   0  0  0
    1.0556   -3.5932    0.0000 Cl  0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  1
  9 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  2 17  1
 12 17  1
M  END
> <Name>
Molecule4186

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4235

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1619

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.72742

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4190
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -8.8378    3.5932    0.0000 N   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
  5 15  1
 15 16  2
  2 16  1
M  END
> <Name>
Molecule4190

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4239

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1679

> <KregionPAH_Count>
0

> <Molecular_Weight>
209.2863

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4191
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -0.0031    3.0008    0.0000 N   0  3  0
   -1.0432    3.5993    0.0000 O   0  0  0
    1.0351    3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
  4 11  1
 11 12  2
 11 13  1
M  CHG  4   8   1  10  -1  11   1  13  -1
M  END
> <Name>
Molecule4191

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4240

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3857

> <KregionPAH_Count>
0

> <Molecular_Weight>
182.13354

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule4192
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 S   0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0
   -2.5986    0.3004    0.0000 O   0  0  0
   -2.5998    3.0012    0.0000 C   0  0  0
   -3.8993    3.7504    0.0000 C   0  0  0
   -3.9002    5.2504    0.0000 C   0  0  0
   -4.9398    5.8497    0.0000 Cl  0  0  0
   -2.6017    6.0012    0.0000 C   0  0  0
   -2.6024    7.2012    0.0000 Cl  0  0  0
   -1.3022    5.2521    0.0000 C   0  0  0
   -1.3012    3.7521    0.0000 C   0  0  0
   -0.2616    3.1527    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  8 10  2
  8 11  1
 11 12  2
 12 13  1
 13 14  1
 13 15  2
 15 16  1
 15 17  1
 17 18  2
 11 18  1
 18 19  1
M  END
> <Name>
Molecule4192

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4241

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3925

> <KregionPAH_Count>
0

> <Molecular_Weight>
356.05184

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4193
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -6.2352    0.9050    0.0000 O   0  5  0
   -5.1950    1.5032    0.0000 N   0  3  0
   -5.1933    2.7032    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
    5.1950    1.5032    0.0000 N   0  3  0
    5.1933    2.7032    0.0000 O   0  0  0
    6.2352    0.9050    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
 15 16  1
  7 16  1
 16 17  2
  4 17  1
 12 18  1
 18 19  2
 18 20  1
M  CHG  4   1  -1   2   1  18   1  20  -1
M  END
> <Name>
Molecule4193

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4242

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1576

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.20044

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule4195
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
   -6.3600    0.0000    0.0000 C   0  0  0
   -5.9400   -1.4900    0.0000 C   0  0  0
   -4.4500   -1.8700    0.0000 C   0  0  0
   -3.3800   -0.7600    0.0000 C   0  0  0
   -1.8700   -1.1300    0.0000 C   0  0  0
   -0.7900    0.0000    0.0000 C   0  0  0
   -1.2100    1.4300    0.0000 C   0  0  0
   -0.1400    2.5200    0.0000 C   0  0  0
    1.3300    2.1500    0.0000 C   0  0  0
    1.7500    0.6700    0.0000 C   0  0  0
    3.2600    0.2800    0.0000 C   0  0  0
    4.3300    1.3900    0.0000 C   0  0  0
    5.8300    1.0100    0.0000 C   0  0  0
    6.2400   -0.4500    0.0000 C   0  0  0
    5.1700   -1.5600    0.0000 C   0  0  0
    3.6700   -1.1700    0.0000 C   0  0  0
    2.5900   -2.2700    0.0000 C   0  0  0
    1.0900   -1.9000    0.0000 C   0  0  0
    0.6700   -0.4100    0.0000 C   0  0  0
   -2.7100    1.8100    0.0000 C   0  0  0
   -3.7900    0.7000    0.0000 C   0  0  0
   -5.2900    1.0800    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 11 16  1
 16 17  2
 17 18  1
 18 19  2
  6 19  1
 10 19  1
  7 20  2
 20 21  1
  4 21  1
 21 22  2
  1 22  1
M  END
> <Name>
Molecule4195

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4244

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1061

> <KregionPAH_Count>
0

> <Molecular_Weight>
278.34656

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
3

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4197
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
   -4.3426   -7.3218    0.0000 O   0  5  0
   -3.1426   -7.3255    0.0000 N   0  3  0
   -2.5461   -8.3667    0.0000 O   0  0  0
   -2.3900   -6.0300    0.0000 C   0  0  0
   -3.0200   -4.6500    0.0000 O   0  0  0
   -1.8800   -3.5900    0.0000 C   0  0  0
   -0.5400   -4.3400    0.0000 C   0  0  0
   -0.8600   -5.8900    0.0000 C   0  0  0
    0.8000   -3.5900    0.0000 C   0  0  0
    0.8000   -2.0600    0.0000 C   0  0  0
    2.1500   -1.3000    0.0000 C   0  0  0
    2.1500    0.2100    0.0000 C   0  0  0
    0.8000    0.9800    0.0000 C   0  0  0
    0.8000    2.5600    0.0000 C   0  0  0
   -0.5400    3.3200    0.0000 C   0  0  0
   -1.8800    2.5600    0.0000 C   0  0  0
   -1.8800    1.0200    0.0000 C   0  0  0
   -3.2100    0.2500    0.0000 C   0  0  0
   -3.2100   -1.3000    0.0000 C   0  0  0
   -1.8800   -2.0600    0.0000 C   0  0  0
   -0.5400   -1.3000    0.0000 C   0  0  0
   -0.5400    0.2100    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  4  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  6 20  1
 20 21  1
 10 21  1
 21 22  2
 13 22  1
 17 22  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4197

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4246

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2359

> <KregionPAH_Count>
1

> <Molecular_Weight>
287.26896

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4198
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.4338    0.2503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 P   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 C   0  0  0
    1.2761   -0.7669    0.0000 N   0  0  0
    1.2770   -1.9669    0.0000 C   0  0  0
    0.4095   -0.2678    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  6  8  1
  4  9  1
  9 10  1
  9 11  1
M  END
> <Name>
Molecule4198

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4247

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2798

> <KregionPAH_Count>
0

> <Molecular_Weight>
179.20038

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4201
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.0890   -4.7091    0.0000 C   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    1.4057   -5.9280    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
  6 10  2
M  END
> <Name>
Molecule4201

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4250

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1108

> <KregionPAH_Count>
0

> <Molecular_Weight>
136.14792

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4203
  MOLSOFT 08121118112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.1470   -8.1099    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    6.4904   -5.2628    0.0000 C   0  0  0
    6.4911   -3.7627    0.0000 C   0  0  0
    7.7904   -3.0132    0.0000 C   0  0  0
    9.0892   -3.7637    0.0000 C   0  0  0
   10.1286   -3.1641    0.0000 Cl  0  0  0
    9.0886   -5.2637    0.0000 C   0  0  0
    7.7893   -6.0132    0.0000 C   0  0  0
    7.7889   -7.0132    0.0000 Cl  0  0  0
    6.4855   -8.2648    0.0000 N   0  0  0
    6.6233   -9.7456    0.0000 C   0  0  0
    8.0906  -10.0575    0.0000 C   0  0  0
    8.8406   -8.7585    0.0000 N   0  0  0
    7.8369   -7.6438    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
  3 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 18 20  1
 20 21  2
 15 21  1
 21 22  1
  2 23  1
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 23 27  1
M  END
> <Name>
Molecule4203

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4252

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1714

> <KregionPAH_Count>
0

> <Molecular_Weight>
423.72018

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4205
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    5.1925   -3.0070    0.0000 C   0  0  0
    6.4915   -3.7571    0.0000 C   0  0  0
    6.4915   -5.2571    0.0000 C   0  0  0
    5.1924   -6.0070    0.0000 C   0  0  0
    3.8934   -5.2570    0.0000 C   0  0  0
    2.5952   -6.0101    0.0000 C   0  0  0
    1.5549   -5.4119    0.0000 O   0  0  0
    2.5973   -7.5109    0.0000 O   0  0  0
    1.2991   -8.2640    0.0000 C   0  0  0
    1.2991   -9.7641    0.0000 C   0  0  0
    0.0001  -10.5141    0.0000 C   0  0  0
   -1.2990   -9.7642    0.0000 C   0  0  0
   -1.2990   -8.2642    0.0000 C   0  0  0
    0.0000   -7.5141    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  4  9  1
  2 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  2
 16 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  1
 23 24  1
 19 24  1
M  END
> <Name>
Molecule4205

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4254

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
947

> <KregionPAH_Count>
0

> <Molecular_Weight>
330.41803

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4207
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.5190    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    5.0387    1.5727    0.0000 N   0  3  0
    6.0772    0.9715    0.0000 O   0  0  0
    5.0406    2.7727    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  2 14  1
  9 14  1
 11 15  1
 15 16  2
 15 17  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule4207

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4256

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
942

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.2307

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4208
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.9991    2.7132    0.0000 N   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.3560   -1.3452    0.0000 O   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.1852   -2.6281    0.0000 C   0  0  3
    3.6393   -2.9446    0.0000 O   0  0  0
    3.7662   -4.4393    0.0000 C   0  0  3
    5.0501   -5.2115    0.0000 C   0  0  0
    6.1003   -4.6309    0.0000 O   0  0  0
    2.3840   -5.0218    0.0000 C   0  0  3
    2.1111   -6.1904    0.0000 O   0  0  0
    1.4028   -3.8873    0.0000 C   0  0  3
    0.2065   -3.9814    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  2
 10 11  1
  7 11  1
 12 11  1
 12 13  1
 14 13  1
 14 15  1
 15 16  1
 14 17  1
 17 18  1
 17 19  1
 12 19  1
 19 20  1
M  END
> <Name>
Molecule4208

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4257

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4200

> <KregionPAH_Count>
0

> <Molecular_Weight>
283.24072

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4209
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
M  END
> <Name>
Molecule4209

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4258

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2589

> <KregionPAH_Count>
0

> <Molecular_Weight>
143.18515

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4210
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  8 11  1
 11 12  2
 11 13  1
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule4210

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4259

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1390

> <KregionPAH_Count>
0

> <Molecular_Weight>
181.14548

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4211
  MOLSOFT 08121118112D

 41 44  0  0  0  0  0  0  0  0999 V2000
    3.1544   -7.4094    0.0000 C   0  0  0
    2.9122   -6.2341    0.0000 C   0  0  0
    1.7732   -5.8565    0.0000 C   0  0  0
    4.0312   -5.2378    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    5.2447   -3.1359    0.0000 C   0  0  0
    5.5480   -1.6662    0.0000 C   0  0  0
    4.5130   -0.5877    0.0000 C   0  0  0
    4.9319    0.8526    0.0000 C   0  0  0
    6.3887    1.2101    0.0000 C   0  0  0
    7.4266    0.1272    0.0000 C   0  0  0
    7.0078   -1.3132    0.0000 C   0  0  0
    6.2484   -4.2507    0.0000 C   0  0  0
    7.7410   -4.0938    0.0000 C   0  0  0
    8.4493   -2.7772    0.0000 C   0  0  0
    9.9487   -2.7331    0.0000 C   0  0  0
   10.7365   -4.0096    0.0000 C   0  0  0
   11.9360   -3.9743    0.0000 F   0  0  0
   10.0250   -5.3301    0.0000 C   0  0  0
    8.5257   -5.3742    0.0000 C   0  0  0
    5.4984   -5.5497    0.0000 N   0  0  0
    6.1050   -6.9197    0.0000 C   0  0  0
    5.2210   -8.1326    0.0000 C   0  0  0
    5.8286   -9.5049    0.0000 C   0  0  3
    7.0218   -9.6325    0.0000 O   0  0  0
    4.9447  -10.7179    0.0000 C   0  0  0
    5.5523  -12.0902    0.0000 C   0  0  3
    6.7455  -12.2177    0.0000 O   0  0  0
    4.6684  -13.3031    0.0000 C   0  0  0
    5.2760  -14.6755    0.0000 C   0  0  0
    4.5692  -15.6453    0.0000 O   0  0  0
    6.4692  -14.8030    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
  5 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
 15 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 26 28  1
 28 29  2
 23 29  1
 22 30  1
  4 30  1
 30 31  1
 31 32  1
 33 32  1
 33 34  1
 33 35  1
 36 35  1
 36 37  1
 36 38  1
 38 39  1
 39 40  2
 39 41  1
M  END
> <Name>
Molecule4211

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
318

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4260

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
558.6398

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4212
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -9.1051    5.7970    0.0000 C   0  0  0
  -10.1413    5.1917    0.0000 C   0  0  0
  -11.1834    5.7868    0.0000 O   0  0  0
  -10.1332    3.6909    0.0000 N   0  0  0
   -8.8299    2.9467    0.0000 C   0  0  0
   -8.8197    1.4467    0.0000 C   0  0  0
   -7.5156    0.7056    0.0000 C   0  0  0
   -6.2216    1.4644    0.0000 C   0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 N   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -0.9991    2.7132    0.0000 O   0  0  0
   -6.2319    2.9644    0.0000 C   0  0  0
   -7.5360    3.7055    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 14 18  1
 18 19  2
 11 19  1
 19 20  1
  8 21  1
 21 22  2
  5 22  1
M  END
> <Name>
Molecule4212

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4261

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2369

> <KregionPAH_Count>
0

> <Molecular_Weight>
296.28407

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4213
  MOLSOFT 08121118112D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 N   0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0
   -1.3064    4.9494    0.0000 O   0  0  0
   -2.3421    3.1476    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  3
   -0.2688   -5.8520    0.0000 O   0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  0
   -2.6109   -7.4996    0.0000 N   0  0  0
   -3.9117   -8.2482    0.0000 C   0  0  0
   -3.9142   -9.4482    0.0000 C   0  0  0
   -4.9521   -8.8462    0.0000 C   0  0  0
   -4.9499   -7.6464    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
  6 11  2
 11 12  1
 12 13  2
  4 13  1
 13 14  1
 14 15  1
 16 15  1
 16 17  1
 16 18  1
 18 19  1
 19 20  1
 20 21  1
 20 22  1
 20 23  1
M  END
> <Name>
Molecule4213

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4262

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2550

> <KregionPAH_Count>
0

> <Molecular_Weight>
323.3874

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4216
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.9395   -1.3433    0.0000 N   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  8 10  1
 10 11  2
  4 11  1
 11 12  1
M  END
> <Name>
Molecule4216

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4265

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3194

> <KregionPAH_Count>
0

> <Molecular_Weight>
169.17784

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4217
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
M  END
> <Name>
Molecule4217

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4266

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2316

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.14732

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4219
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  5  0
    2.6003   -1.4977    0.0000 N   0  3  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Br  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4219

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4268

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3729

> <KregionPAH_Count>
0

> <Molecular_Weight>
202.00546

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4220
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    5.4046   -3.6409    0.0000 C   0  0  0
    5.0525   -2.4938    0.0000 C   0  0  0
    3.5900   -2.1568    0.0000 S   0  0  0
    3.1497   -0.7220    0.0000 C   0  0  0
    3.9674    0.1562    0.0000 O   0  0  0
    1.6852   -0.3846    0.0000 N   0  0  0
    1.3514    1.0778    0.0000 C   0  0  0
    0.0000    1.7286    0.0000 C   0  0  0
   -1.3515    1.0777    0.0000 C   0  0  0
   -1.6852   -0.3847    0.0000 C   0  0  0
   -0.7500   -1.5574    0.0000 C   0  0  0
    0.7500   -1.5574    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
  6 12  1
M  END
> <Name>
Molecule4220

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4269

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1291

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.30238

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4222
  MOLSOFT 08121118112D

 27 30  0  0  0  0  0  0  0  0999 V2000
   -0.9991    2.7132    0.0000 N   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.1852   -2.6281    0.0000 C   0  0  3
    1.4028   -3.8873    0.0000 C   0  0  0
    2.3840   -5.0218    0.0000 C   0  0  3
    2.1111   -6.1904    0.0000 O   0  0  0
    3.7662   -4.4393    0.0000 C   0  0  3
    5.0501   -5.2115    0.0000 C   0  0  0
    6.1003   -4.6309    0.0000 O   0  0  0
    3.6393   -2.9446    0.0000 O   0  0  0
   -3.6168   -1.4950    0.0000 C   0  0  0
   -3.6203   -2.9951    0.0000 C   0  0  0
   -4.9210   -3.7422    0.0000 C   0  0  0
   -6.2184   -2.9893    0.0000 C   0  0  0
   -6.2150   -1.4893    0.0000 C   0  0  0
   -4.9143   -0.7422    0.0000 C   0  0  0
   -7.5214   -3.7341    0.0000 N   0  3  0
   -8.5584   -3.1303    0.0000 O   0  0  0
   -7.5262   -4.9341    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
  6 10  1
 11 10  1
 11 12  1
 13 12  1
 13 14  1
 13 15  1
 15 16  1
 16 17  1
 15 18  1
 11 18  1
  4 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 19 24  1
 22 25  1
 25 26  2
 25 27  1
M  CHG  2  25   1  27  -1
M  END
> <Name>
Molecule4222

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4271

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1912

> <KregionPAH_Count>
0

> <Molecular_Weight>
372.33544

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4223
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 Cl  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 C   0  0  0
   -3.6380    2.1004    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  3
M  END
> <Name>
Molecule4223

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4272

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3565

> <KregionPAH_Count>
0

> <Molecular_Weight>
151.59294

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4224
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 P   0  0  0
    6.5000    0.7500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 Cl  0  0  0
    5.2030   -1.5008    0.0000 O   0  0  0
    6.5039   -2.2494    0.0000 C   0  0  0
    6.5070   -3.7502    0.0000 C   0  0  0
    7.5470   -4.3487    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  5 10  1
 10 11  1
 11 12  1
 12 13  1
M  END
> <Name>
Molecule4224

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4273

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
70

> <KregionPAH_Count>
0

> <Molecular_Weight>
269.49044

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4225
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -7.7876   -1.5212    0.0000 N   0  0  0
   -7.7817   -2.7212    0.0000 C   0  0  0
   -8.8299   -0.9266    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 15 18  1
 18 19  1
 18 20  1
M  END
> <Name>
Molecule4225

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4274

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2927

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.3535

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4226
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
  -11.2408   -3.4465    0.0000 O   0  0  0
  -10.2014   -2.8467    0.0000 C   0  0  0
  -10.2010   -1.3467    0.0000 C   0  0  0
   -8.9018   -0.5970    0.0000 C   0  0  0
   -7.6029   -1.3473    0.0000 C   0  0  0
   -6.3014   -0.5998    0.0000 C   0  0  0
   -5.0029   -1.3524    0.0000 N   0  0  0
   -3.7006   -0.6045    0.0000 N   0  0  0
   -3.7006    0.8244    0.0000 N   0  0  0
   -2.4915    1.5389    0.0000 N   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -2.5030   -2.5190    0.0000 O   0  0  0
   -7.6033   -2.8473    0.0000 C   0  0  0
   -8.9025   -3.5970    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 12 17  1
 17 18  2
 18 19  1
 11 19  1
 19 20  2
  8 20  1
 20 21  1
  5 22  1
 22 23  2
  2 23  1
M  END
> <Name>
Molecule4226

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4275

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3932

> <KregionPAH_Count>
0

> <Molecular_Weight>
305.29084

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4227
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 S   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 S   0  0  0
    7.7999    0.0000    0.0000 P   0  0  0
    7.7999    1.2000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 O   0  0  0
   10.1394    0.1503    0.0000 C   0  0  0
    7.7999   -1.5007    0.0000 O   0  0  0
    6.7611   -2.1014    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  1
  8 12  1
 12 13  1
M  END
> <Name>
Molecule4227

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4277

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3026

> <KregionPAH_Count>
0

> <Molecular_Weight>
246.28466

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4229
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -7.5474    3.6002    0.0000 O   0  0  0
   -6.5078    3.0010    0.0000 C   0  0  0
   -5.2092    3.7519    0.0000 C   0  0  0
   -3.9097    3.0028    0.0000 C   0  0  0
   -3.9086    1.5029    0.0000 C   0  0  0
   -5.2071    0.7519    0.0000 C   0  0  0
   -6.5067    1.5010    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 O   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    3.6321    1.3486    0.0000 O   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
 16 17  1
 16 18  1
 18 19  2
 12 19  1
 19 20  1
  8 20  1
M  END
> <Name>
Molecule4229

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4279

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3942

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.2369

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4231
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  3
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  3
   -2.5978    2.7002    0.0000 O   0  0  0
    5.1981   -1.4978    0.0000 N   0  3  0
    6.2364   -0.8963    0.0000 O   0  0  0
    5.2002   -2.6978    0.0000 O   0  5  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  2
  5 14  1
 15 14  1
  2 15  1
 15 16  1
  9 17  1
 17 18  2
 17 19  1
M  CHG  2  17   1  19  -1
M  END
> <Name>
Molecule4231

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4281

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
809

> <KregionPAH_Count>
0

> <Molecular_Weight>
257.24144

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4232
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 P   0  0  0
    1.5548   -3.6021    0.0000 S   0  0  0
    2.5903   -4.5339    0.0000 O   0  0  0
    1.5495   -5.1312    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  3  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  1
 13 15  2
  8 15  1
M  END
> <Name>
Molecule4232

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4282

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3642

> <KregionPAH_Count>
0

> <Molecular_Weight>
247.25112

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4233
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  3  0
    3.6394    0.5997    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
M  CHG  2   3   1   5  -1
M  END
> <Name>
Molecule4233

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4283

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
767

> <KregionPAH_Count>
0

> <Molecular_Weight>
75.06659

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4234
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.6729   -8.5142    0.0000 C   0  0  0
    2.1626   -7.4186    0.0000 C   0  0  0
    3.3562   -7.2953    0.0000 C   0  0  0
    2.8664   -8.3906    0.0000 C   0  0  0
    1.2830   -6.2026    0.0000 O   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    3.0890   -4.7091    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 N   0  3  0
   -1.0432    3.3727    0.0000 O   0  0  0
    1.0350    3.3761    0.0000 O   0  5  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 10 14  2
 12 15  1
 15 16  2
 15 17  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule4234

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4284

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3731

> <KregionPAH_Count>
0

> <Molecular_Weight>
239.22462

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4235
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  6  9  1
  9 10  2
  3 10  1
M  END
> <Name>
Molecule4235

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4285

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1323

> <KregionPAH_Count>
0

> <Molecular_Weight>
136.14792

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4236
  MOLSOFT 08121118112D

 16 19  0  0  0  0  0  0  0  0999 V2000
   -3.7574   -0.5043    0.0000 C   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 N   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  1 14  1
 13 15  1
  3 15  1
 15 16  2
  6 16  1
 10 16  1
M  END
> <Name>
Molecule4236

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4286

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
469

> <KregionPAH_Count>
0

> <Molecular_Weight>
203.23866

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4237
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.5395   -1.3388    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 O   0  0  0
    5.2003   -1.4932    0.0000 P   0  0  0
    5.2024   -2.6932    0.0000 O   0  0  0
    6.5256   -2.2578    0.0000 O   0  0  0
    6.5267   -3.4578    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6060   -2.9986    0.0000 C   0  0  0
    3.6472   -3.5953    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  3  7  1
  7  8  1
  8  9  2
  9 10  1
  8 11  1
 11 12  2
 12 13  1
 13 14  1
 13 15  2
 15 16  1
 15 17  1
 17 18  2
 11 18  1
 18 19  1
M  END
> <Name>
Molecule4237

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4287

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3286

> <KregionPAH_Count>
0

> <Molecular_Weight>
365.96182

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4238
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
M  END
> <Name>
Molecule4238

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4288

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3728

> <KregionPAH_Count>
0

> <Molecular_Weight>
143.18516

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4239
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
   -0.0031    3.0008    0.0000 N   0  0  0
   -1.3039    3.7494    0.0000 N   0  0  0
   -1.3070    5.2502    0.0000 C   0  0  0
   -2.6061    6.0003    0.0000 C   0  0  0
   -2.6061    7.5003    0.0000 C   0  0  0
   -1.3071    8.2503    0.0000 C   0  0  0
   -0.0080    7.5003    0.0000 C   0  0  0
   -0.0080    6.0003    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  5 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
M  END
> <Name>
Molecule4239

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4289

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3346

> <KregionPAH_Count>
0

> <Molecular_Weight>
227.26181

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4240
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 N   0  3  0
   -2.3272    3.6028    0.0000 O   0  0  0
   -0.2489    3.5938    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
 11 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule4240

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4290

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1287

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.19466

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4242
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.0890   -4.7091    0.0000 O   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    1.4057   -5.9280    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 N   0  3  0
   -1.0432    3.3727    0.0000 O   0  0  0
    1.0350    3.3761    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
  6 10  2
  8 11  1
 11 12  2
 11 13  1
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule4242

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4292

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
464

> <KregionPAH_Count>
0

> <Molecular_Weight>
183.1183

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4243
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
M  END
> <Name>
Molecule4243

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4293

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1954

> <KregionPAH_Count>
0

> <Molecular_Weight>
122.1644

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4245
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.6552   -2.9294    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 O   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 S   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  3
    5.2178   -5.2663    0.0000 C   0  0  0
    3.7930   -5.7355    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  3 11  1
  6 11  1
 12  1  1
 12 13  1
 13 14  1
 12 14  1
M  END
> <Name>
Molecule4245

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4295

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1427

> <KregionPAH_Count>
0

> <Molecular_Weight>
207.24896

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4246
  MOLSOFT 08121118112D

  4  4  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.0607    0.0000 C   0  0  0
    1.0607    0.0000    0.0000 C   0  0  0
    0.0000    1.0607    0.0000 O   0  0  0
   -1.0607    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  1  4  1
M  END
> <Name>
Molecule4246

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4297

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1446

> <KregionPAH_Count>
0

> <Molecular_Weight>
58.07914

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4248
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
M  END
> <Name>
Molecule4248

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4299

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3164

> <KregionPAH_Count>
0

> <Molecular_Weight>
110.96986

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4249
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -6.8199   -2.7299    0.0000 C   0  0  0
   -5.7516   -2.1835    0.0000 O   0  0  0
   -5.6744   -0.6846    0.0000 C   0  0  0
   -4.3376    0.0000    0.0000 C   0  0  3
   -4.3376    1.3839    0.0000 C   0  0  0
   -3.0570    2.1275    0.0000 N   0  0  0
   -3.0612    3.3275    0.0000 C   0  0  0
   -1.7557    1.3839    0.0000 C   0  0  3
   -0.4751    2.1275    0.0000 C   0  0  0
    0.7849    1.3839    0.0000 C   0  0  0
    2.1895    1.8383    0.0000 C   0  0  0
    3.0570    0.6403    0.0000 N   0  0  0
    4.2570    0.6353    0.0000 C   0  0  0
    2.1895   -0.5370    0.0000 C   0  0  0
    2.4993   -1.9623    0.0000 C   0  0  0
    0.8262   -3.0570    0.0000 C   0  0  0
   -0.4338   -2.3134    0.0000 C   0  0  0
   -0.4751   -0.8262    0.0000 C   0  0  0
   -1.7557    0.0000    0.0000 C   0  0  0
   -3.0570   -0.8262    0.0000 C   0  0  0
    0.8056    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  4  3  1
  4  5  1
  5  6  1
  6  7  1
  8  6  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  1
  8 19  1
 19 20  2
  4 20  1
 18 21  2
 10 21  1
 14 21  1
M  END
> <Name>
Molecule4249

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4300

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3378

> <KregionPAH_Count>
0

> <Molecular_Weight>
282.38007

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4250
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    5.2000   -1.2000    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    3.9000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  5  7  1
  2  8  1
  8  9  1
  8 10  1
M  END
> <Name>
Molecule4250

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4301

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3888

> <KregionPAH_Count>
0

> <Molecular_Weight>
144.25779

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4252
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.2387   -0.8917    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 N   0  0  0
    5.2024   -2.6932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
  6 12  1
 12 13  1
M  END
> <Name>
Molecule4252

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4303

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2184

> <KregionPAH_Count>
0

> <Molecular_Weight>
196.67662

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4254
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -6.2395    3.5946    0.0000 N   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
   -6.4939    0.7411    0.0000 N   0  3  0
   -6.4903   -0.4589    0.0000 O   0  0  0
   -7.5351    1.3377    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
  5 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 11 17  1
 16 18  1
 18 19  2
 18 20  1
M  CHG  4   8   1  10  -1  18   1  20  -1
M  END
> <Name>
Molecule4254

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4305

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3878

> <KregionPAH_Count>
0

> <Molecular_Weight>
274.23219

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule4256
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 N   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  7 12  1
 12 13  2
 13 14  1
  5 14  1
 14 15  2
  2 15  1
M  END
> <Name>
Molecule4256

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4308

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2265

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.2319

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4257
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.3558   -3.5165    0.0000 C   0  0  0
    3.3133   -2.9221    0.0000 C   0  0  0
    3.3044   -1.4214    0.0000 N   0  0  0
    4.6043   -0.6682    0.0000 C   0  0  0
    4.6043    0.8382    0.0000 C   0  0  0
    5.9056    1.5859    0.0000 C   0  0  0
    6.9440    0.9844    0.0000 O   0  0  0
    5.9077    2.7859    0.0000 O   0  0  0
    3.3044    1.5915    0.0000 C   0  0  0
    3.3068    2.7915    0.0000 O   0  0  0
    1.9924    0.8382    0.0000 C   0  0  0
    0.7168    1.5915    0.0000 C   0  0  0
   -0.5831    0.8382    0.0000 C   0  0  0
   -2.0045    1.2999    0.0000 O   0  0  0
   -2.8792    0.0850    0.0000 C   0  0  0
   -2.0045   -1.1298    0.0000 O   0  0  0
   -0.5831   -0.6682    0.0000 C   0  0  0
    0.7168   -1.4214    0.0000 C   0  0  0
    1.9924   -0.6682    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  6  8  1
  5  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 13 17  2
 17 18  1
 18 19  2
  3 19  1
 11 19  1
M  END
> <Name>
Molecule4257

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4309

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
342

> <KregionPAH_Count>
0

> <Molecular_Weight>
261.23014

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4259
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.4393    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
M  END
> <Name>
Molecule4259

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4311

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2013

> <KregionPAH_Count>
0

> <Molecular_Weight>
142.28168

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4260
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.6903    8.0763    0.0000 C   0  0  0
    2.6467    7.4840    0.0000 N   0  0  0
    1.6121    8.0920    0.0000 C   0  0  0
    2.6346    5.9832    0.0000 C   0  0  0
    1.3293    5.2425    0.0000 C   0  0  0
    1.3173    3.7417    0.0000 C   0  0  0
    0.0120    3.0009    0.0000 N   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    5.1950    1.5032    0.0000 N   0  3  0
    5.1933    2.7032    0.0000 O   0  0  0
    6.2352    0.9050    0.0000 O   0  5  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  8 21  1
 16 21  1
 19 22  1
 22 23  2
 22 24  1
M  CHG  2  22   1  24  -1
M  END
> <Name>
Molecule4260

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4312

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
606

> <KregionPAH_Count>
0

> <Molecular_Weight>
324.377

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4261
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -3.9072    2.7019    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2907   -2.9981    0.0000 N   0  0  0
   -2.5870   -3.7544    0.0000 C   0  0  3
   -3.6288   -3.1588    0.0000 C   0  0  0
   -2.5812   -5.2552    0.0000 C   0  0  0
   -3.8775   -6.0115    0.0000 C   0  0  0
   -3.8717   -7.5123    0.0000 C   0  0  0
   -4.9082   -8.1170    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  1
 10 11  1
 11 12  1
  5 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 13 18  1
 18 19  2
  3 19  1
M  END
> <Name>
Molecule4261

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4313

> <Kazius>
1

> <KaziusExpAmes>
1
1

> <KaziusIndex>
3056
4305

> <KregionPAH_Count>
0

> <Molecular_Weight>
259.34674

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4262
  MOLSOFT 08121118112D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0
   -1.3070    5.2502    0.0000 N   0  0  0
   -2.6061    6.0003    0.0000 C   0  0  0
   -2.6061    7.5003    0.0000 C   0  0  0
   -3.6454    8.1002    0.0000 O   0  0  0
   -1.3071    8.2503    0.0000 N   0  0  0
   -1.3040    9.7511    0.0000 C   0  0  0
   -0.0032   10.4997    0.0000 N   0  0  0
    0.0020   11.9998    0.0000 C   0  0  0
    1.3036   12.7453    0.0000 C   0  0  0
    2.6001   11.9908    0.0000 O   0  0  0
    2.5949   10.4908    0.0000 C   0  0  0
    1.2933    9.7453    0.0000 C   0  0  0
   -0.0080    7.5003    0.0000 C   0  0  0
    1.0312    8.1004    0.0000 O   0  0  0
   -0.0080    6.0003    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
    0.0031   -3.0008    0.0000 C   0  0  0
    1.3039   -3.7494    0.0000 N   0  0  0
    1.3092   -5.2494    0.0000 C   0  0  0
    2.6108   -5.9949    0.0000 C   0  0  0
    3.9073   -5.2404    0.0000 O   0  0  0
    3.9021   -3.7404    0.0000 C   0  0  0
    2.6004   -2.9949    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 13 18  1
 11 19  1
 19 20  2
 19 21  1
  7 21  1
  4 22  1
 22 23  1
 23 24  2
 23 25  1
  2 25  1
 25 26  1
 26 27  1
 27 28  1
 28 29  1
 29 30  1
 30 31  1
 31 32  1
 27 32  1
M  END
> <Name>
Molecule4262

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4314

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2611

> <KregionPAH_Count>
0

> <Molecular_Weight>
452.50467

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4263
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  3
    2.3383    1.3500    0.0000 Br  0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
    0.0000    2.7000    0.0000 Br  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Br  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -2.3383   -1.3500    0.0000 Br  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 Br  0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
  5  7  1
  7  8  1
  9  7  1
  9 10  1
  9 11  1
 11  2  1
 11 12  1
M  END
> <Name>
Molecule4263

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4315

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
283

> <KregionPAH_Count>
0

> <Molecular_Weight>
513.08484

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
12

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4264
  MOLSOFT 08121118112D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 N   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 N   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 N   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.2393    0.5997    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
M  END
> <Name>
Molecule4264

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4316

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
495

> <KregionPAH_Count>
0

> <Molecular_Weight>
232.36952

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4267
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.5981    1.5000    0.0000 C   0  0  3
    3.8917    2.2500    0.0000 O   0  0  0
    2.5981    3.0000    0.0000 C   0  0  3
    1.2990    3.7500    0.0000 C   0  0  0
    1.2990    5.2500    0.0000 C   0  0  0
    0.0000    6.0000    0.0000 C   0  0  0
   -1.2991    5.2500    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  4  3  1
  4  5  1
  6  5  1
  4  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
  3 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  2 21  1
 16 21  1
M  END
> <Name>
Molecule4267

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4319

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3966

> <KregionPAH_Count>
0

> <Molecular_Weight>
272.34043

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4270
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -2.5955   -2.7031    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  7 10  2
  3 10  1
M  END
> <Name>
Molecule4270

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4322

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3929

> <KregionPAH_Count>
0

> <Molecular_Weight>
136.19428

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4272
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    6.2253   -8.1139    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    1.2925   -3.7494    0.0000 C   0  0  0
    0.2552   -3.1461    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
  6 14  1
 14 15  2
M  END
> <Name>
Molecule4272

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4324

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2310

> <KregionPAH_Count>
0

> <Molecular_Weight>
202.29212

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4273
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    3.9031    2.2508    0.0000 N   0  0  0
    4.9431    2.8494    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  4  9  1
  9 10  2
M  END
> <Name>
Molecule4273

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4325

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2607

> <KregionPAH_Count>
0

> <Molecular_Weight>
148.11732

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4275
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.9298   -5.8604    0.0000 C   0  0  0
    3.8917   -5.2586    0.0000 N   0  0  0
    2.8516   -5.8570    0.0000 C   0  0  0
    3.8934   -3.7577    0.0000 C   0  0  0
    2.5949   -3.0050    0.0000 C   0  0  0
    2.5966   -1.5042    0.0000 C   0  0  3
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8990   -0.7582    0.0000 C   0  0  0
    3.9042    0.7419    0.0000 C   0  0  0
    5.2058    1.4875    0.0000 C   0  0  0
    6.5023    0.7331    0.0000 C   0  0  0
    6.4972   -0.7669    0.0000 C   0  0  0
    5.1956   -1.5125    0.0000 N   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  6  5  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
  7 13  1
  6 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
M  END
> <Name>
Molecule4275

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
100

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4327

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
274.78846

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4276
  MOLSOFT 08121118112D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0031   -3.0008    0.0000 N   0  0  0
    1.3039   -3.7494    0.0000 C   0  0  0
    1.3092   -5.2494    0.0000 C   0  0  0
    2.6108   -5.9949    0.0000 C   0  0  0
    2.6150   -7.1949    0.0000 Cl  0  0  0
    3.9073   -5.2404    0.0000 N   0  0  0
    3.9021   -3.7404    0.0000 C   0  0  0
    5.1977   -2.9829    0.0000 S   0  0  0
    5.1903   -1.4820    0.0000 C   0  0  0
    6.4859   -0.7245    0.0000 C   0  0  0
    7.5283   -1.3191    0.0000 O   0  0  0
    6.4786    0.7763    0.0000 N   0  0  0
    7.7742    1.5339    0.0000 C   0  0  0
    7.7669    3.0347    0.0000 C   0  0  0
    8.8028    3.6404    0.0000 O   0  0  0
    2.6004   -2.9949    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 12 14  2
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  2
 18 20  1
 20 21  1
 21 22  1
 22 23  1
 15 24  2
 10 24  1
M  END
> <Name>
Molecule4276

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4328

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
748

> <KregionPAH_Count>
0

> <Molecular_Weight>
366.86565

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4278
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
M  END
> <Name>
Molecule4278

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4330

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2749

> <KregionPAH_Count>
0

> <Molecular_Weight>
136.57675

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4280
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
M  END
> <Name>
Molecule4280

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4332

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
237

> <KregionPAH_Count>
0

> <Molecular_Weight>
94.11124

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4281
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6432   -2.0994    0.0000 C   0  0  0
    2.6031   -1.5008    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    1.3000    0.7500    0.0000 C   0  0  3
    1.3000    1.9500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 N   0  3  0
    4.9394    0.1503    0.0000 O   0  0  0
    3.9000    1.9500    0.0000 O   0  5  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  4  6  1
  3  7  1
  7  8  2
  7  9  1
M  CHG  2   7   1   9  -1
M  END
> <Name>
Molecule4281

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4333

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1435

> <KregionPAH_Count>
0

> <Molecular_Weight>
133.14573

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4282
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6388   -2.1014    0.0000 O   0  0  0
    2.6000   -1.5007    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.2732   -0.7619    0.0000 C   0  0  0
    0.4081   -0.2604    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.4338    0.2503    0.0000 Br  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  1
  3  8  1
  8  9  1
M  END
> <Name>
Molecule4282

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4334

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1933

> <KregionPAH_Count>
0

> <Molecular_Weight>
261.9397

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4283
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.7889    0.0269    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 S   0  0  0
   -3.6187   -1.4919    0.0000 N   0  3  0
   -3.6251   -2.6919    0.0000 O   0  0  0
   -4.6549   -0.8867    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
  2 10  1
  7 11  1
 11 12  2
 11 13  1
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule4283

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4335

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4129

> <KregionPAH_Count>
0

> <Molecular_Weight>
195.1985

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4284
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.9863   -7.1749    0.0000 C   0  0  0
    1.2830   -6.2026    0.0000 C   0  0  0
    1.8954   -4.8324    0.0000 S   0  0  0
    3.0890   -4.7091    0.0000 O   0  0  0
    2.5992   -5.8044    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    2.3548    0.7651    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 N   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.6332   -2.2426    0.0000 N   0  3  0
   -2.8264   -2.1154    0.0000 O   0  0  0
   -1.1470   -3.3397    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  3  5  2
  3  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
  9 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
 14 16  1
M  CHG  2  14   1  16  -1
M  END
> <Name>
Molecule4284

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4336

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3103

> <KregionPAH_Count>
0

> <Molecular_Weight>
247.27151

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4286
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -3.9014    3.7484    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -1.3042    3.7556    0.0000 N   0  3  0
   -1.3079    4.9556    0.0000 O   0  0  0
   -0.2630    3.1591    0.0000 O   0  5  0
   -6.4987    3.7473    0.0000 N   0  3  0
   -6.4989    4.9473    0.0000 O   0  0  0
   -7.5380    3.1475    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  2
 16 18  1
 13 19  1
 19 20  2
 19 21  1
M  CHG  6   1  -1   2   1  16   1  18  -1  19   1  21  -1
M  END
> <Name>
Molecule4286

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4338

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
82

> <KregionPAH_Count>
0

> <Molecular_Weight>
289.20047

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
3

> <triazene_Count>
0

$$$$
Molecule4287
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  3  0
   -3.8969   -0.4545    0.0000 O   0  5  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -8.8378    3.5932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -6.4995    4.9432    0.0000 N   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  5  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  1
 17 19  2
 12 19  1
M  CHG  2  10   1  11  -1
M  END
> <Name>
Molecule4287

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4339

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2566

> <KregionPAH_Count>
0

> <Molecular_Weight>
256.30303

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4293
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 O   0  5  0
    3.8933   -3.7570    0.0000 N   0  3  0
    3.8916   -4.9570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4293

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4345

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
887

> <KregionPAH_Count>
0

> <Molecular_Weight>
149.14668

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4294
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  4  2  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  9 11  1
  4 11  1
M  END
> <Name>
Molecule4294

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4346

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1079

> <KregionPAH_Count>
0

> <Molecular_Weight>
150.21756

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4295
  MOLSOFT 08121118112D

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.2552   -3.1461    0.0000 C   0  0  0
    1.2925   -3.7494    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    4.9372   -1.3609    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 P   0  0  0
   -4.9395    1.3433    0.0000 O   0  0  0
   -3.8969   -0.4545    0.0000 O   0  0  0
   -4.9371    0.1435    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8934   -5.2570    0.0000 C   0  0  0
    5.1924   -6.0070    0.0000 C   0  0  0
    6.4915   -5.2571    0.0000 C   0  0  0
    7.7928   -6.0048    0.0000 O   0  0  0
    9.0914   -5.2526    0.0000 P   0  0  0
   10.1319   -5.8505    0.0000 O   0  0  0
    9.0894   -4.0526    0.0000 O   0  0  0
   10.1296   -4.6507    0.0000 O   0  0  0
    6.4915   -3.7571    0.0000 C   0  0  0
    5.1925   -3.0070    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  4  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 12 15  1
 10 16  1
 16 17  2
  7 17  1
  3 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  1
 23 24  2
 23 25  1
 23 26  1
 21 27  1
 27 28  2
 18 28  1
M  END
> <Name>
Molecule4295

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4347

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
716

> <KregionPAH_Count>
0

> <Molecular_Weight>
428.31

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4296
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -1.0744    2.3697    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -1.0542   -3.3479    0.0000 C   0  0  0
    0.0024   -3.9168    0.0000 O   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  1
  9 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 15 20  1
 20 21  2
  2 21  1
 12 21  1
M  END
> <Name>
Molecule4296

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4348

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
94

> <KregionPAH_Count>
0

> <Molecular_Weight>
272.34044

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4298
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.6729   -8.5142    0.0000 C   0  0  0
    2.1626   -7.4186    0.0000 C   0  0  0
    1.2830   -6.2026    0.0000 O   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    3.0890   -4.7091    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 N   0  3  0
   -1.0432    3.3727    0.0000 O   0  0  0
    1.0350    3.3761    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
  8 12  2
 10 13  1
 13 14  2
 13 15  1
M  CHG  2  13   1  15  -1
M  END
> <Name>
Molecule4298

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4350

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1604

> <KregionPAH_Count>
0

> <Molecular_Weight>
211.17146

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4299
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2327    5.1147    0.0000 C   0  0  0
    2.4327    5.1232    0.0000 C   0  0  0
    3.0250    6.1668    0.0000 O   0  0  0
    3.1918    3.8285    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    2.9760   -1.9598    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    4.2483    0.9031    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  8 13  1
 13 14  2
 14 15  1
 15 16  1
 15 17  2
  7 17  1
 17 18  1
  5 18  1
 18 19  1
M  END
> <Name>
Molecule4299

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4351

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3494

> <KregionPAH_Count>
0

> <Molecular_Weight>
254.28715

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4300
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.6000   -1.2000    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Cl  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  2  5  1
  5  6  1
M  END
> <Name>
Molecule4300

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4352

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1141

> <KregionPAH_Count>
0

> <Molecular_Weight>
128.98514

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4302
  MOLSOFT 08121118112D

 41 44  0  0  0  0  0  0  0  0999 V2000
   21.8918    7.8721    0.0000 C   0  0  0
   20.8457    7.2841    0.0000 C   0  0  0
   19.5542    8.0486    0.0000 C   0  0  0
   18.2459    7.3132    0.0000 C   0  0  0
   16.9544    8.0777    0.0000 C   0  0  0
   15.6461    7.3423    0.0000 C   0  0  0
   14.3546    8.1068    0.0000 C   0  0  0
   13.0463    7.3714    0.0000 C   0  0  0
   11.7548    8.1359    0.0000 C   0  0  0
   10.4465    7.4005    0.0000 C   0  0  0
   10.4331    6.2006    0.0000 O   0  0  0
    9.1550    8.1650    0.0000 O   0  0  0
    7.8467    7.4296    0.0000 C   0  0  0
    6.5551    8.1941    0.0000 C   0  0  0
    5.2468    7.4587    0.0000 N   0  0  0
    3.9549    8.2209    0.0000 C   0  0  0
    2.6489    7.4832    0.0000 C   0  0  0
    2.6346    5.9832    0.0000 N   0  0  0
    1.3293    5.2425    0.0000 C   0  0  0
    1.3173    3.7417    0.0000 C   0  0  0
    0.0120    3.0009    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 S   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    5.1965    1.5005    0.0000 C   0  0  0
    6.2361    0.9011    0.0000 F   0  0  0
    5.1961    2.7005    0.0000 F   0  0  0
    6.2355    2.1010    0.0000 F   0  0  0
    3.9266    5.2210    0.0000 C   0  0  0
    5.2327    5.9587    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 23 28  1
 28 29  1
 29 30  1
 30 31  2
 31 32  1
 32 33  2
 33 34  1
 34 35  2
 22 35  1
 30 35  1
 33 36  1
 36 37  1
 36 38  1
 36 39  1
 18 40  1
 40 41  1
 15 41  1
M  END
> <Name>
Molecule4302

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4354

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3271

> <KregionPAH_Count>
0

> <Molecular_Weight>
591.77086

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4304
  MOLSOFT 08121118112D

 30 34  0  0  0  0  0  0  0  0999 V2000
   -5.2638   -1.4394    0.0000 C   0  0  0
   -5.3079   -0.2402    0.0000 O   0  0  0
   -4.0500    0.5500    0.0000 C   0  0  0
   -4.0500    1.9800    0.0000 C   0  0  0
   -5.0568    2.6330    0.0000 Cl  0  0  0
   -2.9400    2.7000    0.0000 C   0  0  0
   -1.8400    1.9800    0.0000 C   0  0  0
   -1.8400    0.5500    0.0000 C   0  0  0
   -0.7300   -0.1500    0.0000 N   0  0  0
   -0.7300   -1.3500    0.0000 C   0  0  0
    0.3500    0.5500    0.0000 C   0  0  3
    1.4500   -0.1500    0.0000 N   0  0  0
    1.4500   -1.6800    0.0000 C   0  0  0
    0.4460   -2.3372    0.0000 O   0  0  0
    2.5700   -2.4000    0.0000 C   0  0  3
    2.5700   -3.6000    0.0000 C   0  0  0
    1.9500   -1.2700    0.0000 S   0  0  0
    3.3000   -0.5600    0.0000 S   0  0  0
    2.5700    0.5500    0.0000 C   0  0  3
    2.5700    1.9800    0.0000 C   0  0  3
    3.5740    2.6372    0.0000 O   0  0  0
    0.3500    1.9800    0.0000 C   0  0  3
    0.3500    3.1800    0.0000 O   0  0  0
    3.6700   -0.1500    0.0000 C   0  0  0
    4.6850    0.4901    0.0000 O   0  0  0
    3.6700   -1.6800    0.0000 N   0  0  0
    4.6768   -2.3330    0.0000 C   0  0  0
   -2.9400   -0.1500    0.0000 C   0  0  0
   -2.9403   -1.6543    0.0000 O   0  0  0
   -3.9793   -2.2548    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  4  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 11  9  1
 11 12  1
 12 13  1
 13 14  2
 15 13  1
 15 16  1
 15 17  1
 17 18  1
 19 18  1
 19 12  1
 19 20  1
 20 21  1
 20 22  1
 22  7  1
 11 22  1
 22 23  1
 19 24  1
 24 25  2
 24 26  1
 15 26  1
 26 27  1
  8 28  2
  3 28  1
 28 29  1
 29 30  1
M  END
> <Name>
Molecule4304

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4356

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4194

> <KregionPAH_Count>
0

> <Molecular_Weight>
473.95089

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4305
  MOLSOFT 08121118112D

 21 21  0  0  0  0  0  0  0  0999 V2000
   14.0386   -0.8781    0.0000 C   0  0  0
   13.0002   -1.4796    0.0000 C   0  0  0
   11.6990   -0.7319    0.0000 C   0  0  0
   10.4003   -1.4841    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  3
    9.0933    0.7644    0.0000 C   0  0  0
    8.0521    1.3611    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 O   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    5.2024   -2.6932    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  5  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  2
 14 20  1
 20 21  1
M  END
> <Name>
Molecule4305

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4357

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
31

> <KregionPAH_Count>
0

> <Molecular_Weight>
333.25008

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4306
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 N   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 N   0  0  0
    0.0000    1.2760    0.0000 N   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -2.3548    0.7651    0.0000 S   0  0  0
   -0.7500   -1.0323    0.0000 S   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  2  7  1
M  END
> <Name>
Molecule4306

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4358

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4063

> <KregionPAH_Count>
0

> <Molecular_Weight>
133.19531

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4309
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Cl  0  0  0
    3.6391   -0.6002    0.0000 Cl  0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  4  6  1
  4  7  1
M  END
> <Name>
Molecule4309

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
332

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4361

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
165.40302

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4310
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -3.6251    2.6919    0.0000 C   0  0  0
   -3.6187    1.4919    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.1812    2.6271    0.0000 C   0  0  0
    3.6500    2.9355    0.0000 C   0  0  0
    4.1182    4.3614    0.0000 N   0  0  0
    5.5870    4.6698    0.0000 C   0  0  0
    5.9614    5.8100    0.0000 O   0  0  0
    6.3875    3.7758    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 13 15  1
  9 16  1
  6 16  1
 16 17  2
  3 17  1
M  END
> <Name>
Molecule4310

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4362

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1479

> <KregionPAH_Count>
0

> <Molecular_Weight>
232.27834

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4311
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 C   0  0  0
    3.9031    2.2508    0.0000 N   0  0  0
    4.9431    2.8494    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  5 10  1
 10 11  2
M  END
> <Name>
Molecule4311

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4363

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2877

> <KregionPAH_Count>
0

> <Molecular_Weight>
158.15519

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4314
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 N   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 S   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  2  6  1
  6  7  1
M  END
> <Name>
Molecule4314

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
3

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4366

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
114.16884

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4315
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.0330   -4.0684    0.0000 O   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
   -3.6217    1.4865    0.0000 N   0  3  0
   -4.6560    0.8780    0.0000 O   0  0  0
   -3.6319    2.6865    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  4 12  1
  7 12  1
  9 13  1
 13 14  2
 13 15  1
M  CHG  2  13   1  15  -1
M  END
> <Name>
Molecule4315

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4367

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
593

> <KregionPAH_Count>
0

> <Molecular_Weight>
206.198

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4317
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
M  END
> <Name>
Molecule4317

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4369

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3444

> <KregionPAH_Count>
0

> <Molecular_Weight>
150.1745

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4318
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
   -5.5075    1.7075    0.0000 O   0  0  0
   -4.3418    1.9923    0.0000 N   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  3 16  1
 16 17  1
  6 17  1
 17 18  2
  9 18  1
 13 18  1
M  END
> <Name>
Molecule4318

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4370

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2514

> <KregionPAH_Count>
1

> <Molecular_Weight>
231.24876

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4320
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    2.6000   -1.2000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  1
  5  6  2
M  END
> <Name>
Molecule4320

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4372

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3758

> <KregionPAH_Count>
0

> <Molecular_Weight>
88.10842

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4321
  MOLSOFT 08121118112D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   11.6999    1.9500    0.0000 O   0  0  0
   12.9999    0.0000    0.0000 O   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.6393    0.5997    0.0000 C   0  0  0
   15.5999   -1.2000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  1
 15 16  1
 16 17  1
 16 18  1
M  END
> <Name>
Molecule4321

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4373

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1461

> <KregionPAH_Count>
0

> <Molecular_Weight>
258.35384

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4323
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -7.2420   -1.1658    0.0000 C   0  0  0
   -5.9406   -0.4182    0.0000 C   0  0  0
   -4.6420   -1.1706    0.0000 C   0  0  0
   -3.3407   -0.4229    0.0000 O   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
   -8.5406   -0.4135    0.0000 C   0  0  0
   -9.8420   -1.1611    0.0000 O   0  0  0
  -11.1406   -0.4088    0.0000 C   0  0  0
  -12.4419   -1.1564    0.0000 C   0  0  3
  -13.8628   -1.1107    0.0000 C   0  0  0
  -13.1128   -2.4097    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  7  8  1
  6  8  1
  1  9  1
  9 10  1
 10 11  1
 12 11  1
 12 13  1
 13 14  1
 12 14  1
M  END
> <Name>
Molecule4323

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4375

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3062

> <KregionPAH_Count>
0

> <Molecular_Weight>
202.24752

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
2

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4324
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    3.3606   -2.8684    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 O   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 S   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.6187   -1.4919    0.0000 O   0  0  0
   -3.6267   -2.9927    0.0000 C   0  0  0
   -4.9300   -3.7369    0.0000 C   0  0  3
   -5.6094   -4.9856    0.0000 C   0  0  0
   -6.3505   -3.6815    0.0000 O   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 12 11  1
 12 13  1
 13 14  1
 12 14  1
  9 15  1
 15 16  2
  3 16  1
  6 16  1
M  END
> <Name>
Molecule4324

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4376

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1469

> <KregionPAH_Count>
0

> <Molecular_Weight>
237.27494

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4325
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 N   0  3  0
    3.9000    1.9500    0.0000 O   0  5  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  4  6  1
  6  7  1
M  CHG  2   4   1   5  -1
M  END
> <Name>
Molecule4325

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4377

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2410

> <KregionPAH_Count>
0

> <Molecular_Weight>
102.135

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4327
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6384   -0.9011    0.0000 F   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    2.5984   -2.7004    0.0000 F   0  0  0
    3.6377   -2.1009    0.0000 F   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
  9 11  2
  5 11  1
M  END
> <Name>
Molecule4327

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4379

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1631

> <KregionPAH_Count>
0

> <Molecular_Weight>
180.55486

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4329
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  8 10  1
 10 11  2
 10 12  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4329

> <AcidHalide_Count>
1

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4381

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2250

> <KregionPAH_Count>
0

> <Molecular_Weight>
185.56456

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4331
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 S   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3070   -5.2502    0.0000 S   0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  0
   -3.9043   -5.2443    0.0000 C   0  0  0
   -5.2060   -5.9898    0.0000 C   0  0  0
   -5.2111   -7.4898    0.0000 C   0  0  0
   -3.9147   -8.2443    0.0000 C   0  0  0
   -2.6131   -7.4988    0.0000 C   0  0  0
   -1.5759   -8.1024    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
M  END
> <Name>
Molecule4331

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4383

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2633

> <KregionPAH_Count>
0

> <Molecular_Weight>
262.39366

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4333
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -4.7428    1.4191    0.0000 N   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
  5 13  1
 13 14  2
  2 14  1
M  END
> <Name>
Molecule4333

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4385

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3022

> <KregionPAH_Count>
0

> <Molecular_Weight>
181.23313

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4334
  MOLSOFT 08121118112D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 N   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.6393    0.5997    0.0000 N   0  0  0
   11.7030    2.2508    0.0000 N   0  0  0
   10.6648    2.8526    0.0000 O   0  0  0
   13.0038    2.9994    0.0000 N   0  0  0
   13.0063    4.1994    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 10 15  1
 15 16  1
 15 17  1
 17 18  2
M  END
> <Name>
Molecule4334

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4386

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3963

> <KregionPAH_Count>
0

> <Molecular_Weight>
262.35244

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4335
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
  7 16  1
 16 17  2
  4 17  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4335

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4387

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1089

> <KregionPAH_Count>
0

> <Molecular_Weight>
225.24264

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4337
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -6.5025   -0.7576    0.0000 C   0  0  0
   -7.8033   -1.5062    0.0000 O   0  0  0
   -7.8064   -3.0070    0.0000 C   0  0  0
   -8.8465   -3.6055    0.0000 O   0  0  0
   -6.7682   -3.6088    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  2
 20 22  1
M  END
> <Name>
Molecule4337

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4389

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2083

> <KregionPAH_Count>
0

> <Molecular_Weight>
297.35165

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4338
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
M  END
> <Name>
Molecule4338

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4390

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
110

> <KregionPAH_Count>
0

> <Molecular_Weight>
104.14758

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4339
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.8933   -3.7570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 P   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    3.8976   -0.7537    0.0000 C   0  0  0
    3.9019    0.7463    0.0000 C   0  0  0
    5.2031    1.4926    0.0000 C   0  0  0
    6.4999    0.7389    0.0000 C   0  0  0
    6.4957   -0.7611    0.0000 C   0  0  0
    5.1945   -1.5074    0.0000 C   0  0  0
    1.2925   -3.7494    0.0000 O   0  0  0
   -0.0048   -2.9949    0.0000 C   0  0  0
   -1.3078   -3.7380    0.0000 C   0  0  0
   -2.6030   -2.9813    0.0000 C   0  0  0
   -2.5952   -1.4813    0.0000 C   0  0  0
   -1.2922   -0.7381    0.0000 C   0  0  0
    0.0029   -1.4948    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    5.1876   -6.0124    0.0000 C   0  0  0
    5.1824   -7.5124    0.0000 C   0  0  0
    3.8808   -8.2579    0.0000 C   0  0  0
    2.5844   -7.5034    0.0000 C   0  0  0
    2.5895   -6.0034    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  2 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
  1 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
M  END
> <Name>
Molecule4339

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4393

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1297

> <KregionPAH_Count>
0

> <Molecular_Weight>
310.28366

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4340
  MOLSOFT 08121118112D

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 O   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   16.8999    1.9500    0.0000 O   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.7998    0.0000    0.0000 S   0  0  0
   22.0998    0.7500    0.0000 C   0  0  0
   23.3998    0.0000    0.0000 C   0  0  0
   24.6998    0.7500    0.0000 C   0  0  0
   24.6998    1.9500    0.0000 O   0  0  0
   25.9998    0.0000    0.0000 O   0  0  0
   27.2998    0.7500    0.0000 C   0  0  0
   28.5998    0.0000    0.0000 C   0  0  0
   29.8998    0.7500    0.0000 C   0  0  0
   31.1998    0.0000    0.0000 C   0  0  0
   32.4998    0.7500    0.0000 C   0  0  0
   33.7997    0.0000    0.0000 C   0  0  0
   35.0997    0.7500    0.0000 C   0  0  0
   36.3997    0.0000    0.0000 C   0  0  0
   37.6997    0.7500    0.0000 C   0  0  0
   38.9997    0.0000    0.0000 C   0  0  0
   40.2997    0.7500    0.0000 C   0  0  0
   41.3391    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 14 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  2
 21 23  1
 23 24  1
 24 25  1
 25 26  1
 26 27  1
 27 28  1
 28 29  1
 29 30  1
 30 31  1
 31 32  1
 32 33  1
 33 34  1
 34 35  1
M  END
> <Name>
Molecule4340

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4394

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
749

> <KregionPAH_Count>
0

> <Molecular_Weight>
514.84411

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4341
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.0890   -4.7091    0.0000 C   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    1.4057   -5.9280    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 O   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    3.1213   -2.0950    0.0000 O   0  0  0
    3.9996   -3.3120    0.0000 C   0  0  0
    5.1935   -3.1911    0.0000 O   0  0  0
    3.5077   -4.4066    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 N   0  3  0
   -1.0432    3.3727    0.0000 O   0  0  0
    1.0350    3.3761    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  5 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 10 14  2
 12 15  1
 15 16  2
 15 17  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule4341

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4395

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3197

> <KregionPAH_Count>
0

> <Molecular_Weight>
243.17026

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4342
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.9431    2.8494    0.0000 C   0  0  0
    3.9031    2.2508    0.0000 C   0  0  0
    3.9050    3.4508    0.0000 C   0  0  0
    2.8649    2.8526    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  1
  7  8  1
  5  9  1
  9 10  1
 10 11  1
M  END
> <Name>
Molecule4342

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4396

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1743

> <KregionPAH_Count>
0

> <Molecular_Weight>
161.24196

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4345
  MOLSOFT 08121118112D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.2395   -0.8917    0.0000 C   0  0  0
    5.2010   -1.4929    0.0000 C   0  0  0
    3.8999   -0.7448    0.0000 C   0  0  0
    2.6010   -1.4966    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
    0.0000    3.0008    0.0000 C   0  0  0
    1.0388    3.6015    0.0000 C   0  0  0
   -1.0394    3.6005    0.0000 C   0  0  0
   -0.0006    4.2008    0.0000 C   0  0  0
    2.6062   -2.9975    0.0000 C   0  0  0
    3.9077   -3.7433    0.0000 C   0  0  0
    3.9128   -5.2433    0.0000 C   0  0  0
    2.6163   -5.9977    0.0000 C   0  0  0
    2.6203   -7.1977    0.0000 O   0  0  0
    1.3147   -5.2521    0.0000 C   0  0  0
    1.3096   -3.7521    0.0000 C   0  0  0
    0.2683   -3.1557    0.0000 C   0  0  0
    5.2150   -5.9893    0.0000 C   0  0  0
    6.2526   -5.3864    0.0000 C   0  0  0
    5.2187   -7.1893    0.0000 C   0  0  0
    6.2560   -6.5863    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  2
  5 11  1
 11 12  1
  7 13  1
 13 14  1
 13 15  1
 13 16  1
  4 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 20 22  1
 22 23  2
 17 23  1
 23 24  1
 19 25  1
 25 26  1
 25 27  1
 25 28  1
M  END
> <Name>
Molecule4345

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4399

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3215

> <KregionPAH_Count>
0

> <Molecular_Weight>
382.57871

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4346
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.5981    1.5000    0.0000 C   0  0  0
    2.5981    3.0000    0.0000 C   0  0  0
    1.2990    3.7500    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  3
   -5.1935   -0.0047    0.0000 O   0  0  0
   -5.1962   -1.5000    0.0000 C   0  0  3
   -5.1961   -3.0000    0.0000 C   0  0  3
   -6.2354   -3.6000    0.0000 O   0  0  0
   -3.8971   -3.7500    0.0000 C   0  0  3
   -3.8971   -4.9500    0.0000 O   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  4  9  1
  9 10  2
 10 11  1
 11 12  2
 13 12  1
 13 14  1
 15 14  1
 13 15  1
 15 16  1
 16 17  1
 16 18  1
 18 19  1
 18 20  1
 12 20  1
 20 21  2
 21 22  1
 22 23  2
  3 23  1
 11 23  1
M  END
> <Name>
Molecule4346

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4400

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
476

> <KregionPAH_Count>
0

> <Molecular_Weight>
306.35512

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4348
  MOLSOFT 08121118112D

 24 28  0  0  0  0  0  0  0  0999 V2000
    3.9217   -1.7533    0.0000 O   0  5  0
    3.7550   -0.5649    0.0000 N   0  3  0
    4.7011    0.1733    0.0000 O   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 N   0  3  0
   -2.8092   -4.4193    0.0000 O   0  5  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 11 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  2
 20 21  1
 21 22  2
  4 22  1
 22 23  1
  7 23  1
 23 24  2
 10 24  1
 19 24  1
M  CHG  4   1  -1   2   1  17   1  18  -1
M  END
> <Name>
Molecule4348

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4402

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2812

> <KregionPAH_Count>
0

> <Molecular_Weight>
314.29429

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4349
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.4527    3.3051    0.0000 C   0  0  0
    4.1948    2.6347    0.0000 C   0  0  3
    5.6240    3.0478    0.0000 C   0  0  0
    6.0074    4.4989    0.0000 N   0  0  0
    7.3926    5.0382    0.0000 C   0  0  0
    7.2890    6.5346    0.0000 C   0  0  0
    5.8338    6.8985    0.0000 N   0  0  0
    5.0380    5.6270    0.0000 N   0  0  0
    5.1654    1.5080    0.0000 C   0  0  3
    4.4028    0.2427    0.0000 N   0  0  0
    2.9467    0.5893    0.0000 C   0  0  3
    2.5654   -0.9014    0.0000 C   0  0  0
    4.0387   -1.2480    0.0000 C   0  0  0
    4.6661   -2.2710    0.0000 O   0  0  0
    2.8254    2.0454    0.0000 S   0  0  0
    2.8578    3.0449    0.0000 O   0  0  0
    1.7851    1.4473    0.0000 O   0  0  0
    6.6590    1.6292    0.0000 C   0  0  0
    7.3417    0.6422    0.0000 O   0  0  0
    7.1727    2.7136    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  4  8  1
  2  9  1
  9 10  1
 11 10  1
 11 12  1
 12 13  1
 10 13  1
 13 14  2
 11 15  1
  2 15  1
 15 16  2
 15 17  2
  9 18  1
 18 19  2
 18 20  1
M  END
> <Name>
Molecule4349

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4403

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3

> <KregionPAH_Count>
0

> <Molecular_Weight>
300.29108

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4352
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 C   0  0  0
    4.9391    1.3502    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  4  6  1
  4  7  1
M  END
> <Name>
Molecule4352

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4406

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2009

> <KregionPAH_Count>
0

> <Molecular_Weight>
102.17476

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4353
  MOLSOFT 08121118112D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -3.6177    5.8599    0.0000 O   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
    0.0107    3.7458    0.0000 C   0  0  0
    0.0149    5.2466    0.0000 C   0  0  0
    1.0554    5.8443    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 N   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -3.9086   -1.5029    0.0000 C   0  0  0
   -4.0476   -2.9835    0.0000 C   0  0  0
   -5.5150   -3.2942    0.0000 C   0  0  0
   -6.2640   -1.9946    0.0000 C   0  0  0
   -5.2594   -0.8807    0.0000 S   0  0  0
   -7.7536   -1.8337    0.0000 N   0  3  0
   -8.2392   -0.7364    0.0000 O   0  0  0
   -8.4614   -2.8027    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  4  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  8 17  1
 12 17  1
 10 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 18 22  1
 21 23  1
 23 24  2
 23 25  1
M  CHG  2  23   1  25  -1
M  END
> <Name>
Molecule4353

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4407

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1356

> <KregionPAH_Count>
0

> <Molecular_Weight>
360.38764

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4354
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 Cl  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
M  END
> <Name>
Molecule4354

> <AcidHalide_Count>
1

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4408

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
385

> <KregionPAH_Count>
0

> <Molecular_Weight>
154.59358

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4355
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -1.2089   -3.2403    0.0000 C   0  0  0
   -1.1982   -2.0403    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  3
   -3.7982   -2.0150    0.0000 C   0  0  0
   -5.0910   -1.2526    0.0000 C   0  0  0
   -6.1360   -1.8424    0.0000 O   0  0  0
   -5.0795   -0.0527    0.0000 O   0  0  0
   -3.7006   -0.6045    0.0000 O   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4670   -2.8205    0.0000 C   0  0  3
    1.4251   -3.4159    0.0000 C   0  0  0
    3.5033   -3.4255    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  3  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
  3 12  1
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 11 19  1
 14 19  1
 20 15  1
 20 21  1
 20 22  1
M  END
> <Name>
Molecule4355

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4409

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1380

> <KregionPAH_Count>
0

> <Molecular_Weight>
303.35294

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4356
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 Br  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
M  END
> <Name>
Molecule4356

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4410

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3020

> <KregionPAH_Count>
0

> <Molecular_Weight>
199.04457

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4358
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.0432   -3.5994    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  1
M  END
> <Name>
Molecule4358

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4412

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3358

> <KregionPAH_Count>
0

> <Molecular_Weight>
123.15246

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4359
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0
   -1.3070    5.2502    0.0000 C   0  0  0
   -2.3471    5.8487    0.0000 O   0  0  0
   -0.2688    5.8520    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  8 10  1
  5 11  2
 11 12  1
 12 13  2
  3 13  1
 13 14  1
M  END
> <Name>
Molecule4359

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4413

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
795

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.184

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4361
  MOLSOFT 08121118112D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -0.6396    2.2768    0.0000 C   0  0  0
   -0.6429    1.0768    0.0000 N   0  0  0
   -1.9447    0.3214    0.0000 C   0  0  0
   -3.2465    1.0768    0.0000 C   0  0  0
   -4.5483    0.3214    0.0000 C   0  0  0
   -4.5483   -1.1732    0.0000 C   0  0  0
   -3.2465   -1.9125    0.0000 C   0  0  0
   -1.9447   -1.1732    0.0000 C   0  0  0
   -0.6429   -1.9125    0.0000 C   0  0  0
   -0.6397   -3.1125    0.0000 O   0  0  0
    0.6429   -1.1732    0.0000 C   0  0  0
    1.9447   -1.9125    0.0000 C   0  0  0
    1.9447   -3.1125    0.0000 O   0  0  0
    3.2465   -1.1732    0.0000 C   0  0  0
    3.2465    0.3214    0.0000 C   0  0  0
    4.3876    1.3661    0.0000 O   0  0  0
    3.7608    2.6840    0.0000 C   0  0  3
    2.2822    2.5875    0.0000 C   0  0  0
    1.9447    1.0768    0.0000 C   0  0  0
    0.6429    0.3214    0.0000 C   0  0  0
    4.5242    3.9744    0.0000 C   0  0  3
    3.9333    5.0189    0.0000 C   0  0  0
    5.6829    3.2132    0.0000 C   0  0  0
    5.6974    4.7131    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
 15 16  1
 17 16  1
 17 18  1
 18 19  1
 15 19  1
 19 20  2
  2 20  1
 11 20  1
 17 21  1
 21 22  1
 21 23  1
 23 24  1
 21 24  1
M  END
> <Name>
Molecule4361

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4415

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
10

> <KregionPAH_Count>
0

> <Molecular_Weight>
323.34257

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4362
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    3.6439    3.3611    0.0000 O   0  0  0
    3.0300    2.3300    0.0000 C   0  0  0
    1.6300    2.3600    0.0000 C   0  0  0
    0.9300    1.1400    0.0000 C   0  0  0
   -0.4400    0.8600    0.0000 C   0  0  0
   -1.6400    1.5400    0.0000 C   0  0  0
   -2.8200    0.8500    0.0000 C   0  0  0
   -4.0400    1.5300    0.0000 C   0  0  0
   -5.2400    0.8500    0.0000 C   0  0  0
   -5.2400   -0.9600    0.0000 C   0  0  0
   -4.0100   -1.6600    0.0000 C   0  0  0
   -2.8200   -0.9500    0.0000 C   0  0  0
   -1.6200   -1.6600    0.0000 C   0  0  0
   -0.4200   -0.9500    0.0000 C   0  0  0
    0.9200   -1.2600    0.0000 C   0  0  0
    1.6100   -2.4500    0.0000 C   0  0  0
    2.9900   -2.4800    0.0000 C   0  0  0
    3.7100   -1.2800    0.0000 C   0  0  0
    3.0200    0.0000    0.0000 C   0  0  0
    3.7200    1.1200    0.0000 C   0  0  0
    4.9198    1.0958    0.0000 O   0  0  0
    1.6200    0.0000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  2
  5 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  1
  2 20  1
 20 21  2
 19 22  2
  4 22  1
 15 22  1
M  END
> <Name>
Molecule4362

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4416

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
194

> <KregionPAH_Count>
0

> <Molecular_Weight>
282.29219

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4364
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 C   0  0  0
    3.6391   -0.6002    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  1
  3  6  1
M  END
> <Name>
Molecule4364

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4418

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1848

> <KregionPAH_Count>
0

> <Molecular_Weight>
86.17536

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4365
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
   -2.7473    1.3906    0.0000 C   0  0  0
   -2.7473    2.8830    0.0000 C   0  0  0
   -1.4245    3.6292    0.0000 C   0  0  0
    0.0000    2.8830    0.0000 C   0  0  0
    0.0000    1.3906    0.0000 C   0  0  0
   -1.4245    0.6784    0.0000 C   0  0  0
    1.1532    0.6444    0.0000 C   0  0  0
    2.4760    1.3906    0.0000 C   0  0  0
    2.4760    2.8830    0.0000 C   0  0  0
    1.1532    3.5953    0.0000 C   0  0  0
    1.1532    5.1216    0.0000 C   0  0  0
    2.5099    5.8338    0.0000 C   0  0  0
    3.7988    5.0877    0.0000 C   0  0  0
    5.1216    5.7999    0.0000 C   0  0  0
    5.1555    7.2923    0.0000 C   0  0  0
    6.4783    8.0046    0.0000 C   0  0  0
    7.7672    7.2245    0.0000 C   0  0  0
    7.7672    5.7321    0.0000 C   0  0  0
    6.4104    5.0198    0.0000 C   0  0  0
    6.3765    3.5274    0.0000 C   0  0  0
    5.0537    2.8152    0.0000 C   0  0  0
    3.7649    3.5614    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
  4 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 14 19  1
 19 20  2
 20 21  1
 21 22  2
  9 22  1
 13 22  1
M  END
> <Name>
Molecule4365

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
3

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4419

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2060

> <KregionPAH_Count>
0

> <Molecular_Weight>
278.34656

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
3

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4366
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -1.1105   -4.4061    0.0000 O   0  5  0
   -2.1451   -3.7981    0.0000 N   0  3  0
   -3.1887   -4.3905    0.0000 O   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -0.8477    2.9320    0.0000 N   0  3  0
   -0.8544    4.1320    0.0000 O   0  0  0
   -1.8838    2.3266    0.0000 O   0  5  0
    3.0410   -2.3153    0.0000 N   0  3  0
    3.0274   -3.5152    0.0000 O   0  0  0
    4.0871   -1.7275    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  8 17  1
 12 17  1
 16 18  1
 18 19  2
 18 20  1
 11 21  1
 21 22  2
 21 23  1
M  CHG  6   1  -1   2   1  18   1  20  -1  21   1  23  -1
M  END
> <Name>
Molecule4366

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4420

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1750

> <KregionPAH_Count>
0

> <Molecular_Weight>
313.22187

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
3

> <triazene_Count>
0

$$$$
Molecule4367
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
    3.9031    2.2508    0.0000 N   0  0  0
    4.9431    2.8494    0.0000 O   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  1
  5 11  1
 11 12  2
M  END
> <Name>
Molecule4367

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4421

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3770

> <KregionPAH_Count>
0

> <Molecular_Weight>
178.18636

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4368
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    7.5395   -1.3388    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    6.4969    0.4591    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
M  END
> <Name>
Molecule4368

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4422

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2469

> <KregionPAH_Count>
0

> <Molecular_Weight>
193.2423

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4370
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.3747   -0.3940    0.0000 C   0  0  0
    2.2412    0.0000    0.0000 C   0  0  3
    2.0785    1.3917    0.0000 C   0  0  0
    0.8676    2.2593    0.0000 C   0  0  0
   -0.5422    1.8255    0.0000 C   0  0  3
   -1.1025    0.4157    0.0000 C   0  0  3
   -2.5846    0.5061    0.0000 O   0  0  0
   -2.9822    1.9701    0.0000 C   0  0  0
   -4.1044    2.3952    0.0000 O   0  0  0
   -1.7171    2.8015    0.0000 C   0  0  0
   -1.6500    3.9996    0.0000 C   0  0  0
   -0.3434   -0.8676    0.0000 C   0  0  3
   -1.5421   -0.9226    0.0000 C   0  0  0
    1.1567   -1.0845    0.0000 C   0  0  3
    1.4098   -2.5665    0.0000 C   0  0  0
    0.1084   -3.2895    0.0000 C   0  0  0
   -0.9941   -2.2412    0.0000 C   0  0  0
   -2.1738   -2.4609    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
  5 10  1
 10 11  2
  6 12  1
 12 13  1
 12 14  1
  2 14  1
 14 15  1
 15 16  2
 16 17  1
 12 17  1
 17 18  2
M  END
> <Name>
Molecule4370

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4424

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1865

> <KregionPAH_Count>
0

> <Molecular_Weight>
246.30162

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4371
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    3.9217   -1.7533    0.0000 O   0  5  0
    3.7550   -0.5649    0.0000 N   0  3  0
    4.7011    0.1733    0.0000 O   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 11 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  4 21  1
 21 22  1
  7 22  1
 22 23  2
 10 23  1
 18 23  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4371

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4425

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1080

> <KregionPAH_Count>
0

> <Molecular_Weight>
297.30683

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4373
  MOLSOFT 08121118112D

 26 30  0  0  0  0  0  0  0  0999 V2000
    2.9973    3.9844    0.0000 O   0  5  0
    3.6436    2.9734    0.0000 N   0  3  0
    4.8424    3.0280    0.0000 O   0  0  0
    2.9511    1.6395    0.0000 C   0  0  0
    3.8256    0.4372    0.0000 C   0  0  0
    3.0604   -0.8526    0.0000 C   0  0  0
    1.4865   -0.9181    0.0000 C   0  0  0
    0.7214   -2.2079    0.0000 C   0  0  0
    1.4428   -3.5195    0.0000 C   0  0  0
    0.7214   -4.8311    0.0000 C   0  0  0
   -0.7870   -4.7874    0.0000 C   0  0  0
   -1.5302   -3.4758    0.0000 C   0  0  0
   -0.7651   -2.2079    0.0000 C   0  0  0
   -1.5084   -0.8963    0.0000 C   0  0  0
   -2.9074   -0.8526    0.0000 C   0  0  0
   -3.8474    0.4372    0.0000 C   0  0  0
   -2.8418    1.7488    0.0000 C   0  0  0
   -1.5084    1.7051    0.0000 C   0  0  0
   -0.7433    2.9949    0.0000 C   0  0  0
    0.7651    2.9949    0.0000 C   0  0  0
    1.5084    1.6832    0.0000 C   0  0  0
    0.7433    0.3716    0.0000 C   0  0  0
   -0.7433    0.3935    0.0000 C   0  0  0
   -3.5565   -2.2077    0.0000 N   0  3  0
   -4.7528   -2.3016    0.0000 O   0  0  0
   -2.8773   -3.1970    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  4 21  1
 21 22  1
  7 22  1
 22 23  2
 14 23  1
 18 23  1
 15 24  1
 24 25  2
 24 26  1
M  CHG  4   1  -1   2   1  24   1  26  -1
M  END
> <Name>
Molecule4373

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4427

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2443

> <KregionPAH_Count>
0

> <Molecular_Weight>
342.30439

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
5

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule4375
  MOLSOFT 08121118112D

 23 28  0  0  0  0  0  0  0  0999 V2000
    2.5926    0.0000    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -5.1962    1.5000    0.0000 C   0  0  0
   -5.1962    3.0000    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -1.2991    5.2500    0.0000 C   0  0  0
    0.0000    6.0000    0.0000 C   0  0  0
    1.2990    5.2500    0.0000 C   0  0  0
    1.2990    3.7500    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  1  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
  5 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
  4 23  1
 18 23  1
M  END
> <Name>
Molecule4375

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4429

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
284

> <KregionPAH_Count>
0

> <Molecular_Weight>
293.3612

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4377
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -3.8550    3.0181    0.0000 C   0  0  0
   -3.2691    1.9709    0.0000 C   0  0  0
   -3.8948    0.6257    0.0000 N   0  0  0
   -2.7999   -0.3598    0.0000 C   0  0  0
   -2.7999   -1.8770    0.0000 C   0  0  0
   -1.4860   -2.6434    0.0000 C   0  0  0
   -0.1877   -1.8770    0.0000 C   0  0  0
    1.0949   -2.6434    0.0000 C   0  0  0
    2.4088   -1.8770    0.0000 C   0  0  0
    2.4088   -0.3598    0.0000 C   0  0  0
    3.7071    0.3910    0.0000 C   0  0  0
    3.7071    1.8770    0.0000 C   0  0  0
    2.3775    2.6434    0.0000 C   0  0  0
    2.3681    3.8434    0.0000 O   0  0  0
    1.0949    1.8770    0.0000 C   0  0  0
    1.0949    0.3910    0.0000 C   0  0  0
   -0.1877   -0.3598    0.0000 C   0  0  0
   -1.4860    0.3910    0.0000 C   0  0  0
   -1.7832    1.7988    0.0000 N   0  0  0
   -0.9749    2.6858    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
 10 16  1
 16 17  1
  7 17  1
 17 18  2
  4 18  1
 18 19  1
  2 19  1
 19 20  1
M  END
> <Name>
Molecule4377

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4431

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
77

> <KregionPAH_Count>
1

> <Molecular_Weight>
262.30586

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4380
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
   -2.5973    1.5031    0.0000 N   0  3  0
   -2.5956    2.7031    0.0000 O   0  0  0
   -3.6375    0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  8 10  1
 10 11  2
 10 12  1
  7 13  1
 13 14  2
 13 15  1
M  CHG  4  10   1  12  -1  13   1  15  -1
M  END
> <Name>
Molecule4380

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4434

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1828

> <KregionPAH_Count>
0

> <Molecular_Weight>
212.11646

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule4381
  MOLSOFT 08121118112D

 19 18  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 S   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
    9.0999    1.9500    0.0000 Cl  0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.7393    0.1503    0.0000 Cl  0  0  0
   11.6999    1.9500    0.0000 Cl  0  0  0
   10.3999   -1.2000    0.0000 Cl  0  0  0
    7.7999   -1.2000    0.0000 Cl  0  0  0
    3.9031    2.2508    0.0000 C   0  0  0
    4.9431    2.8494    0.0000 O   0  0  0
    2.8649    2.8526    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
 12 13  1
 12 14  1
 11 15  1
  8 16  1
  5 17  1
 17 18  2
 17 19  1
M  END
> <Name>
Molecule4381

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4435

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
204

> <KregionPAH_Count>
0

> <Molecular_Weight>
387.49471

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
9

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4382
  MOLSOFT 08121118112D

 17 20  0  0  0  0  0  0  0  0999 V2000
   -4.1271    1.7806    0.0000 C   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 15 16  1
  5 16  1
 16 17  2
  8 17  1
 12 17  1
M  END
> <Name>
Molecule4382

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4436

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3588

> <KregionPAH_Count>
1

> <Molecular_Weight>
216.27718

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4383
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  3  0
    3.6394    0.5997    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 O   0  5  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
M  CHG  2   4   1   6  -1
M  END
> <Name>
Molecule4383

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4437

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2777

> <KregionPAH_Count>
0

> <Molecular_Weight>
90.08124

> <N_nitro_Count>
1

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4384
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.5291   -1.3672    0.0000 N   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -5.1862   -2.7091    0.0000 Cl  0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  1
 12 14  2
  7 14  1
  5 15  1
 15 16  2
  2 16  1
 16 17  1
M  END
> <Name>
Molecule4384

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4438

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3158

> <KregionPAH_Count>
0

> <Molecular_Weight>
267.15378

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4387
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -3.8969   -0.4545    0.0000 O   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.5517    0.8722    0.0000 C   0  0  0
   -7.5554    1.9869    0.0000 S   0  0  0
   -6.8054    3.2859    0.0000 C   0  0  0
   -5.3382    2.9741    0.0000 C   0  0  0
   -7.4120    4.6559    0.0000 N   0  3  0
   -6.7053    5.6257    0.0000 O   0  0  0
   -8.6052    4.7834    0.0000 O   0  5  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  2
  9 13  1
 12 14  1
 14 15  2
 14 16  1
  5 17  1
 17 18  2
  2 18  1
M  CHG  2  14   1  16  -1
M  END
> <Name>
Molecule4387

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4441

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3456

> <KregionPAH_Count>
0

> <Molecular_Weight>
262.2844

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4388
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -6.2586    0.1953    0.0000 O   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  3
   -4.4900   -1.3800    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  3
   -4.5563    2.3639    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  9 18  1
 13 18  1
 19  6  1
  2 19  1
 19 20  1
M  END
> <Name>
Molecule4388

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4442

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
406

> <KregionPAH_Count>
0

> <Molecular_Weight>
262.30256

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4389
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.2607    0.0000 O   0  0  0
    0.0000   -1.0607    0.0000 C   0  0  0
    1.0607    0.0000    0.0000 C   0  0  0
    2.2607    0.0000    0.0000 O   0  0  0
    0.0000    1.0607    0.0000 C   0  0  0
    0.0000    2.2607    0.0000 O   0  0  0
   -1.0607    0.0000    0.0000 C   0  0  0
   -2.2607    0.0000    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  5  7  2
  2  7  1
  7  8  1
M  END
> <Name>
Molecule4389

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4443

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1608

> <KregionPAH_Count>
0

> <Molecular_Weight>
114.05628

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4390
  MOLSOFT 08121118112D

 39 43  0  0  0  0  0  0  0  0999 V2000
    2.0413    2.9885    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    0.8030    2.5185    0.0000 C   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3
    0.8030   -0.3650    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 N   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -5.2209   -2.4390    0.0000 O   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3
   -1.6930    0.8167    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    4.5625    0.3285    0.0000 C   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    3.3007    4.0378    0.0000 O   0  0  0
    4.5988    4.7911    0.0000 C   0  0  0
    5.6392    4.1931    0.0000 O   0  0  0
    4.5964    6.2919    0.0000 C   0  0  0
    5.8945    7.0453    0.0000 C   0  0  0
    5.8920    8.5461    0.0000 C   0  0  0
    7.1901    9.2994    0.0000 C   0  0  0
    7.1899   10.7994    0.0000 C   0  0  0
    8.4888   11.5497    0.0000 C   0  0  0
    9.7879   10.8000    0.0000 C   0  0  0
    9.7883    9.3000    0.0000 C   0  0  0
    8.4894    8.5497    0.0000 C   0  0  0
   11.0891   11.5480    0.0000 N   0  0  0
   12.3879   10.7960    0.0000 C   0  0  0
   13.6891   11.5440    0.0000 C   0  0  0
   14.7276   10.9428    0.0000 Cl  0  0  0
   11.0945   13.0488    0.0000 C   0  0  0
   12.3964   13.7954    0.0000 C   0  0  0
   12.4007   14.9954    0.0000 Cl  0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  1
 15 14  1
  5 15  1
 15  9  1
 15 16  1
  6 17  1
  2 17  1
 17 18  1
 18 19  1
 20 19  1
  2 20  1
 20 21  1
 21 22  1
 22 23  2
 22 24  1
 24 25  1
 25 26  1
 26 27  1
 27 28  2
 28 29  1
 29 30  2
 30 31  1
 31 32  2
 27 32  1
 30 33  1
 33 34  1
 34 35  1
 35 36  1
 33 37  1
 37 38  1
 38 39  1
M  END
> <Name>
Molecule4390

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4444

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1563

> <KregionPAH_Count>
0

> <Molecular_Weight>
575.60936

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
2

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
2

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4392
  MOLSOFT 08121118112D

 25 29  0  0  0  0  0  0  0  0999 V2000
    7.5216   -7.1164    0.0000 C   0  0  0
    6.4031   -6.6817    0.0000 C   0  0  0
    5.2335   -7.6210    0.0000 C   0  0  0
    3.8354   -7.0777    0.0000 C   0  0  0
    3.6068   -5.5952    0.0000 C   0  0  0
    4.7764   -4.6560    0.0000 C   0  0  0
    6.1745   -5.1993    0.0000 C   0  0  0
    2.2079   -5.0516    0.0000 S   0  0  0
    1.2725   -5.8033    0.0000 O   0  0  0
    2.3909   -6.2376    0.0000 O   0  0  0
    1.9800   -3.5800    0.0000 N   0  0  0
    2.5400   -2.1300    0.0000 C   0  0  3
    1.0100   -2.3700    0.0000 C   0  0  3
    0.0900   -1.1500    0.0000 C   0  0  0
   -1.4500   -1.4000    0.0000 C   0  0  0
   -2.4300   -0.2100    0.0000 C   0  0  0
   -1.8700    1.2000    0.0000 C   0  0  0
   -0.3200    1.4400    0.0000 C   0  0  0
    0.5700    0.2700    0.0000 C   0  0  0
    2.1200    0.5100    0.0000 C   0  0  0
    2.6800    1.9200    0.0000 C   0  0  0
    4.2100    2.1600    0.0000 C   0  0  0
    5.1800    0.9500    0.0000 C   0  0  0
    4.6300   -0.4300    0.0000 C   0  0  0
    3.1000   -0.6700    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  8 10  2
  8 11  1
 12 11  1
 12 13  1
 13 11  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 12 25  1
 20 25  1
M  END
> <Name>
Molecule4392

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4446

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2536

> <KregionPAH_Count>
0

> <Molecular_Weight>
347.43018

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4393
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -2.3272    3.6028    0.0000 O   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  3  0
   -1.2928   -2.6973    0.0000 O   0  5  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  3 13  1
  8 13  1
M  CHG  2   6   1   7  -1
M  END
> <Name>
Molecule4393

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4447

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3070

> <KregionPAH_Count>
0

> <Molecular_Weight>
176.17201

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4395
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -5.7602    0.2253    0.0000 O   0  5  0
   -4.7022    0.7916    0.0000 N   0  3  0
   -4.6640    1.9910    0.0000 O   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8477    2.9320    0.0000 N   0  3  0
   -0.8544    4.1320    0.0000 O   0  0  0
   -1.8838    2.3266    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
  7 16  1
 16 17  2
  4 17  1
 14 18  1
 18 19  2
 18 20  1
M  CHG  4   1  -1   2   1  18   1  20  -1
M  END
> <Name>
Molecule4395

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4449

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
597

> <KregionPAH_Count>
1

> <Molecular_Weight>
268.22431

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule4399
  MOLSOFT 08121118112D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -0.6543   -7.9876    0.0000 C   0  0  0
    0.4017   -8.5576    0.0000 C   0  0  0
    1.6799   -7.7711    0.0000 N   0  0  0
    3.0014   -8.4825    0.0000 C   0  0  0
    3.0470   -9.9827    0.0000 C   0  0  0
    4.1036  -10.5515    0.0000 Cl  0  0  0
    1.6343   -6.2710    0.0000 C   0  0  0
    0.3129   -5.5595    0.0000 C   0  0  0
    0.2673   -4.0594    0.0000 C   0  0  0
   -1.0542   -3.3479    0.0000 N   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 N   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  3  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 12 17  1
 17 18  2
 18 19  1
 19 20  2
 11 20  1
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 19 28  1
 23 28  1
M  END
> <Name>
Molecule4399

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4453

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2402

> <KregionPAH_Count>
0

> <Molecular_Weight>
391.93634

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4400
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -3.0008    0.0000 C   0  0  0
    0.0000   -4.2008    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
  8  9  1
  9 10  3
M  END
> <Name>
Molecule4400

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4454

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3816

> <KregionPAH_Count>
0

> <Molecular_Weight>
172.01142

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4401
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
    1.6086    4.8519    0.0000 O   0  5  0
    0.4476    4.5485    0.0000 N   0  3  0
   -0.3954    5.4025    0.0000 O   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  4 17  1
 17 18  1
 13 18  1
 18 19  2
  6 19  1
 10 19  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4401

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4455

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1447

> <KregionPAH_Count>
1

> <Molecular_Weight>
247.24816

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4407
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 N   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -0.0079   -6.0003    0.0000 C   0  0  0
   -0.0080   -7.5003    0.0000 C   0  0  0
   -1.3070   -8.2503    0.0000 C   0  0  0
   -1.3071   -9.4503    0.0000 N   0  0  0
   -2.6060   -7.5003    0.0000 C   0  0  0
   -3.6453   -8.1003    0.0000 C   0  0  0
   -2.6060   -6.0003    0.0000 C   0  0  0
   -3.6452   -5.4003    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  1
 15 17  2
 10 17  1
 17 18  1
M  END
> <Name>
Molecule4407

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4461

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2696

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.30363

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4408
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.2446    3.5916    0.0000 N   0  0  0
   -1.2876    2.9981    0.0000 S   0  0  0
   -2.3229    3.6049    0.0000 O   0  0  0
   -1.2799    4.1981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  5 14  1
  9 14  1
M  END
> <Name>
Molecule4408

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4462

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3688

> <KregionPAH_Count>
0

> <Molecular_Weight>
208.23701

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4409
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 C   0  0  0
   -2.5996    2.7004    0.0000 F   0  0  0
   -3.6378    0.9001    0.0000 F   0  0  0
   -3.6383    2.0999    0.0000 F   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  1
  9 11  1
  9 12  1
M  END
> <Name>
Molecule4409

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4463

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1609

> <KregionPAH_Count>
0

> <Molecular_Weight>
176.13578

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4410
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  6  8  1
  8  9  1
  8 10  2
  2 10  1
M  END
> <Name>
Molecule4410

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4464

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1558

> <KregionPAH_Count>
0

> <Molecular_Weight>
215.89208

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4411
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
   -0.9991    2.7132    0.0000 S   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  2 10  2
  6 10  1
M  END
> <Name>
Molecule4411

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4465

> <Kazius>
1

> <KaziusExpAmes>
1
1

> <KaziusIndex>
2476
4095

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.17705

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4412
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
   -1.2990   -4.9500    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -3.8971   -3.7500    0.0000 C   0  0  0
   -3.8971   -5.2500    0.0000 C   0  0  3
   -3.8998   -6.7453    0.0000 O   0  0  0
   -5.1962   -6.0000    0.0000 C   0  0  3
   -6.4952   -5.2500    0.0000 C   0  0  3
   -7.5344   -5.8500    0.0000 O   0  0  0
   -6.4952   -3.7500    0.0000 C   0  0  3
   -7.5344   -3.1500    0.0000 O   0  0  0
   -5.1961   -3.0000    0.0000 C   0  0  0
   -5.1962   -1.5000    0.0000 C   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
 13 12  1
 13 14  1
 15 14  1
 13 15  1
 15 16  1
 16 17  1
 16 18  1
 18 19  1
 18 20  1
 12 20  1
 20 21  2
 21 22  1
 22 23  2
  6 23  1
 11 23  1
M  END
> <Name>
Molecule4412

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4466

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2840

> <KregionPAH_Count>
0

> <Molecular_Weight>
306.35511

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4414
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 O   0  0  0
   -4.9395    1.3433    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  8 11  1
 11 12  2
 11 13  1
 13 14  1
M  END
> <Name>
Molecule4414

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4468

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
37

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.184

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4425
  MOLSOFT 08121118112D

 24 30  0  0  0  0  0  0  0  0999 V2000
    2.5926    0.0000    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  3
   -5.1907    4.5000    0.0000 N   0  0  0
   -3.8972    5.2500    0.0000 C   0  0  3
   -2.5981    6.0000    0.0000 C   0  0  0
   -2.5981    7.5000    0.0000 C   0  0  0
   -1.2991    8.2500    0.0000 C   0  0  0
   -0.0001    7.5000    0.0000 C   0  0  0
    0.0000    6.0000    0.0000 C   0  0  0
   -1.2991    5.2500    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  1  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 10 15  1
 16  7  1
 16 17  1
 18 17  1
 16 18  1
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
  6 24  1
 19 24  1
M  END
> <Name>
Molecule4425

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4479

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3233

> <KregionPAH_Count>
0

> <Molecular_Weight>
308.37584

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
2

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4426
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.6900   -2.6000    0.0000 C   0  0  0
    0.6900   -1.4000    0.0000 C   0  0  0
    1.7700   -1.0200    0.0000 C   0  0  0
    1.2500    0.0000    0.0000 C   0  0  0
    0.0000    0.3500    0.0000 C   0  0  3
   -1.7400   -0.9500    0.0000 C   0  0  0
   -0.4700   -0.9800    0.0000 C   0  0  3
   -0.5300    1.4700    0.0000 C   0  0  0
   -1.6609    1.8715    0.0000 C   0  0  0
    0.2955    2.3410    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  5  4  1
  5  6  1
  7  6  1
  7  2  1
  7  8  1
  5  8  1
  8  9  1
  8 10  1
M  END
> <Name>
Molecule4426

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4480

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4144

> <KregionPAH_Count>
0

> <Molecular_Weight>
136.23404

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4429
  MOLSOFT 08121118112D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.3434   -6.8470    0.0000 C   0  0  0
    1.1376   -6.8470    0.0000 C   0  0  0
    1.8888   -5.5592    0.0000 C   0  0  0
    1.1376   -4.2713    0.0000 C   0  0  3
    2.5542   -3.7347    0.0000 O   0  0  0
    3.7133   -2.7689    0.0000 C   0  0  0
    4.4645   -1.4810    0.0000 C   0  0  0
    4.7221    0.0000    0.0000 O   0  0  0
    4.4645    1.4596    0.0000 C   0  0  0
    3.7133    2.7903    0.0000 C   0  0  0
    2.5542    3.7562    0.0000 O   0  0  0
    1.1376    4.2499    0.0000 C   0  0  3
    1.8888    5.5377    0.0000 C   0  0  0
    1.1376    6.8685    0.0000 C   0  0  0
   -0.3434    6.8685    0.0000 C   0  0  0
   -1.0947    5.5377    0.0000 C   0  0  0
   -0.3434    4.2499    0.0000 C   0  0  3
   -1.7600    3.7562    0.0000 O   0  0  0
   -2.9191    2.7903    0.0000 C   0  0  0
   -3.6703    1.4596    0.0000 C   0  0  0
   -3.9279    0.0000    0.0000 O   0  0  0
   -3.6703   -1.4810    0.0000 C   0  0  0
   -2.9191   -2.7689    0.0000 C   0  0  0
   -1.7600   -3.7347    0.0000 O   0  0  0
   -0.3434   -4.2713    0.0000 C   0  0  3
   -1.0947   -5.5592    0.0000 C   0  0  0
  1  2  1
  2  3  1
  4  3  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 12 11  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 17 16  1
 12 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  1
 23 24  1
 25 24  1
  4 25  1
 25 26  1
  1 26  1
M  END
> <Name>
Molecule4429

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4483

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
69

> <KregionPAH_Count>
0

> <Molecular_Weight>
372.49623

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4431
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
M  END
> <Name>
Molecule4431

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4485

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2833

> <KregionPAH_Count>
0

> <Molecular_Weight>
89.13623

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4432
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 Cl  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
M  END
> <Name>
Molecule4432

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4486

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3204

> <KregionPAH_Count>
0

> <Molecular_Weight>
163.60364

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4435
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
  1  2  1
  2  3  2
  4  2  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  4  9  1
  7 10  1
M  END
> <Name>
Molecule4435

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4489

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1798

> <KregionPAH_Count>
0

> <Molecular_Weight>
136.23404

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4436
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8934   -5.2570    0.0000 C   0  0  0
    5.1924   -6.0070    0.0000 C   0  0  0
    6.4915   -5.2571    0.0000 C   0  0  0
    6.4915   -3.7571    0.0000 C   0  0  0
    5.1925   -3.0070    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  2 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
M  END
> <Name>
Molecule4436

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4490

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1986

> <KregionPAH_Count>
0

> <Molecular_Weight>
210.228

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4437
  MOLSOFT 08121118112D

 17 20  0  0  0  0  0  0  0  0999 V2000
   -1.3952    3.1223    0.0000 N   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  0
   -3.6811    0.3133    0.0000 C   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
    1.1095   -0.5221    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
  2 16  1
  6 16  2
 15 17  2
  7 17  1
 11 17  1
M  END
> <Name>
Molecule4437

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4491

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2235

> <KregionPAH_Count>
0

> <Molecular_Weight>
217.26524

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4439
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -6.2452    3.1579    0.0000 O   0  0  0
   -5.2049    3.7560    0.0000 C   0  0  0
   -5.2030    4.9560    0.0000 O   0  0  0
   -3.9067    3.0027    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
  6 15  1
M  END
> <Name>
Molecule4439

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4493

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3360

> <KregionPAH_Count>
0

> <Molecular_Weight>
202.206

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4440
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
M  END
> <Name>
Molecule4440

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4494

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3949

> <KregionPAH_Count>
0

> <Molecular_Weight>
98.09994

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4441
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
  1 10  1
M  END
> <Name>
Molecule4441

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4495

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3509

> <KregionPAH_Count>
0

> <Molecular_Weight>
132.20228

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4444
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
M  END
> <Name>
Molecule4444

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4498

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2336

> <KregionPAH_Count>
0

> <Molecular_Weight>
144.17321

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4445
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.8218   -2.1229    0.0000 N   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    1.0157   -3.6164    0.0000 N   0  0  0
    1.7191   -4.5887    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 N   0  3  0
   -1.0432    3.3727    0.0000 O   0  0  0
    1.0350    3.3761    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  2  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  5  9  2
  7 10  1
 10 11  2
 10 12  1
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule4445

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4499

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3975

> <KregionPAH_Count>
0

> <Molecular_Weight>
171.1109

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4446
  MOLSOFT 08121118112D

 22 27  0  0  0  0  0  0  0  0999 V2000
   -1.1300   -4.1700    0.0000 C   0  0  0
   -2.4800   -3.3900    0.0000 C   0  0  0
   -2.4800   -1.8400    0.0000 C   0  0  0
   -3.8200   -1.0700    0.0000 C   0  0  0
   -3.8200    0.4400    0.0000 C   0  0  0
   -2.4800    1.2100    0.0000 C   0  0  0
   -2.4800    2.7600    0.0000 C   0  0  0
   -1.1300    3.5400    0.0000 C   0  0  0
    0.1800    2.7600    0.0000 C   0  0  0
    1.5100    3.5400    0.0000 C   0  0  0
    2.8400    2.7600    0.0000 C   0  0  0
    2.8400    1.2100    0.0000 C   0  0  0
    4.1800    0.4400    0.0000 C   0  0  0
    4.1800   -1.0700    0.0000 C   0  0  0
    2.8400   -1.8400    0.0000 C   0  0  0
    1.5100   -1.0700    0.0000 C   0  0  0
    0.1800   -1.8400    0.0000 C   0  0  0
    0.1800   -3.3900    0.0000 C   0  0  0
   -1.1300   -1.0700    0.0000 C   0  0  0
   -1.1300    0.4400    0.0000 C   0  0  0
    0.1800    1.2100    0.0000 C   0  0  0
    1.5100    0.4400    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  1 18  1
 17 19  1
  3 19  1
 19 20  2
  6 20  1
 20 21  1
  9 21  1
 21 22  2
 12 22  1
 16 22  1
M  END
> <Name>
Molecule4446

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4500

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3298

> <KregionPAH_Count>
3

> <Molecular_Weight>
276.33067

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
9

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4449
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.8218   -2.1229    0.0000 O   0  5  0
    1.6281   -2.2462    0.0000 N   0  3  0
    1.1385   -3.3418    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 N   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 S   0  0  0
   -2.6408    0.8580    0.0000 N   0  0  0
   -3.7580   -0.1251    0.0000 C   0  0  0
   -5.0368    0.6589    0.0000 C   0  0  0
   -4.6863    2.1174    0.0000 N   0  0  0
   -3.1909    2.2347    0.0000 C   0  0  0
   -2.5573    3.2538    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  4  8  1
  7  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
  9 13  1
 13 14  2
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4449

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4503

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3798

> <KregionPAH_Count>
0

> <Molecular_Weight>
214.20184

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4450
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -3.8758    6.0130    0.0000 C   0  0  0
   -3.8669    7.5130    0.0000 C   0  0  0
   -2.5634    8.2553    0.0000 C   0  0  0
   -1.2688    7.4976    0.0000 C   0  0  0
   -1.2777    5.9976    0.0000 C   0  0  0
   -2.5545    9.7561    0.0000 S   0  0  0
   -3.5898   10.3629    0.0000 O   0  0  0
   -1.5116   10.3496    0.0000 O   0  0  0
   -2.5468   10.9560    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 17 20  1
 20 21  2
 20 22  2
 20 23  1
M  END
> <Name>
Molecule4450

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4504

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4026

> <KregionPAH_Count>
0

> <Molecular_Weight>
328.34247

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4451
  MOLSOFT 08121118112D

 28 28  0  0  0  0  0  0  0  0999 V2000
   11.4386   -0.8827    0.0000 C   0  0  0
   10.4003   -1.4841    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  3
    6.4933    0.7599    0.0000 C   0  0  0
    5.4522    1.3566    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  3
   -3.9078   -5.2488    0.0000 C   0  0  0
   -4.9472   -5.8485    0.0000 C   0  0  0
   -2.6109   -7.4996    0.0000 C   0  0  0
   -3.9117   -8.2482    0.0000 C   0  0  0
   -3.9148   -9.7490    0.0000 C   0  0  0
   -4.9549  -10.3475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  5  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  2
 18 20  1
 20 21  1
 22 21  1
 22 23  1
 23 24  1
 22 25  1
 25 26  1
 26 27  1
 27 28  1
M  END
> <Name>
Molecule4451

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4505

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
30

> <KregionPAH_Count>
0

> <Molecular_Weight>
390.55611

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4452
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
M  END
> <Name>
Molecule4452

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4506

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2385

> <KregionPAH_Count>
0

> <Molecular_Weight>
61.08308

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4453
  MOLSOFT 08121118112D

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.5393    0.1503    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
M  END
> <Name>
Molecule4453

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4507

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2208

> <KregionPAH_Count>
0

> <Molecular_Weight>
241.4558

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4454
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -3.0008    0.0000 C   0  0  0
   -1.2978   -3.7529    0.0000 C   0  0  0
   -1.2955   -5.2529    0.0000 C   0  0  0
    0.0048   -6.0009    0.0000 C   0  0  0
    1.3026   -5.2488    0.0000 C   0  0  0
    1.3002   -3.7488    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
M  END
> <Name>
Molecule4454

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4508

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1978

> <KregionPAH_Count>
0

> <Molecular_Weight>
185.22184

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4455
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -5.1933    2.7032    0.0000 C   0  0  0
   -5.1950    1.5032    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 N   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -4.9360   -1.3500    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
  9 11  2
 11 12  1
 12 13  2
  7 13  1
 13 14  1
 14 15  2
  5 15  1
 15 16  1
 16 17  2
  3 17  1
 17 18  1
M  END
> <Name>
Molecule4455

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4509

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
432

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.26058

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4456
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
    3.3979    1.8530    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  2 19  1
 18 20  1
  4 20  1
 20 21  2
  7 21  1
 15 21  1
M  END
> <Name>
Molecule4456

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4510

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2322

> <KregionPAH_Count>
1

> <Molecular_Weight>
266.33585

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4461
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -5.1933    2.7032    0.0000 C   0  0  0
   -5.1950    1.5032    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    2.6015    2.7002    0.0000 O   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  1
 16 18  2
 10 18  1
 18 19  1
 19 20  2
 19 21  1
  7 21  1
 21 22  2
  3 22  1
M  END
> <Name>
Molecule4461

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4515

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2795

> <KregionPAH_Count>
0

> <Molecular_Weight>
300.26287

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4462
  MOLSOFT 08121118112D

 24 24  0  0  0  0  0  0  0  0999 V2000
   11.4386   -0.8827    0.0000 C   0  0  0
   10.4003   -1.4841    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  0
   -2.6109   -7.4996    0.0000 C   0  0  0
   -3.9117   -8.2482    0.0000 C   0  0  0
   -3.9148   -9.7490    0.0000 C   0  0  0
   -4.9549  -10.3475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  2
 16 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  1
 23 24  1
M  END
> <Name>
Molecule4462

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4516

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3417

> <KregionPAH_Count>
0

> <Molecular_Weight>
334.44979

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4463
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -5.2243   -2.3291    0.0000 C   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
 15 16  1
 16 17  2
  8 17  1
 17 18  1
  5 18  1
 18 19  2
  2 19  1
M  END
> <Name>
Molecule4463

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4517

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1960

> <KregionPAH_Count>
0

> <Molecular_Weight>
242.31445

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4464
  MOLSOFT 08121118112D

 17 20  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    1.2963    2.2453    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -5.1962    1.5000    0.0000 C   0  0  0
   -5.1962    3.0000    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 N   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  6 15  1
 10 15  1
 16  7  1
  2 16  1
 16 17  1
M  END
> <Name>
Molecule4464

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4518

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1338

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.23133

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4465
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.9431    2.8494    0.0000 O   0  0  0
    3.9031    2.2508    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 Cl  0  0  0
    5.2000   -1.2000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  4  6  1
  6  7  2
  6  8  1
  3  9  1
  9 10  1
  9 11  1
M  END
> <Name>
Molecule4465

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4519

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1844

> <KregionPAH_Count>
0

> <Molecular_Weight>
219.45039

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
5

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4466
  MOLSOFT 08121118112D

 15 18  0  0  0  0  0  0  0  0999 V2000
    3.2676   -2.7548    0.0000 C   0  0  0
    4.0197   -1.4569    0.0000 C   0  0  0
    2.5987   -1.5004    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
   -2.5987   -1.5004    0.0000 N   0  0  0
   -4.0196   -1.4569    0.0000 C   0  0  0
   -3.2676   -2.7548    0.0000 C   0  0  0
    0.0000    3.0008    0.0000 N   0  0  0
    0.7481    4.2096    0.0000 C   0  0  0
   -0.7519    4.2072    0.0000 C   0  0  0
  1  2  1
  2  3  1
  1  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  8 10  1
 10 11  1
 11 12  1
 10 12  1
  6 13  1
 13 14  1
 14 15  1
 13 15  1
M  END
> <Name>
Molecule4466

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4520

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1952

> <KregionPAH_Count>
0

> <Molecular_Weight>
204.23178

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
3

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4467
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    4.0312   -5.2378    0.0000 C   0  0  0
    5.4984   -5.5497    0.0000 S   0  0  0
    6.2484   -4.2507    0.0000 C   0  0  0
    5.2447   -3.1359    0.0000 C   0  0  0
    7.7381   -4.0910    0.0000 N   0  3  0
    8.2247   -2.9940    0.0000 O   0  0  0
    8.4452   -5.0606    0.0000 O   0  5  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  5  9  1
  8 10  1
 10 11  2
 10 12  1
  2 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule4467

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4521

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1772

> <KregionPAH_Count>
0

> <Molecular_Weight>
262.2844

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4468
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
M  END
> <Name>
Molecule4468

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4522

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
86

> <KregionPAH_Count>
0

> <Molecular_Weight>
130.18485

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4471
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    0.0037    2.7002    0.0000 O   0  0  0
    0.0000    1.5002    0.0000 C   0  0  3
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 10 15  1
M  END
> <Name>
Molecule4471

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4525

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1013

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.2173

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4472
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    4.9372   -1.3609    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 N   0  0  0
   -2.5956    2.7031    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  9 12  1
 12 13  1
 12 14  2
  6 14  1
M  END
> <Name>
Molecule4472

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4526

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
865

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.23036

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4473
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.3606   -2.8684    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 O   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 S   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
   -0.9971    3.0138    0.0000 N   0  3  0
   -2.0337    3.6184    0.0000 O   0  0  0
    0.0446    3.6095    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  3 11  1
  6 11  1
  7 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule4473

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4527

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2523

> <KregionPAH_Count>
0

> <Molecular_Weight>
210.20984

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4475
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.5984   -2.7004    0.0000 C   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    3.6377   -2.1009    0.0000 C   0  0  0
    3.6384   -0.9011    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2707    1.9497    0.0000 C   0  0  0
   -2.3239    0.1257    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  8 10  1
  8 11  1
 11 12  1
  5 12  1
M  END
> <Name>
Molecule4475

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4529

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1466

> <KregionPAH_Count>
0

> <Molecular_Weight>
170.29508

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4476
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -0.1363    3.9856    0.0000 O   0  5  0
    0.9472    3.4697    0.0000 N   0  3  0
    1.9355    4.1504    0.0000 O   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 12 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  4 21  1
 21 22  1
  7 22  1
 22 23  2
 10 23  1
 18 23  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4476

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4530

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1992

> <KregionPAH_Count>
1

> <Molecular_Weight>
299.32272

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4477
  MOLSOFT 08121118112D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 O   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   12.9999   -1.2000    0.0000 O   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.3393    0.1503    0.0000 C   0  0  0
   14.2999    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  2
 14 16  1
M  END
> <Name>
Molecule4477

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4531

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1432

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.35504

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4479
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
   -0.0031    3.0008    0.0000 N   0  3  0
   -1.0432    3.5993    0.0000 O   0  0  0
    1.0351    3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  4  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule4479

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4533

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2089

> <KregionPAH_Count>
0

> <Molecular_Weight>
154.12344

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4480
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -6.2488    8.0983    0.0000 C   0  0  0
   -5.2087    7.4998    0.0000 N   0  0  0
   -4.1706    8.1016    0.0000 C   0  0  0
   -5.2057    5.9989    0.0000 C   0  0  0
   -3.9048    5.2504    0.0000 C   0  0  0
   -3.9017    3.7496    0.0000 N   0  0  0
   -2.6009    3.0010    0.0000 C   0  0  0
   -1.5627    3.6028    0.0000 O   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
 20 21  1
 21 22  2
  9 22  1
 13 22  1
M  END
> <Name>
Molecule4480

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4534

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1419

> <KregionPAH_Count>
0

> <Molecular_Weight>
293.36296

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4481
  MOLSOFT 08121118112D

  3  2  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.3394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  2
M  END
> <Name>
Molecule4481

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4535

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
404

> <KregionPAH_Count>
0

> <Molecular_Weight>
45.04062

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4484
  MOLSOFT 08121118112D

 20 24  0  0  0  0  0  0  0  0999 V2000
   -5.2400    0.8500    0.0000 C   0  0  0
   -5.2400   -0.9600    0.0000 C   0  0  0
   -4.0100   -1.6600    0.0000 C   0  0  0
   -2.8200   -0.9500    0.0000 C   0  0  0
   -1.6200   -1.6600    0.0000 C   0  0  0
   -0.4200   -0.9500    0.0000 C   0  0  0
   -0.4400    0.8600    0.0000 C   0  0  0
   -1.6400    1.5400    0.0000 C   0  0  0
   -2.8200    0.8500    0.0000 C   0  0  0
   -4.0400    1.5300    0.0000 C   0  0  0
    0.9300    1.1400    0.0000 C   0  0  0
    1.6300    2.3600    0.0000 C   0  0  0
    3.0300    2.3300    0.0000 C   0  0  0
    3.7200    1.1200    0.0000 C   0  0  0
    3.0200    0.0000    0.0000 C   0  0  0
    3.7100   -1.2800    0.0000 C   0  0  0
    2.9900   -2.4800    0.0000 C   0  0  0
    1.6100   -2.4500    0.0000 C   0  0  0
    0.9200   -1.2600    0.0000 C   0  0  0
    1.6200    0.0000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  4  9  1
  9 10  2
  1 10  1
  7 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
  6 19  1
 19 20  2
 11 20  1
 15 20  1
M  END
> <Name>
Molecule4484

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4538

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2952

> <KregionPAH_Count>
0

> <Molecular_Weight>
252.30928

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4485
  MOLSOFT 08121118112D

 16 19  0  0  0  0  0  0  0  0999 V2000
    0.1777   -3.6481    0.0000 O   0  0  0
    0.1100   -2.4500    0.0000 C   0  0  0
    1.3300   -1.3800    0.0000 C   0  0  0
    2.7600   -1.4800    0.0000 C   0  0  0
    3.5600   -0.3100    0.0000 C   0  0  0
    2.9300    0.9400    0.0000 C   0  0  0
    1.5100    1.0400    0.0000 C   0  0  0
    0.8900    2.3100    0.0000 C   0  0  0
   -0.4900    2.4100    0.0000 C   0  0  0
   -1.2900    1.2400    0.0000 C   0  0  0
   -3.1100    1.3300    0.0000 C   0  0  0
   -4.0100   -0.2200    0.0000 C   0  0  0
   -3.0100   -1.7400    0.0000 C   0  0  0
   -1.2000   -1.5400    0.0000 C   0  0  0
   -0.6700    0.0000    0.0000 C   0  0  0
    0.7200   -0.1100    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  2 14  1
 14 15  1
 10 15  1
 15 16  2
  3 16  1
  7 16  1
M  END
> <Name>
Molecule4485

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4539

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3684

> <KregionPAH_Count>
1

> <Molecular_Weight>
204.22341

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4486
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -4.6549    0.8867    0.0000 O   0  5  0
   -3.6187    1.4919    0.0000 N   0  3  0
   -3.6251    2.6919    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  1
  7 11  1
 11 12  2
  4 12  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4486

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4540

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1939

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.16131

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4487
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
  -11.4984   -4.7995    0.0000 C   0  0  0
  -11.4998   -3.5995    0.0000 O   0  0  0
  -10.2014   -2.8467    0.0000 C   0  0  0
  -10.2010   -1.3467    0.0000 C   0  0  0
   -8.9018   -0.5970    0.0000 C   0  0  0
   -7.6029   -1.3473    0.0000 C   0  0  0
   -6.3014   -0.5998    0.0000 C   0  0  0
   -5.0029   -1.3524    0.0000 N   0  0  0
   -3.7006   -0.6045    0.0000 N   0  0  0
   -3.7006    0.8244    0.0000 N   0  0  0
   -2.4915    1.5389    0.0000 N   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -2.5030   -2.5190    0.0000 O   0  0  0
   -7.6033   -2.8473    0.0000 C   0  0  0
   -8.9025   -3.5970    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 13 18  1
 18 19  2
 19 20  1
 12 20  1
 20 21  2
  9 21  1
 21 22  1
  6 23  1
 23 24  2
  3 24  1
M  END
> <Name>
Molecule4487

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4541

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1767

> <KregionPAH_Count>
0

> <Molecular_Weight>
319.31741

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4488
  MOLSOFT 08121118112D

  5  5  0  0  0  0  0  0  0  0999 V2000
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 O   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  1  5  1
M  END
> <Name>
Molecule4488

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4542

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
49

> <KregionPAH_Count>
0

> <Molecular_Weight>
72.10572

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4491
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 Br  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Br  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  2
  5 11  1
M  END
> <Name>
Molecule4491

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4545

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3504

> <KregionPAH_Count>
0

> <Molecular_Weight>
277.94063

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4496
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.4818   -7.2844    0.0000 C   0  0  0
    1.9888   -6.1968    0.0000 C   0  0  0
    3.4838   -6.0648    0.0000 C   0  0  0
    4.1132   -4.7137    0.0000 C   0  0  3
    4.0102   -3.2959    0.0000 C   0  0  3
    3.1255   -2.0835    0.0000 C   0  0  0
    3.6117   -0.9864    0.0000 O   0  0  0
    1.6332   -2.2426    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 C   0  0  0
   -2.6394    0.8543    0.0000 C   0  0  0
   -3.7533   -0.1515    0.0000 C   0  0  0
   -4.8953    0.2169    0.0000 C   0  0  0
    5.3268   -3.8321    0.0000 C   0  0  0
    5.8110   -2.7341    0.0000 C   0  0  0
    6.0598   -4.7822    0.0000 C   0  0  0
    1.3001   -5.2141    0.0000 C   0  0  0
  1  2  1
  2  3  2
  4  3  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  9  8  1
  9 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  2
  9 14  1
 14 15  1
 13 16  1
 16 17  1
 17 18  2
  5 19  1
  4 19  1
 19 20  1
 19 21  1
  2 22  1
M  END
> <Name>
Molecule4496

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4551

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
682

> <KregionPAH_Count>
0

> <Molecular_Weight>
302.40794

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4497
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
M  END
> <Name>
Molecule4497

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4552

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1531

> <KregionPAH_Count>
0

> <Molecular_Weight>
147.00196

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4498
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -7.2775    5.3768    0.0000 O   0  0  0
   -6.2413    5.9820    0.0000 C   0  0  0
   -4.9380    5.2378    0.0000 C   0  0  0
   -4.9300    3.7369    0.0000 C   0  0  0
   -3.6267    2.9927    0.0000 C   0  0  0
   -3.6187    1.4919    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -6.2494    7.4828    0.0000 N   0  0  0
   -7.5509    8.2286    0.0000 C   0  0  0
   -7.5559    9.7286    0.0000 C   0  0  0
   -6.2593   10.4829    0.0000 C   0  0  0
   -4.9578    9.7372    0.0000 C   0  0  0
   -4.9528    8.2372    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 10 14  1
 14 15  2
  7 15  1
  2 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 16 21  1
M  END
> <Name>
Molecule4498

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4553

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
858

> <KregionPAH_Count>
0

> <Molecular_Weight>
285.33765

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4500
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
M  END
> <Name>
Molecule4500

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4555

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2814

> <KregionPAH_Count>
0

> <Molecular_Weight>
107.5819

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4501
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    1.5000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 N   0  0  0
  1  2  3
  2  3  1
  3  4  1
  4  5  3
M  END
> <Name>
Molecule4501

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4556

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
833

> <KregionPAH_Count>
0

> <Molecular_Weight>
66.06138

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4503
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -6.0400   -0.7593    0.0000 O   0  0  0
   -4.9998   -1.3577    0.0000 N   0  0  0
   -4.9980   -2.8585    0.0000 C   0  0  0
   -3.9579   -3.4569    0.0000 O   0  0  0
   -6.2964   -3.6113    0.0000 C   0  0  0
   -6.2968   -5.1114    0.0000 C   0  0  0
   -7.5960   -5.8611    0.0000 C   0  0  0
   -8.8949   -5.1108    0.0000 C   0  0  0
   -8.8946   -3.6108    0.0000 C   0  0  0
   -7.5954   -2.8611    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  2 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 14 22  1
 17 22  1
 15 23  2
 11 23  1
M  END
> <Name>
Molecule4503

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4558

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3096

> <KregionPAH_Count>
0

> <Molecular_Weight>
301.3386

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4504
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
M  END
> <Name>
Molecule4504

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4559

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
647

> <KregionPAH_Count>
0

> <Molecular_Weight>
106.12039

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4505
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
   11.4383   -0.9035    0.0000 C   0  0  0
   10.3987   -1.5029    0.0000 C   0  0  0
    9.0990   -0.7525    0.0000 C   0  0  0
    7.7988   -1.5020    0.0000 C   0  0  0
    6.4990   -0.7516    0.0000 N   0  0  0
    5.1988   -1.5012    0.0000 C   0  0  0
    5.1984   -2.7012    0.0000 O   0  0  0
    3.8990   -0.7508    0.0000 N   0  0  0
    2.5988   -1.5004    0.0000 S   0  0  0
    3.6377   -2.1009    0.0000 O   0  0  0
    2.5984   -2.7004    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  2
  9 11  2
  9 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  2
 12 18  1
M  END
> <Name>
Molecule4505

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
79

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4560

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.34792

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4507
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -1.1836    1.4174    0.0000 C   0  0  0
    0.0000    1.2200    0.0000 C   0  0  0
    0.6928    2.1998    0.0000 C   0  0  0
    0.5000   -1.4000    0.0000 C   0  0  3
    1.7100   -2.0400    0.0000 C   0  0  0
    1.7100   -0.6600    0.0000 C   0  0  0
    0.5100    0.0200    0.0000 C   0  0  3
    1.3816    0.8449    0.0000 C   0  0  0
   -0.6800   -0.6600    0.0000 C   0  0  3
   -1.7495   -1.2042    0.0000 C   0  0  0
   -0.7480    0.5381    0.0000 O   0  0  0
   -0.6800   -2.0400    0.0000 C   0  0  0
  1  2  1
  2  3  1
  4  2  1
  4  5  1
  5  6  1
  7  6  1
  7  2  1
  7  8  1
  7  9  1
  9 10  1
  9 11  1
  9 12  1
  4 12  1
M  END
> <Name>
Molecule4507

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4562

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1595

> <KregionPAH_Count>
0

> <Molecular_Weight>
168.2759

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4509
  MOLSOFT 08121118112D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 O   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   12.9999   -1.2000    0.0000 O   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.3393    0.1503    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  2
M  END
> <Name>
Molecule4509

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4564

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3296

> <KregionPAH_Count>
0

> <Molecular_Weight>
214.21516

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4510
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
M  END
> <Name>
Molecule4510

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4565

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2960

> <KregionPAH_Count>
0

> <Molecular_Weight>
136.19098

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4511
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
    5.8374    0.8178    0.0000 O   0  0  0
    5.0302   -0.0701    0.0000 C   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  0
   -3.6811    0.3133    0.0000 C   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    1.1095   -0.5221    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
  3 17  1
 17 18  2
  6 18  1
 13 18  1
M  END
> <Name>
Molecule4511

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4566

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3780

> <KregionPAH_Count>
0

> <Molecular_Weight>
232.27657

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4513
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
   -3.8367    1.8573    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 13 18  1
 18 19  2
  2 19  1
 19 20  1
 11 20  1
 20 21  2
  4 21  1
  8 21  1
M  END
> <Name>
Molecule4513

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4568

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1711

> <KregionPAH_Count>
1

> <Molecular_Weight>
266.33585

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4514
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    3.8969    2.2508    0.0000 C   0  0  0
    2.5961    2.9994    0.0000 C   0  0  0
    2.5936    4.1994    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 S   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  4  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  1
M  END
> <Name>
Molecule4514

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4569

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
604

> <KregionPAH_Count>
0

> <Molecular_Weight>
189.31826

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4515
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.6000   -1.2000    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
    3.9000    1.9500    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  2  5  1
  5  6  2
  5  7  1
M  END
> <Name>
Molecule4515

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4570

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1687

> <KregionPAH_Count>
0

> <Molecular_Weight>
103.07999

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4516
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -4.6408    3.0288    0.0000 C   0  0  0
   -4.6405    1.8288    0.0000 C   0  0  0
   -3.3410    1.0779    0.0000 C   0  0  0
   -2.3017    1.6778    0.0000 O   0  0  0
   -3.3407   -0.4229    0.0000 N   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
   -4.6420   -1.1706    0.0000 C   0  0  0
   -5.9406   -0.4182    0.0000 C   0  0  3
   -7.3616   -0.4588    0.0000 C   0  0  0
   -6.6069    0.8376    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  7  9  1
  5 10  1
 11 10  1
 11 12  1
 12 13  1
 11 13  1
M  END
> <Name>
Molecule4516

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4571

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2245

> <KregionPAH_Count>
0

> <Molecular_Weight>
183.20442

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
2

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4517
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  2  8  1
M  END
> <Name>
Molecule4517

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4572

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
377

> <KregionPAH_Count>
0

> <Molecular_Weight>
115.17352

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4518
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    3.6380   -2.1004    0.0000 N   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  3
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
M  END
> <Name>
Molecule4518

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4573

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1392

> <KregionPAH_Count>
0

> <Molecular_Weight>
103.1213

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4520
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -5.7602    0.2253    0.0000 O   0  5  0
   -4.7022    0.7916    0.0000 N   0  3  0
   -4.6640    1.9910    0.0000 O   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
    4.3482   -0.0817    0.0000 N   0  3  0
    5.3989    0.4980    0.0000 O   0  0  0
    4.3252   -1.2815    0.0000 O   0  5  0
    0.4500   -3.7982    0.0000 N   0  3  0
    1.4865   -4.4029    0.0000 O   0  0  0
   -0.5918   -4.3937    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
  7 16  1
 16 17  2
  4 17  1
 11 18  1
 18 19  2
 18 20  1
  8 21  1
 21 22  2
 21 23  1
M  CHG  6   1  -1   2   1  18   1  20  -1  21   1  23  -1
M  END
> <Name>
Molecule4520

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4575

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2352

> <KregionPAH_Count>
0

> <Molecular_Weight>
313.22187

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
3

> <triazene_Count>
0

$$$$
Molecule4521
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
M  END
> <Name>
Molecule4521

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4576

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3628

> <KregionPAH_Count>
0

> <Molecular_Weight>
109.12588

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4522
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 Cl  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  3  9  1
M  END
> <Name>
Molecule4522

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4577

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3873

> <KregionPAH_Count>
0

> <Molecular_Weight>
161.02854

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4523
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.8509   -5.8560    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  3
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 N   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    4.1470   -8.1099    0.0000 O   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    6.4855   -9.7648    0.0000 C   0  0  0
    7.7846  -10.5149    0.0000 C   0  0  0
    9.0836   -9.7649    0.0000 C   0  0  0
    9.0836   -8.2649    0.0000 N   0  0  0
    7.7846   -7.5149    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
  2 13  1
 13 14  1
 14 15  2
 14 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
M  END
> <Name>
Molecule4523

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4578

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1717

> <KregionPAH_Count>
0

> <Molecular_Weight>
284.31314

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4525
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 N   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -0.0079   -6.0003    0.0000 C   0  0  0
   -0.0080   -7.5003    0.0000 C   0  0  0
    1.0312   -8.1004    0.0000 C   0  0  0
   -1.3070   -8.2503    0.0000 C   0  0  0
   -1.3071   -9.4503    0.0000 N   0  0  0
   -2.6060   -7.5003    0.0000 C   0  0  0
   -2.6060   -6.0003    0.0000 C   0  0  0
   -3.6452   -5.4003    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 12 14  2
 14 15  1
 14 16  1
 16 17  2
 10 17  1
 17 18  1
M  END
> <Name>
Molecule4525

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4580

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3021

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.30363

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4526
  MOLSOFT 08121118112D

 28 28  0  0  0  0  0  0  0  0999 V2000
   14.2602  -22.9882    0.0000 C   0  0  0
   14.2619  -21.7882    0.0000 C   0  0  0
   12.9637  -21.0352    0.0000 C   0  0  0
   12.9658  -19.5343    0.0000 C   0  0  0
   11.6676  -18.7813    0.0000 C   0  0  0
   11.6698  -17.2804    0.0000 C   0  0  0
   10.3716  -16.5273    0.0000 C   0  0  0
   10.3737  -15.0265    0.0000 C   0  0  0
    9.0755  -14.2734    0.0000 C   0  0  0
    9.0776  -12.7726    0.0000 C   0  0  0
    7.7794  -12.0195    0.0000 C   0  0  0
    7.7815  -10.5187    0.0000 C   0  0  0
    6.4833   -9.7656    0.0000 C   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  3  0
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5928   -4.2039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 19 21  1
 19 22  1
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 23 28  1
M  CHG  1  19   1
M  END
> <Name>
Molecule4526

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4581

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3982

> <KregionPAH_Count>
0

> <Molecular_Weight>
388.6926

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4528
  MOLSOFT 08121118112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.5000    1.9500    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    5.4608    1.3502    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 C   0  0  0
    3.6391   -0.6002    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 N   0  0  0
    1.3000    1.9500    0.0000 N   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 N   0  0  0
    7.7999   -1.2000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  1
  6  9  1
  9 10  2  3
  9 11  1
  2 12  1
 12 13  2  3
 12 14  1
M  END
> <Name>
Molecule4528

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4583

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4233

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.26871

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4531
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2907   -2.9981    0.0000 N   0  3  0
   -2.3272   -3.6028    0.0000 O   0  0  0
   -0.2489   -3.5938    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
  5 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule4531

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4586

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2403

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.19466

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4532
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -4.9395    1.3433    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 O   0  0  0
   -1.0432   -3.5994    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  6 10  1
 10 11  2
  3 11  1
 11 12  1
 12 13  1
M  END
> <Name>
Molecule4532

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4587

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
624

> <KregionPAH_Count>
0

> <Molecular_Weight>
178.22766

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4534
  MOLSOFT 08121118112D

 13 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  1 13  1
  8 13  1
M  END
> <Name>
Molecule4534

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4589

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
59

> <KregionPAH_Count>
0

> <Molecular_Weight>
166.2185

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4536
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  1
  7  9  2
  2  9  1
M  END
> <Name>
Molecule4536

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4591

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2277

> <KregionPAH_Count>
0

> <Molecular_Weight>
165.96554

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4538
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  3
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  7  5  1
  7  8  1
  7  9  1
  9 10  1
  2 10  1
M  END
> <Name>
Molecule4538

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4593

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3003

> <KregionPAH_Count>
0

> <Molecular_Weight>
144.12532

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4539
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  7  9  2
  2  9  1
M  END
> <Name>
Molecule4539

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4594

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2533

> <KregionPAH_Count>
0

> <Molecular_Weight>
121.17964

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4541
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    5.0077   10.3178    0.0000 Cl  0  0  0
    3.9640    9.7255    0.0000 C   0  0  0
    3.9520    8.2248    0.0000 C   0  0  0
    2.6467    7.4840    0.0000 N   0  0  0
    2.6346    5.9832    0.0000 C   0  0  0
    1.3293    5.2425    0.0000 C   0  0  0
    1.3173    3.7417    0.0000 C   0  0  0
    0.0120    3.0009    0.0000 N   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 10 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
  9 22  1
 17 22  1
M  END
> <Name>
Molecule4541

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4596

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3152

> <KregionPAH_Count>
0

> <Molecular_Weight>
313.8245

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4545
  MOLSOFT 08121118112D

 40 44  0  0  0  0  0  0  0  0999 V2000
    9.5165    4.8717    0.0000 C   0  0  0
    8.4802    5.4768    0.0000 O   0  0  0
    7.1763    4.7336    0.0000 C   0  0  3
    5.8799    5.4881    0.0000 C   0  0  3
    5.8840    6.6881    0.0000 N   0  0  0
    4.5783    4.7426    0.0000 C   0  0  0
    4.5730    3.2426    0.0000 C   0  0  3
    3.2722    2.4940    0.0000 O   0  0  0
    3.2691    0.9935    0.0000 C   0  0  3
    4.5671    0.2243    0.0000 C   0  0  0
    4.5671   -1.2660    0.0000 C   0  0  3
    4.5389   -2.4656    0.0000 O   0  0  0
    3.2691   -2.0191    0.0000 C   0  0  0
    1.9711   -1.2660    0.0000 C   0  0  0
    0.6891   -2.0191    0.0000 C   0  0  0
    0.6923   -3.2191    0.0000 O   0  0  0
   -0.6089   -1.2660    0.0000 C   0  0  0
   -1.9070   -2.0191    0.0000 C   0  0  0
   -1.9070   -3.2191    0.0000 O   0  0  0
   -3.2050   -1.2660    0.0000 C   0  0  0
   -4.5030   -2.0191    0.0000 C   0  0  0
   -5.8010   -1.2660    0.0000 C   0  0  0
   -5.8010    0.2243    0.0000 C   0  0  0
   -4.5030    0.9935    0.0000 C   0  0  0
   -4.5061    2.4940    0.0000 O   0  0  0
   -5.5462    3.0925    0.0000 C   0  0  0
   -3.2050    0.2243    0.0000 C   0  0  0
   -1.9070    0.9935    0.0000 C   0  0  0
   -1.9070    2.1935    0.0000 O   0  0  0
   -0.6089    0.2243    0.0000 C   0  0  0
    0.6891    0.9935    0.0000 C   0  0  0
    0.6923    2.1935    0.0000 O   0  0  0
    1.9711    0.2243    0.0000 C   0  0  0
    5.8296   -0.4930    0.0000 C   0  0  0
    6.8694   -1.0919    0.0000 O   0  0  0
    5.8286    1.0079    0.0000 C   0  0  0
    6.8670    1.6092    0.0000 O   0  0  0
    5.8695    2.4881    0.0000 O   0  0  0
    7.1711    3.2336    0.0000 C   0  0  3
    8.2083    2.6300    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  4  6  1
  7  6  1
  7  8  1
  9  8  1
  9 10  1
 11 10  1
 11 12  1
 11 13  1
 13 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  1
 18 19  2
 18 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  1
 25 26  1
 24 27  2
 20 27  1
 27 28  1
 28 29  2
 28 30  1
 17 30  2
 30 31  1
 31 32  1
 31 33  2
  9 33  1
 14 33  1
 11 34  1
 34 35  2
 34 36  1
 36 37  1
  7 38  1
 39 38  1
  3 39  1
 39 40  1
M  END
> <Name>
Molecule4545

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4600

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
98

> <KregionPAH_Count>
0

> <Molecular_Weight>
557.54583

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4546
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -4.9447    3.6050    0.0000 C   0  0  0
   -3.9067    3.0027    0.0000 C   0  0  0
   -2.8664    3.6008    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 O   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
    3.8926   -1.4990    0.0000 C   0  0  0
    5.1929   -0.7510    0.0000 C   0  0  0
    6.4908   -1.5029    0.0000 C   0  0  0
    6.4885   -3.0029    0.0000 C   0  0  0
    5.1883   -3.7510    0.0000 C   0  0  0
    3.8904   -2.9990    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  1
  8 14  1
 14 15  2
  5 15  1
 11 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
M  END
> <Name>
Molecule4546

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4602

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3819

> <KregionPAH_Count>
0

> <Molecular_Weight>
280.31784

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4547
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 S   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
    6.2391   -0.6002    0.0000 O   0  0  0
    5.2000   -1.2000    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
  6  7  2
  6  8  2
  6  9  1
M  END
> <Name>
Molecule4547

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4603

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1248

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.21197

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4549
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 N   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  4  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
M  END
> <Name>
Molecule4549

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4605

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
302

> <KregionPAH_Count>
0

> <Molecular_Weight>
156.18392

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4550
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.8509   -5.8560    0.0000 O   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    5.1895   -7.5109    0.0000 C   0  0  0
    6.4885   -8.2610    0.0000 C   0  0  0
    7.7875   -7.5110    0.0000 C   0  0  0
    7.7876   -6.0110    0.0000 C   0  0  0
    6.4885   -5.2610    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
  2 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
M  END
> <Name>
Molecule4550

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4606

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2119

> <KregionPAH_Count>
0

> <Molecular_Weight>
242.2268

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4551
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -2.5955   -2.7031    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
  8 11  2
  4 11  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4551

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4607

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1579

> <KregionPAH_Count>
0

> <Molecular_Weight>
151.11949

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4552
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 C   0  0  0
   -2.5996    2.7004    0.0000 C   0  0  0
   -3.6378    0.9001    0.0000 C   0  0  0
   -3.6383    2.0999    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  1
  8 10  1
  8 11  1
M  END
> <Name>
Molecule4552

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4608

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1664

> <KregionPAH_Count>
0

> <Molecular_Weight>
148.24473

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4553
  MOLSOFT 08121118112D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.6078   -5.9988    0.0000 N   0  0  0
   -2.6109   -7.4996    0.0000 C   0  0  0
   -3.9117   -8.2482    0.0000 C   0  0  0
   -4.9499   -7.6464    0.0000 O   0  0  0
   -3.9148   -9.7490    0.0000 N   0  0  0
   -5.2156  -10.4976    0.0000 C   0  0  0
   -5.3586  -11.9779    0.0000 C   0  0  0
   -4.2431  -12.9780    0.0000 C   0  0  0
   -3.1028  -12.6044    0.0000 O   0  0  0
   -4.5511  -14.4469    0.0000 C   0  0  0
   -5.9774  -14.9116    0.0000 C   0  0  0
   -6.2882  -16.3790    0.0000 C   0  0  0
   -5.1727  -17.3819    0.0000 C   0  0  0
   -3.7465  -16.9173    0.0000 C   0  0  0
   -3.4357  -15.4499    0.0000 C   0  0  0
   -2.2947  -15.0783    0.0000 F   0  0  0
   -6.8269  -12.2847    0.0000 C   0  0  0
   -7.3188  -13.3792    0.0000 C   0  0  0
   -7.5724  -10.9830    0.0000 N   0  0  0
   -6.5648   -9.8718    0.0000 N   0  0  0
   -6.8033   -8.6957    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  2  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 13 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 18 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 20 25  1
 25 26  1
 17 27  1
 27 28  1
 27 29  2
 29 30  1
 16 30  1
 30 31  1
M  END
> <Name>
Molecule4553

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4609

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
994

> <KregionPAH_Count>
0

> <Molecular_Weight>
429.53088

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4554
  MOLSOFT 08121118112D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.6974   -5.3449    0.0000 C   0  0  0
    3.3382   -4.3303    0.0000 O   0  0  0
    2.6400   -3.0000    0.0000 C   0  0  0
    1.1000   -3.0600    0.0000 C   0  0  0
    0.1000   -1.9000    0.0000 C   0  0  0
    0.3700   -0.4000    0.0000 C   0  0  0
    1.7400    0.3100    0.0000 C   0  0  0
    3.1600   -0.2800    0.0000 C   0  0  0
    3.5600   -1.7500    0.0000 C   0  0  0
    4.7397   -1.9700    0.0000 O   0  0  0
    2.0200    1.8300    0.0000 C   0  0  3
    1.0100    3.0100    0.0000 C   0  0  0
   -0.5200    2.9400    0.0000 C   0  0  0
   -1.4400    1.6900    0.0000 C   0  0  0
   -2.9300    2.0900    0.0000 C   0  0  0
   -3.9800    0.9900    0.0000 C   0  0  0
   -5.4310    1.3742    0.0000 O   0  0  0
   -5.7458    2.5322    0.0000 C   0  0  0
   -3.6000   -0.4900    0.0000 C   0  0  0
   -4.6509   -1.5605    0.0000 O   0  0  0
   -4.3303   -2.7169    0.0000 C   0  0  0
   -2.1200   -0.8500    0.0000 C   0  0  0
   -1.7270   -2.2988    0.0000 O   0  0  0
   -2.5724   -3.1504    0.0000 C   0  0  0
   -1.0300    0.2100    0.0000 C   0  0  0
    3.4707    2.2211    0.0000 N   0  0  0
    3.8579    3.6711    0.0000 C   0  0  0
    5.0165    3.9834    0.0000 O   0  0  0
    3.0083    4.5186    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  3  9  1
  9 10  2
 11  7  1
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 17 18  1
 16 19  2
 19 20  1
 20 21  1
 19 22  1
 22 23  1
 23 24  1
 22 25  2
  6 25  1
 14 25  1
 11 26  1
 26 27  1
 27 28  2
 27 29  1
M  END
> <Name>
Molecule4554

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4610

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4310

> <KregionPAH_Count>
0

> <Molecular_Weight>
399.43699

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4555
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -6.2949   -3.5530    0.0000 C   0  0  0
   -6.3152   -2.3531    0.0000 O   0  0  0
   -5.0292   -1.5806    0.0000 C   0  0  0
   -5.0292    0.0000    0.0000 C   0  0  0
   -3.7072    0.6322    0.0000 C   0  0  0
   -2.4140    0.0000    0.0000 C   0  0  0
   -2.4140   -1.5806    0.0000 C   0  0  0
   -3.7072   -2.3278    0.0000 C   0  0  0
   -1.0921   -2.3278    0.0000 C   0  0  0
   -1.0744   -3.5277    0.0000 O   0  0  0
    0.1437   -1.5806    0.0000 C   0  0  0
    1.4657   -2.3278    0.0000 N   0  0  0
    2.8164   -1.5806    0.0000 C   0  0  0
    2.7876    0.0000    0.0000 C   0  0  0
    1.4657    0.6322    0.0000 C   0  0  0
    1.4657    2.1266    0.0000 C   0  0  0
    0.1437    2.8738    0.0000 C   0  0  0
    0.1046    4.3742    0.0000 O   0  0  0
    1.1273    5.0020    0.0000 C   0  0  0
   -1.0921    2.1266    0.0000 C   0  0  0
   -2.3912    2.8792    0.0000 O   0  0  0
   -2.3900    4.0792    0.0000 C   0  0  0
   -1.0921    0.6322    0.0000 C   0  0  0
    0.1437    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  7  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  1
 18 19  1
 17 20  2
 20 21  1
 21 22  1
 20 23  1
  6 23  1
 23 24  2
 11 24  1
 15 24  1
M  END
> <Name>
Molecule4555

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4611

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
742

> <KregionPAH_Count>
0

> <Molecular_Weight>
321.32669

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4556
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -3.0612    3.3275    0.0000 C   0  0  0
   -3.0570    2.1275    0.0000 N   0  0  0
   -4.3376    1.3839    0.0000 C   0  0  0
   -4.3376    0.0000    0.0000 C   0  0  3
   -5.6744   -0.6846    0.0000 C   0  0  0
   -5.7361   -1.8831    0.0000 Br  0  0  0
   -3.0570   -0.8262    0.0000 C   0  0  0
   -1.7557    0.0000    0.0000 C   0  0  3
   -1.7557    1.3839    0.0000 C   0  0  3
   -0.4751    2.1275    0.0000 C   0  0  0
    0.7849    1.3839    0.0000 C   0  0  0
    2.1895    1.8383    0.0000 C   0  0  0
    3.0570    0.6403    0.0000 N   0  0  0
    2.1895   -0.5370    0.0000 C   0  0  0
    2.4993   -1.9623    0.0000 C   0  0  0
    0.8262   -3.0570    0.0000 C   0  0  0
   -0.4338   -2.3134    0.0000 C   0  0  0
   -0.4751   -0.8262    0.0000 C   0  0  0
    0.8056    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  4  3  1
  4  5  1
  5  6  1
  4  7  1
  8  7  1
  8  9  1
  9  2  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
  8 18  1
 18 19  2
 11 19  1
 14 19  1
M  END
> <Name>
Molecule4556

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4612

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
542

> <KregionPAH_Count>
0

> <Molecular_Weight>
319.23946

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4557
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    5.7869    0.0137    0.0000 O   0  5  0
    5.2211    1.0719    0.0000 N   0  3  0
    5.8550    2.0909    0.0000 O   0  0  0
    3.7200    1.1200    0.0000 C   0  0  0
    3.0300    2.3300    0.0000 C   0  0  0
    1.6300    2.3600    0.0000 C   0  0  0
    0.9300    1.1400    0.0000 C   0  0  0
   -0.4400    0.8600    0.0000 C   0  0  0
   -1.6400    1.5400    0.0000 C   0  0  0
   -2.8200    0.8500    0.0000 C   0  0  0
   -4.0400    1.5300    0.0000 C   0  0  0
   -5.2400    0.8500    0.0000 C   0  0  0
   -5.2400   -0.9600    0.0000 C   0  0  0
   -4.0100   -1.6600    0.0000 C   0  0  0
   -2.8200   -0.9500    0.0000 C   0  0  0
   -1.6200   -1.6600    0.0000 C   0  0  0
   -0.4200   -0.9500    0.0000 C   0  0  0
    0.9200   -1.2600    0.0000 C   0  0  0
    1.6100   -2.4500    0.0000 C   0  0  0
    2.9900   -2.4800    0.0000 C   0  0  0
    3.7100   -1.2800    0.0000 C   0  0  0
    3.0200    0.0000    0.0000 C   0  0  0
    1.6200    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  2
  8 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
  4 22  1
 22 23  2
  7 23  1
 18 23  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4557

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4613

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
937

> <KregionPAH_Count>
0

> <Molecular_Weight>
297.30683

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4559
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -6.0246    0.0892    0.0000 C   0  0  0
   -5.2274   -0.8077    0.0000 C   0  0  3
   -5.6058   -1.9465    0.0000 O   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  4 17  1
 16 18  1
  6 18  1
 18 19  2
  9 19  1
 13 19  1
M  END
> <Name>
Molecule4559

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4615

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
615

> <KregionPAH_Count>
2

> <Molecular_Weight>
246.30316

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4560
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0
   -1.3064    4.9494    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0
   -3.6331   -3.6061    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  1
  9 10  1
  7 11  1
 11 12  2
 11 13  1
 13 14  1
 14 15  1
 15 16  1
 13 17  1
  4 17  1
 17 18  2
M  END
> <Name>
Molecule4560

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4616

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1796

> <KregionPAH_Count>
0

> <Molecular_Weight>
261.2319

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4561
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
M  END
> <Name>
Molecule4561

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4617

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3597

> <KregionPAH_Count>
0

> <Molecular_Weight>
92.5242

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4562
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -3.8969   -0.4545    0.0000 O   0  0  0
   -5.2003    1.4932    0.0000 N   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8007    1.4864    0.0000 C   0  0  0
   -9.0971    0.7319    0.0000 C   0  0  0
   -9.0919   -0.7681    0.0000 C   0  0  0
  -10.1291   -1.3717    0.0000 Cl  0  0  0
   -7.7903   -1.5136    0.0000 C   0  0  0
   -7.7862   -2.7136    0.0000 Cl  0  0  0
   -6.4939   -0.7591    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  1
 15 17  2
 10 17  1
  5 18  1
 18 19  2
  2 19  1
M  END
> <Name>
Molecule4562

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4618

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3273

> <KregionPAH_Count>
0

> <Molecular_Weight>
315.58236

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4563
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  6  8  1
  8  9  2
  8 10  1
M  CHG  2   8   1  10  -1
M  END
> <Name>
Molecule4563

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4619

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3841

> <KregionPAH_Count>
0

> <Molecular_Weight>
137.13597

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4564
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -1.7877   -7.0473    0.0000 C   0  0  0
   -1.7750   -5.8473    0.0000 N   0  0  0
   -2.8080   -5.2367    0.0000 C   0  0  0
   -0.4678   -5.1099    0.0000 C   0  0  0
   -0.4519   -3.6092    0.0000 C   0  0  0
    0.8553   -2.8717    0.0000 C   0  0  0
    0.8711   -1.3689    0.0000 C   0  0  0
    2.2245   -0.7311    0.0000 C   0  0  0
    3.3446   -1.7734    0.0000 C   0  0  0
    4.7913   -1.3067    0.0000 C   0  0  0
    5.1180    0.0933    0.0000 C   0  0  0
    4.0135    1.1200    0.0000 C   0  0  0
    2.5823    0.7000    0.0000 C   0  0  0
    1.6490    1.9290    0.0000 C   0  0  0
    0.1244    1.9290    0.0000 C   0  0  0
   -0.7934    0.7623    0.0000 C   0  0  0
   -2.2245    1.1978    0.0000 C   0  0  0
   -3.3290    0.1556    0.0000 C   0  0  0
   -3.0179   -1.2445    0.0000 C   0  0  0
   -1.5712   -1.7423    0.0000 C   0  0  0
   -0.4667   -0.7156    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  7 21  1
 16 21  1
M  END
> <Name>
Molecule4564

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
132

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4620

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
277.40332

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4565
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -6.2352    0.9050    0.0000 O   0  5  0
   -5.1950    1.5032    0.0000 N   0  3  0
   -5.1933    2.7032    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
    2.6098   -3.0009    0.0000 N   0  3  0
    3.6534   -3.5933    0.0000 O   0  0  0
    1.5752   -3.6089    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
 15 16  1
  7 16  1
 16 17  2
  4 17  1
 10 18  1
 18 19  2
 18 20  1
M  CHG  4   1  -1   2   1  18   1  20  -1
M  END
> <Name>
Molecule4565

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4621

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1462

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.20044

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule4567
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -4.9984   -2.5577    0.0000 O   0  0  0
   -4.9998   -1.3577    0.0000 N   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 N   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
  6 15  1
 10 15  1
M  END
> <Name>
Molecule4567

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4623

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2480

> <KregionPAH_Count>
0

> <Molecular_Weight>
200.19671

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4570
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -2.5978    2.7002    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
 14 16  1
  5 16  1
 16 17  2
  2 17  1
 17 18  1
M  END
> <Name>
Molecule4570

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4626

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2278

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.21092

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4571
  MOLSOFT 08121118112D

 25 24  0  0  0  0  0  0  0  0999 V2000
   12.9999   -1.2000    0.0000 N   0  0  0
   12.9999    0.0000    0.0000 C   0  0  3
   11.6999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
    9.0999    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    6.5030    2.2508    0.0000 C   0  0  0
    7.8039    2.9994    0.0000 S   0  0  0
    7.8069    4.5002    0.0000 C   0  0  0
    9.1078    5.2488    0.0000 C   0  0  0
    9.1102    6.4488    0.0000 Cl  0  0  0
   10.1459    4.6470    0.0000 Cl  0  0  0
    6.7688    5.1020    0.0000 Cl  0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    1.9500    0.0000 O   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.3393    0.1503    0.0000 O   0  0  0
   14.2999    1.9500    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  8  7  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 11 15  1
  8 16  1
 16 17  2
 16 18  1
 18 19  1
 19 20  1
 20 21  2
 20 22  1
  2 23  1
 23 24  2
 23 25  1
M  END
> <Name>
Molecule4571

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4627

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2978

> <KregionPAH_Count>
0

> <Molecular_Weight>
436.69593

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
5

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4575
  MOLSOFT 08121118112D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -5.9522   -0.2949    0.0000 O   0  5  0
   -5.3504   -1.3331    0.0000 N   0  3  0
   -5.9490   -2.3732    0.0000 O   0  0  0
   -3.8500   -1.3300    0.0000 C   0  0  0
   -3.0800   -2.6600    0.0000 C   0  0  0
   -1.5300   -2.6600    0.0000 C   0  0  0
   -0.7600   -1.3300    0.0000 C   0  0  0
    0.7600   -1.3300    0.0000 C   0  0  0
    1.5300   -2.6600    0.0000 C   0  0  0
    3.0800   -2.6600    0.0000 C   0  0  0
    3.8500   -1.3300    0.0000 C   0  0  0
    3.0800    0.0000    0.0000 C   0  0  0
    3.8500    1.3300    0.0000 C   0  0  0
    3.0800    2.6600    0.0000 C   0  0  0
    1.5300    2.6600    0.0000 C   0  0  0
    0.7600    1.3300    0.0000 C   0  0  0
   -0.7600    1.3300    0.0000 C   0  0  0
   -1.5300    2.6600    0.0000 C   0  0  0
   -3.0800    2.6600    0.0000 C   0  0  0
   -3.8500    1.3300    0.0000 C   0  0  0
   -3.0800    0.0000    0.0000 C   0  0  0
   -1.5300    0.0000    0.0000 C   0  0  0
    1.5300    0.0000    0.0000 C   0  0  0
    0.7802    3.9597    0.0000 N   0  3  0
    1.3799    4.9991    0.0000 O   0  0  0
   -0.4198    3.9596    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
  4 21  1
 21 22  2
  7 22  1
 17 22  1
 16 23  2
  8 23  1
 12 23  1
 15 24  1
 24 25  2
 24 26  1
M  CHG  4   1  -1   2   1  24   1  26  -1
M  END
> <Name>
Molecule4575

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4631

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
741

> <KregionPAH_Count>
0

> <Molecular_Weight>
342.30439

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule4577
  MOLSOFT 08121118112D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0031    3.0008    0.0000 C   0  0  0
    1.3039    3.7494    0.0000 C   0  0  0
    2.6004    2.9949    0.0000 C   0  0  0
    3.9020    3.7405    0.0000 C   0  0  0
    4.9392    3.1369    0.0000 C   0  0  0
    3.9072    5.2405    0.0000 C   0  0  0
    2.6108    5.9949    0.0000 C   0  0  0
    1.3092    5.2494    0.0000 C   0  0  0
    0.2720    5.8530    0.0000 O   0  0  0
    2.6159    7.4957    0.0000 C   0  0  0
    3.6569    8.0928    0.0000 C   0  0  0
    1.5786    8.0990    0.0000 C   0  0  0
    2.6195    8.6957    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988   -1.5004    0.0000 C   0  0  0
   -3.6384   -0.9011    0.0000 C   0  0  0
   -2.5984   -2.7004    0.0000 C   0  0  0
   -3.6377   -2.1009    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  2
 10 11  1
 11 12  2
  6 12  1
 12 13  1
 11 14  1
 14 15  1
 14 16  1
 14 17  1
  4 18  2
 18 19  1
 18 20  1
 20 21  2
  2 21  1
 20 22  1
 22 23  1
 22 24  1
 22 25  1
M  END
> <Name>
Molecule4577

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4633

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1776

> <KregionPAH_Count>
0

> <Molecular_Weight>
340.49897

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4580
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  1
 10 12  2
  5 12  1
M  END
> <Name>
Molecule4580

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4636

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1791

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.20437

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4584
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  3
    4.5642   -5.0103    0.0000 C   0  0  0
    5.3142   -3.7112    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  9  1  1
  9 10  1
 10 11  1
  9 11  1
M  END
> <Name>
Molecule4584

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4640

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2898

> <KregionPAH_Count>
0

> <Molecular_Weight>
148.20168

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4586
  MOLSOFT 08121118112D

 37 41  0  0  0  0  0  0  0  0999 V2000
    5.8840    6.6881    0.0000 C   0  0  0
    5.8799    5.4881    0.0000 C   0  0  3
    4.5783    4.7426    0.0000 O   0  0  0
    4.5730    3.2426    0.0000 C   0  0  3
    5.8695    2.4881    0.0000 C   0  0  0
    7.1711    3.2336    0.0000 C   0  0  3
    8.2083    2.6300    0.0000 N   0  0  0
    7.1763    4.7336    0.0000 C   0  0  3
    8.2176    5.3300    0.0000 O   0  0  0
    3.2722    2.4940    0.0000 O   0  0  0
    3.2691    0.9935    0.0000 C   0  0  3
    4.5671    0.2243    0.0000 C   0  0  0
    4.5671   -1.2660    0.0000 C   0  0  3
    4.5389   -2.4656    0.0000 O   0  0  0
    3.2691   -2.0191    0.0000 C   0  0  0
    1.9711   -1.2660    0.0000 C   0  0  0
    0.6891   -2.0191    0.0000 C   0  0  0
    0.6923   -3.2191    0.0000 O   0  0  0
   -0.6089   -1.2660    0.0000 C   0  0  0
   -1.9070   -2.0191    0.0000 C   0  0  0
   -1.9070   -3.2191    0.0000 O   0  0  0
   -3.2050   -1.2660    0.0000 C   0  0  0
   -4.5030   -2.0191    0.0000 C   0  0  0
   -5.8010   -1.2660    0.0000 C   0  0  0
   -5.8010    0.2243    0.0000 C   0  0  0
   -4.5030    0.9935    0.0000 C   0  0  0
   -4.5030    2.1935    0.0000 O   0  0  0
   -3.2050    0.2243    0.0000 C   0  0  0
   -1.9070    0.9935    0.0000 C   0  0  0
   -1.9070    2.1935    0.0000 O   0  0  0
   -0.6089    0.2243    0.0000 C   0  0  0
    0.6891    0.9935    0.0000 C   0  0  0
    0.6923    2.1935    0.0000 O   0  0  0
    1.9711    0.2243    0.0000 C   0  0  0
    5.8296   -0.4930    0.0000 C   0  0  0
    5.8288    0.7070    0.0000 O   0  0  0
    6.8694   -1.0919    0.0000 C   0  0  0
  2  1  1
  2  3  1
  4  3  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  2  8  1
  8  9  1
  4 10  1
 11 10  1
 11 12  1
 13 12  1
 13 14  1
 13 15  1
 15 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  1
 20 21  2
 20 22  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 26 27  1
 26 28  2
 22 28  1
 28 29  1
 29 30  2
 29 31  1
 19 31  2
 31 32  1
 32 33  1
 32 34  2
 11 34  1
 16 34  1
 13 35  1
 35 36  2
 35 37  1
M  END
> <Name>
Molecule4586

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4642

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1321

> <KregionPAH_Count>
0

> <Molecular_Weight>
513.49327

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4589
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
M  END
> <Name>
Molecule4589

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4646

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2489

> <KregionPAH_Count>
0

> <Molecular_Weight>
151.16256

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4591
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 Cl  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Br  0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
M  END
> <Name>
Molecule4591

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4648

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
143

> <KregionPAH_Count>
0

> <Molecular_Weight>
191.8818

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4592
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    2.5956   -2.7031    0.0000 Br  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
M  END
> <Name>
Molecule4592

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4649

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
873

> <KregionPAH_Count>
0

> <Molecular_Weight>
185.06106

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4593
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.0432   -3.5994    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
M  END
> <Name>
Molecule4593

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4650

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
26

> <KregionPAH_Count>
0

> <Molecular_Weight>
140.567

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4596
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule4596

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4653

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2972

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.15062

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4603
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2707   -1.9497    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    2.3239   -0.1258    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -1.2707   -1.9497    0.0000 C   0  0  0
   -2.3239   -0.1258    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  7  9  1
  7 10  1
  2 10  1
 10 11  1
M  END
> <Name>
Molecule4603

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4660

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2487

> <KregionPAH_Count>
0

> <Molecular_Weight>
157.25325

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4605
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -6.2586    0.1953    0.0000 N   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 10 15  1
 15 16  2
 16 17  1
 17 18  2
  5 18  1
  9 18  1
  6 19  2
  2 19  1
M  END
> <Name>
Molecule4605

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
2

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4662

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
372

> <KregionPAH_Count>
0

> <Molecular_Weight>
243.30252

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4608
  MOLSOFT 08121118112D

 27 30  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -1.2800    5.9966    0.0000 C   0  0  0
   -1.2817    7.5095    0.0000 C   0  0  0
   -2.5746    8.2642    0.0000 C   0  0  0
   -2.5673    9.7612    0.0000 C   0  0  0
   -3.8602   10.5159    0.0000 C   0  0  0
   -5.1605    9.7735    0.0000 C   0  0  0
   -5.1678    8.2765    0.0000 C   0  0  0
   -3.8749    7.5218    0.0000 C   0  0  0
   -3.8823    6.0248    0.0000 C   0  0  0
   -5.1897    5.2878    0.0000 S   0  0  0
   -6.2231    5.8980    0.0000 O   0  0  0
   -5.2019    4.0879    0.0000 O   0  0  0
   -6.2349    4.6982    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 17 22  1
 22 23  2
 14 23  1
 23 24  1
 24 25  2
 24 26  2
 24 27  1
M  END
> <Name>
Molecule4608

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4665

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1610

> <KregionPAH_Count>
0

> <Molecular_Weight>
378.40115

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4609
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.2489    3.5938    0.0000 O   0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0
   -2.3272    3.6028    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  4 13  1
  8 13  1
M  END
> <Name>
Molecule4609

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4666

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3220

> <KregionPAH_Count>
0

> <Molecular_Weight>
173.16807

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4610
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.9440   -0.8143    0.0000 C   0  0  0
    5.9056   -1.4158    0.0000 O   0  0  0
    4.6043   -0.6682    0.0000 C   0  0  0
    4.6043    0.8382    0.0000 C   0  0  0
    3.3044    1.5915    0.0000 C   0  0  0
    1.9924    0.8382    0.0000 C   0  0  0
    0.7168    1.5915    0.0000 C   0  0  0
    0.7255    3.0922    0.0000 O   0  0  0
   -0.3098    3.6990    0.0000 C   0  0  0
   -0.5831    0.8382    0.0000 C   0  0  0
   -2.0045    1.2999    0.0000 C   0  0  0
   -2.8792    0.0850    0.0000 C   0  0  0
   -2.0045   -1.1298    0.0000 O   0  0  0
   -0.5831   -0.6682    0.0000 C   0  0  0
    0.7168   -1.4214    0.0000 N   0  0  0
    1.9924   -0.6682    0.0000 C   0  0  0
    3.3044   -1.4214    0.0000 C   0  0  0
    3.3133   -2.9221    0.0000 O   0  0  0
    4.3558   -3.5165    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  7 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 10 14  1
 14 15  2
 15 16  1
  6 16  1
 16 17  2
  3 17  1
 17 18  1
 18 19  1
M  END
> <Name>
Molecule4610

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4667

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4329

> <KregionPAH_Count>
0

> <Molecular_Weight>
261.2732

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4611
  MOLSOFT 08121118112D

 38 41  0  0  0  0  0  0  0  0999 V2000
   -2.3272    3.6028    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0
   -0.2489    3.5938    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6486   -1.3517    0.0000 O   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2907   -2.9981    0.0000 C   0  0  0
   -2.3272   -3.6028    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 O   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    3.6321    1.3486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    3.8926   -1.4990    0.0000 C   0  0  0
    5.1908   -0.7524    0.0000 C   0  0  0
    5.1970    0.4475    0.0000 C   0  0  0
    6.4945   -1.5201    0.0000 C   0  0  0
    6.4905   -3.0171    0.0000 C   0  0  0
    7.7851   -3.7689    0.0000 C   0  0  0
    9.0884   -3.0245    0.0000 C   0  0  0
   10.1252   -3.6287    0.0000 C   0  0  0
    9.0936   -1.8245    0.0000 C   0  0  0
    7.7811   -5.2660    0.0000 C   0  0  0
    8.8187   -5.8687    0.0000 O   0  0  0
    6.4825   -6.0112    0.0000 C   0  0  0
    6.4794   -7.2112    0.0000 O   0  0  0
    5.1878   -5.2594    0.0000 C   0  0  0
    3.8877   -6.0092    0.0000 C   0  0  0
    3.8862   -7.2092    0.0000 O   0  0  0
    5.1919   -3.7624    0.0000 C   0  0  0
    3.8973   -3.0106    0.0000 C   0  0  0
    2.8582   -3.6109    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  7  9  2
  9 10  1
 10 11  2
  9 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
 16 17  1
 16 18  1
 18 19  2
  4 19  1
 12 19  1
 15 20  1
 20 21  2
 21 22  1
 21 23  1
 23 24  2
 24 25  1
 25 26  1
 26 27  1
 26 28  1
 25 29  2
 29 30  1
 29 31  1
 31 32  1
 31 33  2
 33 34  1
 34 35  2
 33 36  1
 24 36  1
 36 37  2
 20 37  1
 37 38  1
M  END
> <Name>
Molecule4611

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4668

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1109

> <KregionPAH_Count>
0

> <Molecular_Weight>
518.55439

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
2

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4612
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -4.9447    3.6050    0.0000 C   0  0  0
   -3.9067    3.0027    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 N   0  0  0
   -5.2118    0.7566    0.0000 C   0  0  0
   -6.2490    1.3600    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    3.6321    1.3486    0.0000 O   0  0  0
    1.2964    1.4973    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
    1.2964   -2.9981    0.0000 C   0  0  0
    0.2576   -3.5988    0.0000 F   0  0  0
    2.3358   -3.5978    0.0000 F   0  0  0
    1.2970   -4.1981    0.0000 F   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 12 14  1
 14 15  1
  9 15  1
 15 16  2
  6 16  1
 10 17  1
 17 18  1
 17 19  1
 17 20  1
M  END
> <Name>
Molecule4612

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4669

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1763

> <KregionPAH_Count>
0

> <Molecular_Weight>
285.26166

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4614
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.0267    3.7021    0.0000 O   0  5  0
    1.0055    3.0900    0.0000 N   0  3  0
    2.0514    3.6782    0.0000 O   0  0  0
    0.9876    1.5922    0.0000 C   0  0  0
    2.1968    0.6852    0.0000 C   0  0  0
    1.7333   -0.7256    0.0000 N   0  0  0
    0.2217   -0.7054    0.0000 C   0  0  0
   -0.9876   -1.5720    0.0000 S   0  0  0
   -2.1968   -0.7054    0.0000 C   0  0  0
   -1.7333    0.7457    0.0000 C   0  0  0
   -0.2419    0.7054    0.0000 N   0  0  0
    3.6284    1.1358    0.0000 C   0  0  0
    4.7992    0.2058    0.0000 C   0  0  0
    6.1942    0.7573    0.0000 C   0  0  0
    6.4140    2.2411    0.0000 C   0  0  0
    7.5299    2.6823    0.0000 Cl  0  0  0
    5.2389    3.1734    0.0000 C   0  0  0
    3.8440    2.6219    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  1
  4 11  1
  7 11  1
  5 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  2
 12 18  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4614

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4671

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2220

> <KregionPAH_Count>
0

> <Molecular_Weight>
281.71812

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4616
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
    5.6440   -1.2674    0.0000 O   0  0  0
    4.6043   -0.6682    0.0000 C   0  0  0
    3.3044   -1.4214    0.0000 O   0  0  0
    1.9924   -0.6682    0.0000 C   0  0  0
    0.7168   -1.4214    0.0000 C   0  0  0
   -0.5831   -0.6682    0.0000 C   0  0  0
   -2.0045   -1.1298    0.0000 O   0  0  0
   -2.8792    0.0850    0.0000 C   0  0  0
   -2.0045    1.2999    0.0000 C   0  0  0
   -0.5831    0.8382    0.0000 C   0  0  0
    0.7168    1.5915    0.0000 C   0  0  0
    1.9924    0.8382    0.0000 C   0  0  0
    3.3044    1.5915    0.0000 C   0  0  0
    4.6043    0.8382    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
  6 10  2
 10 11  1
 11 12  2
  4 12  1
 12 13  1
 13 14  2
  2 14  1
M  END
> <Name>
Molecule4616

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4673

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2081

> <KregionPAH_Count>
0

> <Molecular_Weight>
186.16354

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4617
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.8329   -3.0529    0.0000 C   0  0  0
    3.1255   -2.0835    0.0000 O   0  0  0
    1.6332   -2.2426    0.0000 C   0  0  0
    1.1470   -3.3397    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -2.3548    0.7651    0.0000 Cl  0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 Cl  0  0  0
    0.0031    2.7742    0.0000 N   0  3  0
    1.0432    3.3727    0.0000 O   0  0  0
   -1.0351    3.3760    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  8 10  1
  5 10  2
 10 11  1
  7 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule4617

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4674

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2955

> <KregionPAH_Count>
0

> <Molecular_Weight>
239.99772

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4618
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -8.8378    3.5932    0.0000 Cl  0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
 10 16  1
  7 17  1
 17 18  2
  4 18  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4618

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4675

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
390

> <KregionPAH_Count>
0

> <Molecular_Weight>
259.6877

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4619
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.0178   -4.7292    0.0000 C   0  0  0
    1.7978   -3.5496    0.0000 O   0  0  0
    2.9374   -2.5729    0.0000 C   0  0  0
    4.0691   -2.9718    0.0000 O   0  0  0
    2.6690   -1.1314    0.0000 C   0  0  3
    3.3508    0.0290    0.0000 O   0  0  0
    2.6690    1.2040    0.0000 C   0  0  3
    2.0701    0.1641    0.0000 C   0  0  0
    1.2910    1.2040    0.0000 C   0  0  3
    1.9166    2.2280    0.0000 C   0  0  0
    0.0913    1.1770    0.0000 O   0  0  0
    0.6092    0.0290    0.0000 O   0  0  0
    1.2910   -1.1314    0.0000 C   0  0  0
    0.6949   -2.1729    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  5  3  1
  5  6  1
  7  6  1
  5  7  1
  7  8  1
  7  9  1
  9 10  1
  9 11  1
  9 12  1
 12 13  1
  5 13  1
 13 14  2
M  END
> <Name>
Molecule4619

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4676

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2581

> <KregionPAH_Count>
0

> <Molecular_Weight>
202.1614

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4620
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 C   0  0  0
    5.2030   -1.5008    0.0000 N   0  0  0
    6.2431   -2.0994    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  5 10  1
 10 11  2
M  END
> <Name>
Molecule4620

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4677

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3388

> <KregionPAH_Count>
0

> <Molecular_Weight>
158.24131

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4621
  MOLSOFT 08121118112D

 28 32  0  0  0  0  0  0  0  0999 V2000
    5.8362   -4.7165    0.0000 C   0  0  0
    4.6404   -4.6168    0.0000 O   0  0  0
    4.0000   -3.2600    0.0000 C   0  0  0
    4.8800   -2.0000    0.0000 C   0  0  0
    4.2400   -0.5900    0.0000 C   0  0  0
    4.9350    0.3883    0.0000 O   0  0  0
    2.7000   -0.4500    0.0000 C   0  0  0
    2.0400    0.9300    0.0000 C   0  0  0
    2.7188    1.9196    0.0000 O   0  0  0
    0.5000    1.0500    0.0000 C   0  0  0
   -0.1300    2.4500    0.0000 C   0  0  0
    0.7432    3.6702    0.0000 O   0  0  0
    0.2480    4.7632    0.0000 C   0  0  0
   -1.6600    2.6000    0.0000 C   0  0  0
   -2.5400    1.3200    0.0000 C   0  0  0
   -4.0800    1.1300    0.0000 O   0  0  0
   -4.3800   -0.3300    0.0000 C   0  0  3
   -5.5100   -1.4000    0.0000 O   0  0  0
   -4.8600   -2.8000    0.0000 C   0  0  0
   -3.3300   -2.6100    0.0000 C   0  0  0
   -3.0300   -1.1000    0.0000 C   0  0  3
   -1.9000    0.0000    0.0000 C   0  0  0
   -0.3500   -0.1800    0.0000 C   0  0  0
    0.2600   -1.5800    0.0000 O   0  0  0
    1.8000   -1.7200    0.0000 C   0  0  0
    2.4500   -3.1200    0.0000 C   0  0  0
    1.5865   -4.3469    0.0000 O   0  0  0
    2.0902   -5.4361    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 12 13  1
 11 14  1
 14 15  2
 15 16  1
 17 16  1
 17 18  1
 18 19  1
 19 20  1
 21 20  1
 17 21  1
 21 22  1
 15 22  1
 22 23  2
 10 23  1
 23 24  1
 24 25  1
  7 25  1
 25 26  2
  3 26  1
 26 27  1
 27 28  1
M  END
> <Name>
Molecule4621

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4678

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3905

> <KregionPAH_Count>
0

> <Molecular_Weight>
386.35211

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4623
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -7.7876   -1.5212    0.0000 N   0  0  0
   -7.7817   -2.7212    0.0000 C   0  0  0
   -8.8299   -0.9266    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 12 15  1
 15 16  1
 15 17  1
  7 18  1
 18 19  2
  4 19  1
M  END
> <Name>
Molecule4623

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4680

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
846

> <KregionPAH_Count>
0

> <Molecular_Weight>
254.36997

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4624
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Br  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
  9 11  1
 11 12  2
 11 13  1
M  CHG  4   1  -1   2   1  11   1  13  -1
M  END
> <Name>
Molecule4624

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4681

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
442

> <KregionPAH_Count>
0

> <Molecular_Weight>
247.00302

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule4625
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 O   0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0
   -2.6005    2.9949    0.0000 C   0  0  0
   -3.9021    3.7404    0.0000 C   0  0  0
   -3.9073    5.2404    0.0000 C   0  0  0
   -4.9486    5.8368    0.0000 Cl  0  0  0
   -2.6108    5.9949    0.0000 C   0  0  0
   -1.3092    5.2494    0.0000 C   0  0  0
   -0.2721    5.8530    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
  7 13  1
 13 14  1
  5 15  2
 15 16  1
 16 17  2
  3 17  1
 16 18  1
 18 19  2
 18 20  1
M  CHG  2  18   1  20  -1
M  END
> <Name>
Molecule4625

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4682

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3272

> <KregionPAH_Count>
0

> <Molecular_Weight>
314.12086

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4626
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -3.0008    0.0000 C   0  0  0
   -1.2978   -3.7529    0.0000 C   0  0  0
   -1.2955   -5.2529    0.0000 C   0  0  0
    0.0048   -6.0009    0.0000 C   0  0  0
    1.3026   -5.2488    0.0000 C   0  0  0
    1.3002   -3.7488    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
M  END
> <Name>
Molecule4626

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4683

> <Kazius>
1

> <KaziusExpAmes>
1
1

> <KaziusIndex>
333
3484

> <KregionPAH_Count>
0

> <Molecular_Weight>
169.22244

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4627
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  3  9  1
M  END
> <Name>
Molecule4627

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4684

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1285

> <KregionPAH_Count>
0

> <Molecular_Weight>
120.19158

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4631
  MOLSOFT 08121118112D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
   -6.4939    0.7411    0.0000 N   0  3  0
   -6.4903   -0.4589    0.0000 O   0  0  0
   -7.5351    1.3377    0.0000 O   0  5  0
   -6.4987    3.7473    0.0000 N   0  3  0
   -6.4989    4.9473    0.0000 O   0  0  0
   -7.5380    3.1475    0.0000 O   0  5  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 12 14  1
 14 15  2
 14 16  1
 11 17  1
 17 18  2
 17 19  1
  7 20  1
 20 21  2
  4 21  1
 20 22  1
 22 23  2
 22 24  1
M  CHG  8   1  -1   2   1  14   1  16  -1  17   1  19  -1  22   1  24  -1
M  END
> <Name>
Molecule4631

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4688

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3386

> <KregionPAH_Count>
0

> <Molecular_Weight>
334.19803

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
4

> <triazene_Count>
0

$$$$
Molecule4632
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -3.4347   -5.9906    0.0000 C   0  0  0
   -2.2389   -5.8901    0.0000 C   0  0  0
   -1.3815   -7.1219    0.0000 C   0  0  0
    0.1038   -6.9966    0.0000 C   0  0  3
    1.2830   -6.2026    0.0000 C   0  0  3
    1.8954   -4.8324    0.0000 C   0  0  0
    3.0890   -4.7091    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 O   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 C   0  0  0
   -1.3040    3.5228    0.0000 C   0  0  0
   -2.3441    4.1213    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
    1.4719   -7.6116    0.0000 C   0  0  0
    2.6653   -7.4861    0.0000 C   0  0  0
    1.0117   -8.7198    0.0000 C   0  0  0
   -1.7285   -4.8041    0.0000 C   0  0  0
  1  2  1
  2  3  2
  4  3  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  3
 12 16  2
 16 17  1
 10 17  2
  5 18  1
  4 18  1
 18 19  1
 18 20  1
  2 21  1
M  END
> <Name>
Molecule4632

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4689

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3148

> <KregionPAH_Count>
0

> <Molecular_Weight>
286.36548

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4635
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    5.1876   -6.0124    0.0000 C   0  0  0
    5.1824   -7.5124    0.0000 C   0  0  0
    3.8808   -8.2579    0.0000 C   0  0  0
    2.5844   -7.5034    0.0000 C   0  0  0
    2.5895   -6.0034    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  2 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
M  END
> <Name>
Molecule4635

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4692

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1378

> <KregionPAH_Count>
0

> <Molecular_Weight>
212.24718

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4636
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -3.3560    1.3452    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    3.7889    0.0269    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.0907   -2.3426    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  6  8  1
  8  9  2
  9 10  1
  9 11  1
  5 11  1
 11 12  1
M  END
> <Name>
Molecule4636

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4693

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3812

> <KregionPAH_Count>
0

> <Molecular_Weight>
161.20373

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4640
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    1.3497    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  3
M  END
> <Name>
Molecule4640

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4697

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1132

> <KregionPAH_Count>
0

> <Molecular_Weight>
71.0779

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4641
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -5.7602    0.2253    0.0000 O   0  5  0
   -4.7022    0.7916    0.0000 N   0  3  0
   -4.6640    1.9910    0.0000 O   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
    4.3482   -0.0817    0.0000 N   0  3  0
    5.3989    0.4980    0.0000 O   0  0  0
    4.3252   -1.2815    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
  7 16  1
 16 17  2
  4 17  1
 11 18  1
 18 19  2
 18 20  1
M  CHG  4   1  -1   2   1  18   1  20  -1
M  END
> <Name>
Molecule4641

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4698

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
792

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.22431

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule4642
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
M  END
> <Name>
Molecule4642

> <AcidHalide_Count>
1

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4699

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3345

> <KregionPAH_Count>
0

> <Molecular_Weight>
107.53884

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4645
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -2.3272    3.6028    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.9122   -1.4966    0.0000 C   0  0  0
   -4.9506   -0.8952    0.0000 O   0  0  0
   -3.9141   -2.6966    0.0000 O   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 F   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    3.8926    1.4990    0.0000 N   0  0  0
    3.8951    2.9990    0.0000 C   0  0  0
    5.1953    3.7469    0.0000 C   0  0  0
    6.4931    2.9949    0.0000 N   0  0  0
    7.5333    3.5932    0.0000 C   0  0  0
    6.4907    1.4949    0.0000 C   0  0  0
    5.1905    0.7469    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  6  8  1
  5  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  1
 13 15  2
 15 16  1
 16 17  2
  3 17  1
 11 17  1
 15 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 21 23  1
 23 24  1
 18 24  1
M  END
> <Name>
Molecule4645

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4702

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2552

> <KregionPAH_Count>
0

> <Molecular_Weight>
333.3574

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4649
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  3
   -4.0195    1.4524    0.0000 O   0  0  0
   -3.2716    2.7526    0.0000 C   0  0  3
   -3.2550    4.2431    0.0000 C   0  0  0
   -2.2088    4.8308    0.0000 O   0  0  0
   -4.5456    5.0091    0.0000 C   0  0  0
   -4.5310    6.5090    0.0000 C   0  0  0
   -5.8226    7.2717    0.0000 C   0  0  0
   -7.1289    6.5345    0.0000 C   0  0  0
   -7.1437    5.0346    0.0000 C   0  0  0
   -5.8520    4.2719    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 11  8  1
 11 12  1
 13 12  1
 11 13  1
 13 14  1
 14 15  2
 14 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
M  END
> <Name>
Molecule4649

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4706

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3500

> <KregionPAH_Count>
0

> <Molecular_Weight>
281.3059

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4652
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  5  8  1
  8  9  2
  2  9  1
M  END
> <Name>
Molecule4652

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4709

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4223

> <KregionPAH_Count>
0

> <Molecular_Weight>
118.1757

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4654
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -7.2910   -0.7164    0.0000 O   0  5  0
   -6.5566    0.2326    0.0000 N   0  3  0
   -7.0116    1.3430    0.0000 O   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 12 17  1
 17 18  2
 18 19  1
 19 20  2
  7 20  1
 11 20  1
  8 21  2
  4 21  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4654

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
2

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4711

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2598

> <KregionPAH_Count>
0

> <Molecular_Weight>
273.28544

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4655
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 N   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 N   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
  7 13  1
 13 14  1
 14 15  2
  5 15  1
 15 16  1
  2 16  2
M  END
> <Name>
Molecule4655

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4712

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2387

> <KregionPAH_Count>
0

> <Molecular_Weight>
210.23459

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4656
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.5190    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  3
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    4.7737   -1.2093    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
  2 15  1
  9 15  1
M  END
> <Name>
Molecule4656

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4713

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2958

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.27166

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4657
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 C   0  0  0
   -2.5951    3.0039    0.0000 C   0  0  0
   -1.2935    3.7495    0.0000 C   0  0  0
   -1.2883    5.2495    0.0000 C   0  0  0
   -2.5848    6.0040    0.0000 C   0  0  0
   -2.5806    7.2040    0.0000 N   0  0  0
   -3.8864    5.2585    0.0000 C   0  0  0
   -3.8915    3.7585    0.0000 C   0  0  0
   -5.1955    3.0153    0.0000 N   0  3  0
   -6.2317    3.6204    0.0000 O   0  0  0
   -5.2017    1.8153    0.0000 O   0  5  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
  7 13  1
 13 14  1
 14 15  2
 14 16  1
  5 17  1
 17 18  2
  2 18  1
 17 19  1
 19 20  2
 19 21  1
M  CHG  4  14   1  16  -1  19   1  21  -1
M  END
> <Name>
Molecule4657

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4714

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1315

> <KregionPAH_Count>
0

> <Molecular_Weight>
288.25877

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule4658
  MOLSOFT 08121118112D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -3.6251    2.6919    0.0000 C   0  0  0
   -3.6187    1.4919    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.1812    2.6271    0.0000 C   0  0  0
    3.6500    2.9355    0.0000 C   0  0  0
    4.0244    4.0756    0.0000 O   0  0  0
    4.4505    2.0415    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    3.7889    0.0269    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    1.3877   -3.5218    0.0000 O   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.1295   -4.3524    0.0000 C   0  0  0
    5.5991   -4.6533    0.0000 C   0  0  0
    6.5944   -3.5310    0.0000 C   0  0  0
    7.7700   -3.7717    0.0000 Cl  0  0  0
    6.1201   -2.1080    0.0000 C   0  0  0
    4.6506   -1.8071    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  7  9  1
  9 10  1
 10 11  1
 11 12  2
 11 13  1
  9 14  2
 14 15  1
 14 16  1
  6 16  1
 16 17  1
 17 18  2
 17 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 22 24  1
 24 25  2
 19 25  1
M  END
> <Name>
Molecule4658

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
208

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4715

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
357.78764

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4659
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -5.7645   -1.7275    0.0000 O   0  5  0
   -4.7184   -2.3153    0.0000 N   0  3  0
   -4.7047   -3.5152    0.0000 O   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
    4.3663    2.9323    0.0000 N   0  3  0
    4.3727    4.1323    0.0000 O   0  0  0
    5.4025    2.3270    0.0000 O   0  5  0
   -2.1332   -2.2973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  7 16  1
 11 16  1
 13 17  1
 17 18  2
 17 19  1
  8 20  2
  4 20  1
M  CHG  4   1  -1   2   1  17   1  19  -1
M  END
> <Name>
Molecule4659

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4716

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3759

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.2402

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule4661
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0
   -1.5548   -3.6021    0.0000 O   0  0  0
   -3.8933   -3.7570    0.0000 C   0  0  0
   -4.0312   -5.2379    0.0000 C   0  0  0
   -5.4984   -5.5497    0.0000 S   0  0  0
   -6.2484   -4.2507    0.0000 C   0  0  0
   -5.2447   -3.1360    0.0000 C   0  0  0
   -7.7381   -4.0910    0.0000 N   0  3  0
   -8.2246   -2.9941    0.0000 O   0  0  0
   -8.4452   -5.0606    0.0000 O   0  5  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  2
 12 16  1
 15 17  1
 17 18  2
 17 19  1
  8 20  2
  4 20  1
M  CHG  4   1  -1   2   1  17   1  19  -1
M  END
> <Name>
Molecule4661

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4718

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
901

> <KregionPAH_Count>
0

> <Molecular_Weight>
293.25537

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule4662
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
M  END
> <Name>
Molecule4662

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4719

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
450

> <KregionPAH_Count>
0

> <Molecular_Weight>
138.99108

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4663
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  7  9  1
M  END
> <Name>
Molecule4663

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4720

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3078

> <KregionPAH_Count>
0

> <Molecular_Weight>
128.16897

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4664
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    6.1948   -2.2606    0.0000 O   0  0  0
    5.5976   -1.2198    0.0000 C   0  0  0
    6.3495    0.0668    0.0000 C   0  0  0
    5.5976    1.3869    0.0000 C   0  0  0
    4.0937    1.3869    0.0000 C   0  0  0
    3.3418    0.0668    0.0000 C   0  0  0
    4.0937   -1.2198    0.0000 C   0  0  0
    3.3418   -2.5064    0.0000 C   0  0  0
    1.8547   -2.5064    0.0000 C   0  0  0
    1.0861   -1.2198    0.0000 C   0  0  0
   -0.4010   -1.2198    0.0000 N   0  0  0
   -1.1529    0.0668    0.0000 C   0  0  0
   -2.6567    0.0668    0.0000 C   0  0  0
   -3.4087    1.3869    0.0000 C   0  0  0
   -2.6567    2.6735    0.0000 C   0  0  0
   -3.4087    3.9768    0.0000 C   0  0  0
   -2.6567    5.2634    0.0000 C   0  0  0
   -1.1529    5.2634    0.0000 C   0  0  0
   -0.4010    3.9768    0.0000 C   0  0  0
   -1.1529    2.6735    0.0000 C   0  0  0
   -0.4010    1.3869    0.0000 C   0  0  0
    1.0861    1.3869    0.0000 C   0  0  0
    1.8547    0.0668    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 15 20  1
 20 21  2
 12 21  1
 21 22  1
 22 23  2
  6 23  1
 10 23  1
M  END
> <Name>
Molecule4664

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4721

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2582

> <KregionPAH_Count>
0

> <Molecular_Weight>
295.33402

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
3

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4665
  MOLSOFT 08121118112D

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    5.2030   -1.5008    0.0000 C   0  0  0
    6.2431   -2.0994    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 P   0  0  0
   10.3999    0.0000    0.0000 O   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  3
   13.0030   -1.5008    0.0000 C   0  0  0
   14.0431   -2.0994    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   17.9393    0.1503    0.0000 C   0  0  0
    9.1030    2.2508    0.0000 O   0  0  0
   10.4038    2.9994    0.0000 C   0  0  0
   10.4069    4.5002    0.0000 C   0  0  3
    9.1100    5.2556    0.0000 C   0  0  0
    9.1138    6.4556    0.0000 C   0  0  0
   11.7077    5.2488    0.0000 C   0  0  0
   11.7108    6.7496    0.0000 C   0  0  0
   13.0117    7.4982    0.0000 C   0  0  0
   13.0141    8.6982    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  5  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 13 12  1
 13 14  1
 14 15  1
 13 16  1
 16 17  1
 17 18  1
 18 19  1
 10 20  1
 20 21  1
 22 21  1
 22 23  1
 23 24  1
 22 25  1
 25 26  1
 26 27  1
 27 28  1
M  END
> <Name>
Molecule4665

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4722

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3329

> <KregionPAH_Count>
0

> <Molecular_Weight>
418.6337

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4666
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -6.0246    0.0892    0.0000 O   0  5  0
   -5.2274   -0.8077    0.0000 N   0  3  0
   -5.6058   -1.9465    0.0000 O   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
    5.0673    1.4206    0.0000 N   0  3  0
    5.8067    0.4754    0.0000 O   0  0  0
    5.5166    2.5333    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  4 17  1
 16 18  1
  6 18  2
 18 19  1
  9 19  1
 13 19  2
 11 20  1
 20 21  2
 20 22  1
M  CHG  4   1  -1   2   1  20   1  22  -1
M  END
> <Name>
Molecule4666

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4723

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3820

> <KregionPAH_Count>
1

> <Molecular_Weight>
294.26159

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule4667
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6390   -3.6012    0.0000 C   0  0  0
    2.5997   -3.0012    0.0000 C   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    3.6378   -0.9001    0.0000 C   0  0  0
    3.6383   -2.0999    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  1
  3  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
  6 12  1
M  END
> <Name>
Molecule4667

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4724

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1370

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.24413

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4671
  MOLSOFT 08121118112D

 21 26  0  0  0  0  0  0  0  0999 V2000
    2.5926    0.0000    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -1.2991    5.2500    0.0000 C   0  0  0
   -2.5981    6.0000    0.0000 C   0  0  0
   -3.8971    5.2500    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  1  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  2 19  1
 19 20  1
 15 20  1
 20 21  2
  4 21  1
 12 21  1
M  END
> <Name>
Molecule4671

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4728

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2919

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.30867

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4672
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    0.0037    2.7002    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 10 15  1
M  END
> <Name>
Molecule4672

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4729

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
744

> <KregionPAH_Count>
0

> <Molecular_Weight>
192.25578

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4673
  MOLSOFT 08121118112D

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   18.1999   -1.2000    0.0000 O   0  0  0
   19.4998    0.7500    0.0000 O   0  0  0
   20.7998    0.0000    0.0000 C   0  0  0
   22.0998    0.7500    0.0000 C   0  0  0
   23.3998    0.0000    0.0000 C   0  0  0
   24.4392    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  2
 16 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
M  END
> <Name>
Molecule4673

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4730

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3698

> <KregionPAH_Count>
0

> <Molecular_Weight>
314.46016

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4674
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.8024   -2.6887    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  3
    6.4990   -0.7409    0.0000 N   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    5.2024   -2.6932    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
   10.1394   -1.3343    0.0000 O   0  0  0
    9.0969    0.4636    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
 14 15  1
  2 16  1
 16 17  2
 16 18  1
M  END
> <Name>
Molecule4674

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4731

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2993

> <KregionPAH_Count>
0

> <Molecular_Weight>
292.11534

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4676
  MOLSOFT 08121118112D

 20 20  0  0  0  0  0  0  0  0999 V2000
    7.7798  -11.7187    0.0000 C   0  0  0
    7.7815  -10.5187    0.0000 C   0  0  0
    6.4833   -9.7656    0.0000 C   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 O   0  0  0
   -2.5955   -2.7031    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  1
 18 19  1
 17 20  2
 12 20  1
M  END
> <Name>
Molecule4676

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4733

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
201

> <KregionPAH_Count>
0

> <Molecular_Weight>
278.38654

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4678
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.8387   -0.8872    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.6060   -6.0003    0.0000 C   0  0  0
   -2.6060   -7.5003    0.0000 C   0  0  0
   -1.3070   -8.2503    0.0000 C   0  0  0
   -0.0080   -7.5003    0.0000 C   0  0  0
   -0.0079   -6.0003    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
 14 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 17 22  1
M  END
> <Name>
Molecule4678

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4735

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1817

> <KregionPAH_Count>
0

> <Molecular_Weight>
304.38075

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4679
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -3.3866    4.3100    0.0000 C   0  0  0
   -4.0003    3.2788    0.0000 C   0  0  0
   -3.2691    1.9709    0.0000 C   0  0  0
   -3.8948    0.6257    0.0000 N   0  0  0
   -2.7999   -0.3598    0.0000 C   0  0  0
   -2.7999   -1.8770    0.0000 C   0  0  0
   -1.4860   -2.6434    0.0000 C   0  0  0
   -0.1877   -1.8770    0.0000 C   0  0  0
    1.0949   -2.6434    0.0000 C   0  0  0
    2.4088   -1.8770    0.0000 C   0  0  0
    2.4088   -0.3598    0.0000 C   0  0  0
    3.7071    0.3910    0.0000 C   0  0  0
    3.7071    1.8770    0.0000 C   0  0  0
    2.3775    2.6434    0.0000 C   0  0  0
    2.3681    3.8434    0.0000 O   0  0  0
    1.0949    1.8770    0.0000 C   0  0  0
    1.0949    0.3910    0.0000 C   0  0  0
   -0.1877   -0.3598    0.0000 C   0  0  0
   -1.4860    0.3910    0.0000 C   0  0  0
   -1.7832    1.7988    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 11 17  1
 17 18  1
  8 18  1
 18 19  2
  5 19  1
 19 20  1
  3 20  2
M  END
> <Name>
Molecule4679

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4736

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2967

> <KregionPAH_Count>
1

> <Molecular_Weight>
262.30586

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4680
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 Cl  0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 10 12  1
M  END
> <Name>
Molecule4680

> <AcidHalide_Count>
2

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4737

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
513

> <KregionPAH_Count>
0

> <Molecular_Weight>
203.02216

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4682
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    4.9336   -3.1588    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  1
 12 14  2
  7 14  1
M  END
> <Name>
Molecule4682

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4739

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3699

> <KregionPAH_Count>
0

> <Molecular_Weight>
233.0945

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4683
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
  8  9  1
M  END
> <Name>
Molecule4683

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4740

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3269

> <KregionPAH_Count>
0

> <Molecular_Weight>
141.59812

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4684
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -0.2116   -4.0497    0.0000 O   0  5  0
   -1.2534   -3.4542    0.0000 N   0  3  0
   -2.2898   -4.0591    0.0000 O   0  0  0
   -1.2594   -1.9530    0.0000 C   0  0  0
   -2.5371   -1.2229    0.0000 C   0  0  0
   -2.5371    0.2373    0.0000 C   0  0  0
   -1.2594    0.9674    0.0000 C   0  0  0
   -0.9674    2.4458    0.0000 C   0  0  0
    0.8944    2.4276    0.0000 C   0  0  0
    1.2777    0.9674    0.0000 C   0  0  0
    2.5553    0.2373    0.0000 C   0  0  0
    2.5553   -1.2229    0.0000 C   0  0  0
    1.2777   -1.9530    0.0000 C   0  0  0
    0.0000   -1.2229    0.0000 C   0  0  0
    0.0000    0.2373    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  4 14  1
 14 15  2
  7 15  1
 10 15  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4684

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4741

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2417

> <KregionPAH_Count>
0

> <Molecular_Weight>
199.20536

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4685
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 N   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 N   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 10 12  2
 12 13  1
  7 13  1
 13 14  2
 14 15  1
  5 15  1
 15 16  2
  2 16  1
M  END
> <Name>
Molecule4685

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4742

> <Kazius>
1

> <KaziusExpAmes>
1
1
1

> <KaziusIndex>
38
712
3633

> <KregionPAH_Count>
0

> <Molecular_Weight>
209.24654

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4688
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  7  6  1
  2  7  1
  7  8  1
M  END
> <Name>
Molecule4688

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4745

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
659

> <KregionPAH_Count>
0

> <Molecular_Weight>
112.12652

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4690
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    3.9217   -1.7533    0.0000 O   0  5  0
    3.7550   -0.5649    0.0000 N   0  3  0
    4.7011    0.1733    0.0000 O   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 N   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 11 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  4 21  1
 21 22  1
  7 22  1
 22 23  2
 10 23  1
 18 23  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4690

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4747

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3394

> <KregionPAH_Count>
0

> <Molecular_Weight>
298.2949

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4691
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -3.6486    1.3517    0.0000 I   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 Cl  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  2 13  1
  8 13  1
M  END
> <Name>
Molecule4691

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4748

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1205

> <KregionPAH_Count>
0

> <Molecular_Weight>
305.49957

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4692
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 F   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 F   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
M  END
> <Name>
Molecule4692

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4749

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2910

> <KregionPAH_Count>
0

> <Molecular_Weight>
115.08082

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4696
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -6.2395    3.5946    0.0000 O   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
M  END
> <Name>
Molecule4696

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4753

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
54

> <KregionPAH_Count>
0

> <Molecular_Weight>
186.2066

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4697
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -3.0008    0.0000 C   0  0  0
   -1.2978   -3.7529    0.0000 C   0  0  0
   -1.2955   -5.2529    0.0000 C   0  0  0
    0.0048   -6.0009    0.0000 C   0  0  0
    1.3026   -5.2488    0.0000 C   0  0  0
    1.3002   -3.7488    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  3
    6.6212   -1.4476    0.0000 C   0  0  0
    5.8711   -2.7466    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 15  1  1
 15 16  1
 16 17  1
 15 17  1
M  END
> <Name>
Molecule4697

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4754

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3305

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.27046

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4698
  MOLSOFT 08121118112D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -4.6560    0.8780    0.0000 C   0  0  0
   -3.6217    1.4865    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -0.9991    2.7132    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 O   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.0907   -2.3426    0.0000 O   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
   -0.9991   -2.7132    0.0000 O   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.6217   -1.4865    0.0000 C   0  0  0
   -4.9153   -0.7255    0.0000 C   0  0  0
   -6.2216   -1.4644    0.0000 C   0  0  0
   -6.2318   -2.6643    0.0000 C   0  0  0
   -7.5151   -0.7033    0.0000 C   0  0  0
   -8.8215   -1.4422    0.0000 C   0  0  0
  -10.1150   -0.6811    0.0000 C   0  0  0
  -11.1595   -1.2719    0.0000 O   0  0  0
  -10.1048    0.5188    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  4  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
  6 11  2
 11 12  1
 12 13  1
 12 14  2
  3 14  1
 14 15  1
 15 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  1
 20 21  1
 21 22  2
 21 23  1
M  END
> <Name>
Molecule4698

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4755

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3803

> <KregionPAH_Count>
0

> <Molecular_Weight>
320.33709

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4699
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Br  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  3  9  1
M  END
> <Name>
Molecule4699

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4756

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3339

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.03388

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4702
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.0037    2.7002    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  3  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -4.9360    1.3500    0.0000 N   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 N   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  8  9  1
  3  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
  2 17  1
 11 17  1
M  CHG  1   2   1
M  END
> <Name>
Molecule4702

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4759

> <Kazius>
1

> <KaziusExpAmes>
1
1

> <KaziusIndex>
4034
4328

> <KregionPAH_Count>
0

> <Molecular_Weight>
224.28105

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4704
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -6.2352    0.9050    0.0000 O   0  5  0
   -5.1950    1.5032    0.0000 N   0  3  0
   -5.1933    2.7032    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
    5.1981   -1.4978    0.0000 N   0  3  0
    6.2364   -0.8963    0.0000 O   0  0  0
    5.2002   -2.6978    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
 15 16  1
  7 16  1
 16 17  2
  4 17  1
 11 18  1
 18 19  2
 18 20  1
M  CHG  4   1  -1   2   1  18   1  20  -1
M  END
> <Name>
Molecule4704

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4761

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1525

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.20044

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule4705
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 S   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
  6 14  1
 14 15  2
  3 15  1
M  END
> <Name>
Molecule4705

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4762

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1490

> <KregionPAH_Count>
0

> <Molecular_Weight>
215.27096

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4706
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
    4.5671    0.2243    0.0000 C   0  0  0
    4.5671   -1.2660    0.0000 C   0  0  0
    3.2691   -2.0191    0.0000 C   0  0  0
    1.9711   -1.2660    0.0000 C   0  0  0
    0.6891   -2.0191    0.0000 C   0  0  0
   -0.6089   -1.2660    0.0000 C   0  0  0
   -1.9070   -2.0191    0.0000 C   0  0  0
   -3.2050   -1.2660    0.0000 C   0  0  0
   -4.5030   -2.0191    0.0000 C   0  0  0
   -5.8010   -1.2660    0.0000 C   0  0  0
   -5.8010    0.2243    0.0000 C   0  0  0
   -4.5030    0.9935    0.0000 C   0  0  0
   -3.2050    0.2243    0.0000 C   0  0  0
   -1.9070    0.9935    0.0000 C   0  0  0
   -0.6089    0.2243    0.0000 C   0  0  0
    0.6891    0.9935    0.0000 C   0  0  0
    1.9711    0.2243    0.0000 C   0  0  0
    3.2691    0.9935    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  8 13  1
 13 14  2
 14 15  1
  6 15  1
 15 16  2
 16 17  1
  4 17  1
 17 18  2
  1 18  1
M  END
> <Name>
Molecule4706

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4763

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2979

> <KregionPAH_Count>
0

> <Molecular_Weight>
228.28787

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4707
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
    2.6000   -1.5007    0.0000 C   0  0  0
    1.5611   -2.1014    0.0000 O   0  0  0
    2.6028    1.5300    0.0000 C   0  0  0
    3.6428    2.1286    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  1
  3  8  1
  8  9  1
M  END
> <Name>
Molecule4707

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4764

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3264

> <KregionPAH_Count>
0

> <Molecular_Weight>
136.14638

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4708
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    3.9000    1.9500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  5  4  1
  5  6  1
  5  7  1
M  END
> <Name>
Molecule4708

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4766

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
572

> <KregionPAH_Count>
0

> <Molecular_Weight>
102.17476

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4711
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    5.9009   -2.6212    0.0000 C   0  0  0
    5.9025   -1.4212    0.0000 O   0  0  0
    4.6043   -0.6682    0.0000 C   0  0  0
    3.3044   -1.4214    0.0000 C   0  0  0
    1.9924   -0.6682    0.0000 C   0  0  0
    0.7168   -1.4214    0.0000 N   0  0  0
   -0.5831   -0.6682    0.0000 C   0  0  0
   -2.0045   -1.1298    0.0000 O   0  0  0
   -2.8792    0.0850    0.0000 C   0  0  0
   -2.0045    1.2999    0.0000 C   0  0  0
   -0.5831    0.8382    0.0000 C   0  0  0
    0.7168    1.5915    0.0000 C   0  0  0
    0.7316    3.0922    0.0000 O   0  0  0
    1.7765    3.6824    0.0000 C   0  0  0
    1.9924    0.8382    0.0000 C   0  0  0
    3.3044    1.5915    0.0000 C   0  0  0
    4.6043    0.8382    0.0000 C   0  0  0
    5.9025    1.5913    0.0000 O   0  0  0
    5.9009    2.7913    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
  7 11  2
 11 12  1
 12 13  1
 13 14  1
 12 15  2
  5 15  1
 15 16  1
 16 17  2
  3 17  1
 17 18  1
 18 19  1
M  END
> <Name>
Molecule4711

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4769

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2945

> <KregionPAH_Count>
0

> <Molecular_Weight>
259.25732

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4715
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -6.2488    8.0983    0.0000 C   0  0  0
   -5.2087    7.4998    0.0000 N   0  0  0
   -4.1706    8.1016    0.0000 C   0  0  0
   -5.2057    5.9989    0.0000 C   0  0  0
   -3.9048    5.2504    0.0000 C   0  0  0
   -3.9017    3.7496    0.0000 N   0  0  0
   -2.6009    3.0010    0.0000 C   0  0  0
   -1.5627    3.6028    0.0000 O   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 N   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  2
 14 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
 21 22  1
 22 23  2
  9 23  1
 13 23  1
M  END
> <Name>
Molecule4715

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4773

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1178

> <KregionPAH_Count>
0

> <Molecular_Weight>
310.35042

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4716
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -0.6139   -4.6411    0.0000 O   0  0  0
   -1.4816   -4.1440    0.0000 C   0  0  0
   -2.5186   -4.7477    0.0000 O   0  0  0
   -1.4860   -2.6434    0.0000 C   0  0  0
   -2.7999   -1.8770    0.0000 C   0  0  0
   -2.7999   -0.3598    0.0000 C   0  0  0
   -3.8948    0.6257    0.0000 O   0  0  0
   -3.2691    1.9709    0.0000 C   0  0  0
   -1.7832    1.7988    0.0000 O   0  0  0
   -1.4860    0.3910    0.0000 C   0  0  0
   -0.1877   -0.3598    0.0000 C   0  0  0
    1.0949    0.3910    0.0000 C   0  0  0
    1.0949    1.8770    0.0000 C   0  0  0
    2.3775    2.6434    0.0000 C   0  0  0
    3.7071    1.8770    0.0000 C   0  0  0
    3.7071    0.3910    0.0000 C   0  0  0
    4.7465   -0.2086    0.0000 O   0  0  0
    2.4088   -0.3598    0.0000 C   0  0  0
    2.4088   -1.8770    0.0000 C   0  0  0
    1.0949   -2.6434    0.0000 C   0  0  0
   -0.1877   -1.8770    0.0000 C   0  0  0
    1.0830   -4.1439    0.0000 N   0  3  0
    2.1170   -4.7529    0.0000 O   0  0  0
    0.2128   -4.6367    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
  6 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 16 18  1
 12 18  1
 18 19  2
 19 20  1
 20 21  2
  4 21  1
 11 21  1
 20 22  1
 22 23  2
 22 24  1
M  CHG  2  22   1  24  -1
M  END
> <Name>
Molecule4716

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4774

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
906

> <KregionPAH_Count>
0

> <Molecular_Weight>
327.24515

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4717
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
 10 11  1
M  END
> <Name>
Molecule4717

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4775

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1221

> <KregionPAH_Count>
0

> <Molecular_Weight>
150.21756

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4718
  MOLSOFT 08121118112D

 45 52  0  0  0  0  0  0  0  0999 V2000
  -10.6013   -0.2586    0.0000 C   0  0  0
   -9.5305    0.2832    0.0000 C   0  0  0
   -9.4646    1.4814    0.0000 C   0  0  0
   -8.2733   -0.5373    0.0000 C   0  0  3
   -6.9343    0.1407    0.0000 N   0  0  0
   -6.8510    1.6392    0.0000 C   0  0  0
   -7.8555    2.2956    0.0000 O   0  0  0
   -5.5107    2.3169    0.0000 C   0  0  3
   -5.4186    3.8381    0.0000 C   0  0  0
   -3.9824    4.3979    0.0000 C   0  0  3
   -2.8670    3.5787    0.0000 C   0  0  3
   -1.5096    4.1708    0.0000 C   0  0  0
   -1.3632    5.6265    0.0000 C   0  0  0
   -0.1655    6.4896    0.0000 C   0  0  0
   -0.6176    7.8980    0.0000 N   0  0  0
   -2.0801    7.8956    0.0000 C   0  0  0
   -3.0454    8.9889    0.0000 C   0  0  0
   -4.9181    8.2884    0.0000 C   0  0  0
   -5.0646    6.8327    0.0000 C   0  0  0
   -3.8903    5.9191    0.0000 C   0  0  0
   -2.4664    6.4623    0.0000 C   0  0  0
   -3.0379    2.0898    0.0000 N   0  0  0
   -2.0732    1.3761    0.0000 C   0  0  0
   -4.3953    1.4977    0.0000 C   0  0  0
   -9.5239   -1.2831    0.0000 O   0  0  0
   -9.0682   -2.6844    0.0000 C   0  0  3
  -10.2594   -2.5399    0.0000 O   0  0  0
   -9.8958   -4.0166    0.0000 C   0  0  3
  -11.3656   -4.2477    0.0000 C   0  0  0
  -11.6050   -5.7632    0.0000 C   0  0  0
  -10.2780   -6.4316    0.0000 C   0  0  0
   -9.2155   -5.3494    0.0000 N   0  0  0
   -7.7238   -5.4179    0.0000 C   0  0  0
   -7.1577   -6.4760    0.0000 O   0  0  0
   -6.8917   -4.0366    0.0000 C   0  0  3
   -5.3922   -4.0001    0.0000 C   0  0  0
   -4.6089   -5.2803    0.0000 C   0  0  0
   -3.1093   -5.2458    0.0000 C   0  0  0
   -2.3295   -6.5272    0.0000 C   0  0  0
   -3.0493   -7.8432    0.0000 C   0  0  0
   -4.5489   -7.8778    0.0000 C   0  0  0
   -5.3287   -6.5964    0.0000 C   0  0  0
   -7.6490   -2.7860    0.0000 N   0  0  0
   -7.1236   -1.3961    0.0000 C   0  0  0
   -6.1636   -1.1160    0.0000 O   0  0  0
  1  2  1
  2  3  1
  4  2  1
  4  5  1
  5  6  1
  6  7  2
  8  6  1
  8  9  1
 10  9  1
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 10 20  1
 20 21  2
 13 21  1
 16 21  1
 11 22  1
 22 23  1
 22 24  1
  8 24  1
  4 25  1
 26 25  1
 26 27  1
 26 28  1
 28 29  1
 29 30  1
 30 31  1
 31 32  1
 28 32  1
 32 33  1
 33 34  2
 35 33  1
 35 36  1
 36 37  1
 37 38  2
 38 39  1
 39 40  2
 40 41  1
 41 42  2
 37 42  1
 35 43  1
 26 43  1
 43 44  1
  4 44  1
 44 45  2
M  END
> <Name>
Molecule4718

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
326

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4776

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
611.73053

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4720
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.5207  -12.3473    0.0000 C   0  0  0
    1.8174  -11.3750    0.0000 C   0  0  0
    2.4298  -10.0049    0.0000 C   0  0  0
    1.5502   -8.7888    0.0000 C   0  0  0
    2.1626   -7.4186    0.0000 C   0  0  0
    1.2830   -6.2026    0.0000 O   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    3.0890   -4.7091    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 N   0  3  0
   -1.0432    3.3727    0.0000 O   0  0  0
    1.0350    3.3761    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 11 15  2
 13 16  1
 16 17  2
 16 18  1
M  CHG  2  16   1  18  -1
M  END
> <Name>
Molecule4720

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4778

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2973

> <KregionPAH_Count>
0

> <Molecular_Weight>
253.2512

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4721
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -2.3272    3.6028    0.0000 N   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 N   0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  3 12  1
  7 12  1
M  END
> <Name>
Molecule4721

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
337

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4779

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
160.17592

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4722
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
M  END
> <Name>
Molecule4722

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4780

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2027

> <KregionPAH_Count>
0

> <Molecular_Weight>
134.56088

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4723
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
M  END
> <Name>
Molecule4723

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4781

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1733

> <KregionPAH_Count>
0

> <Molecular_Weight>
108.14112

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4725
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -7.2910   -0.7164    0.0000 O   0  5  0
   -6.5566    0.2326    0.0000 N   0  3  0
   -7.0116    1.3430    0.0000 O   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 12 17  1
 17 18  2
 18 19  1
 19 20  2
  7 20  1
 11 20  1
  8 21  2
  4 21  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4725

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4783

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
995

> <KregionPAH_Count>
0

> <Molecular_Weight>
279.33308

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4727
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.8632    3.4731    0.0000 Cl  0  0  0
    3.8627    2.2731    0.0000 C   0  0  0
    2.5631    1.5224    0.0000 C   0  0  0
    2.5625    0.0216    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 P   0  0  0
    1.2696   -1.9496    0.0000 O   0  0  0
    1.2990    0.7500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3064   -4.9494    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
  5 11  1
 11 12  1
 12 13  1
 13 14  1
M  END
> <Name>
Molecule4727

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4785

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2217

> <KregionPAH_Count>
0

> <Molecular_Weight>
261.08596

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
2

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4728
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  1
M  END
> <Name>
Molecule4728

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4786

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
221

> <KregionPAH_Count>
0

> <Molecular_Weight>
224.05249

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4730
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 N   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
M  END
> <Name>
Molecule4730

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4788

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3938

> <KregionPAH_Count>
0

> <Molecular_Weight>
89.13623

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4731
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  3
   -5.3200    0.7861    0.0000 C   0  0  0
   -4.5654   -0.5102    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  7  9  1
  5 10  1
 10 11  2
  2 11  1
M  END
> <Name>
Molecule4731

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4789

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2129

> <KregionPAH_Count>
0

> <Molecular_Weight>
168.62016

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4732
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
    5.2000   -1.2000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  2
  6  8  1
M  END
> <Name>
Molecule4732

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4790

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1843

> <KregionPAH_Count>
0

> <Molecular_Weight>
116.11522

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4734
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0037    2.7002    0.0000 O   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.6067   -3.0010    0.0000 N   0  3  0
    2.6138   -4.2009    0.0000 N   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  2 16  1
 11 16  1
 12 17  1
 17 18  3
M  CHG  1  17   1
M  END
> <Name>
Molecule4734

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4792

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1254

> <KregionPAH_Count>
0

> <Molecular_Weight>
235.21758

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4735
  MOLSOFT 08121118112D

 23 29  0  0  0  0  0  0  0  0999 V2000
    2.5926    0.0000    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -4.1461    3.2597    0.0000 C   0  0  0
   -4.8946    4.5579    0.0000 C   0  0  0
   -6.3946    4.5579    0.0000 C   0  0  0
   -7.1446    3.2589    0.0000 C   0  0  0
   -6.3946    1.9598    0.0000 C   0  0  0
   -4.8961    1.9607    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  1  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
  2 20  1
 20 21  2
 16 21  1
 21 22  1
  4 22  1
 22 23  2
  7 23  1
 14 23  1
M  END
> <Name>
Molecule4735

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4793

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2384

> <KregionPAH_Count>
0

> <Molecular_Weight>
292.33007

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4736
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    7.8024   -2.6887    0.0000 O   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    8.8387   -0.8872    0.0000 O   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
 14 15  1
M  END
> <Name>
Molecule4736

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4794

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3455

> <KregionPAH_Count>
0

> <Molecular_Weight>
249.0906

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4737
  MOLSOFT 08121118112D

 31 32  0  0  0  0  0  0  0  0999 V2000
  -11.4579  -13.3550    0.0000 C   0  0  0
  -10.4170  -12.7579    0.0000 C   0  0  0
   -9.3796  -13.3611    0.0000 C   0  0  0
  -10.4119  -11.2571    0.0000 C   0  0  0
   -9.1100  -10.5103    0.0000 C   0  0  0
   -9.1049   -9.0095    0.0000 C   0  0  0
   -7.8031   -8.2627    0.0000 C   0  0  3
   -6.7657   -8.8659    0.0000 C   0  0  0
   -7.7980   -6.7618    0.0000 C   0  0  0
   -6.4962   -6.0150    0.0000 C   0  0  0
   -6.4911   -4.5142    0.0000 C   0  0  0
   -5.1893   -3.7674    0.0000 C   0  0  3
   -4.1519   -4.3706    0.0000 C   0  0  0
   -5.1842   -2.2666    0.0000 C   0  0  0
   -3.8824   -1.5198    0.0000 C   0  0  0
   -3.8773   -0.0189    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  3
   -2.5784    1.9482    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 O   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    3.6321    1.3486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  1
 10 11  1
 12 11  1
 12 13  1
 12 14  1
 14 15  1
 15 16  1
 17 16  1
 17 18  1
 17 19  1
 19 20  1
 20 21  1
 21 22  2
 22 23  1
 22 24  1
 24 25  1
 24 26  2
 26 27  1
 26 28  1
 28 29  1
 28 30  2
 21 30  1
 30 31  1
 17 31  1
M  END
> <Name>
Molecule4737

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4795

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4020

> <KregionPAH_Count>
0

> <Molecular_Weight>
430.70609

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4739
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.9298   -5.8604    0.0000 C   0  0  0
    3.8917   -5.2586    0.0000 N   0  0  0
    2.8516   -5.8570    0.0000 C   0  0  0
    3.8934   -3.7577    0.0000 C   0  0  0
    2.5949   -3.0050    0.0000 C   0  0  0
    2.5966   -1.5042    0.0000 N   0  0  0
    3.8990   -0.7582    0.0000 C   0  0  0
    5.1966   -1.5123    0.0000 C   0  0  0
    6.5510   -0.8979    0.0000 C   0  0  0
    7.5493   -2.0175    0.0000 C   0  0  0
    6.7930   -3.3129    0.0000 C   0  0  0
    7.2757   -4.4115    0.0000 Cl  0  0  0
    5.3273   -2.9939    0.0000 S   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
  8 13  1
  6 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
M  END
> <Name>
Molecule4739

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4797

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2585

> <KregionPAH_Count>
0

> <Molecular_Weight>
295.83082

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4740
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2609    1.3502    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Cl  0  0  0
    2.6000    0.0000    0.0000 N   0  3  0
    3.6394    0.5997    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 O   0  5  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  5  7  1
M  CHG  2   5   1   7  -1
M  END
> <Name>
Molecule4740

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4798

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3126

> <KregionPAH_Count>
0

> <Molecular_Weight>
123.53823

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4741
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 O   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -5.2024    2.6932    0.0000 O   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8007    1.4864    0.0000 C   0  0  0
   -9.0971    0.7319    0.0000 C   0  0  0
   -9.0919   -0.7681    0.0000 C   0  0  0
   -7.7903   -1.5136    0.0000 C   0  0  0
   -6.4939   -0.7591    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
  7 18  1
 18 19  2
  4 19  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4741

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4799

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1627

> <KregionPAH_Count>
0

> <Molecular_Weight>
257.24144

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4742
  MOLSOFT 08121118112D

 20 20  0  0  0  0  0  0  0  0999 V2000
    7.7798  -11.7187    0.0000 C   0  0  0
    7.7815  -10.5187    0.0000 C   0  0  0
    6.4833   -9.7656    0.0000 C   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 O   0  0  0
   -2.5955   -2.7031    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  1
 18 19  1
 17 20  2
 12 20  1
M  END
> <Name>
Molecule4742

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4800

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3639

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.37066

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4744
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
M  END
> <Name>
Molecule4744

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4802

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1450

> <KregionPAH_Count>
0

> <Molecular_Weight>
94.11454

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4746
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  9 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule4746

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4804

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2213

> <KregionPAH_Count>
0

> <Molecular_Weight>
193.15618

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4747
  MOLSOFT 08121118112D

 24 28  0  0  0  0  0  0  0  0999 V2000
    1.0826    4.4659    0.0000 C   0  0  0
    1.4177    3.3136    0.0000 O   0  0  0
    0.3800    2.2300    0.0000 C   0  0  0
   -1.1000    2.6000    0.0000 C   0  0  0
   -2.1700    1.4900    0.0000 C   0  0  0
   -3.7200    1.5500    0.0000 O   0  0  0
   -4.2600    0.1100    0.0000 C   0  0  3
   -5.5400   -0.7500    0.0000 O   0  0  0
   -5.0900   -2.2300    0.0000 C   0  0  0
   -3.5500   -2.2900    0.0000 C   0  0  0
   -3.0300   -0.8400    0.0000 C   0  0  3
   -2.0813   -1.5749    0.0000 O   0  0  0
   -1.7500    0.0300    0.0000 C   0  0  0
   -0.2500   -0.3400    0.0000 C   0  0  0
    0.1600   -1.8300    0.0000 O   0  0  0
    1.6600   -2.2000    0.0000 C   0  0  0
    1.9900   -3.3537    0.0000 O   0  0  0
    2.7400   -1.0900    0.0000 C   0  0  0
    2.2900    0.3700    0.0000 C   0  0  0
    3.5900    1.2300    0.0000 C   0  0  0
    4.8000    0.3100    0.0000 C   0  0  0
    4.2800   -1.1300    0.0000 C   0  0  0
    4.9567   -2.1210    0.0000 O   0  0  0
    0.8000    0.7300    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  9 10  2
 11 10  1
  7 11  1
 11 12  1
 11 13  1
  5 13  2
 13 14  1
 14 15  1
 15 16  1
 16 17  2
 16 18  1
 18 19  2
 19 20  1
 20 21  1
 21 22  1
 18 22  1
 22 23  2
 19 24  1
  3 24  1
 14 24  2
M  END
> <Name>
Molecule4747

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4805

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2350

> <KregionPAH_Count>
0

> <Molecular_Weight>
328.27297

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4748
  MOLSOFT 08121118112D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.3082    7.6484    0.0000 C   0  0  0
    1.3512    8.2418    0.0000 C   0  0  0
    2.6467    7.4840    0.0000 N   0  0  0
    3.9520    8.2248    0.0000 C   0  0  0
    3.9640    9.7255    0.0000 C   0  0  0
    5.0077   10.3178    0.0000 Cl  0  0  0
    2.6346    5.9832    0.0000 C   0  0  0
    1.3293    5.2425    0.0000 C   0  0  0
    1.3173    3.7417    0.0000 C   0  0  0
    0.0120    3.0009    0.0000 N   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6098   -3.0009    0.0000 O   0  0  0
    3.6534   -3.5933    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  3  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 12 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  1
 20 23  1
 23 24  2
 24 25  1
 25 26  2
 11 26  1
 19 26  1
M  END
> <Name>
Molecule4748

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4806

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2700

> <KregionPAH_Count>
0

> <Molecular_Weight>
371.90364

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4749
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.9372   -1.3609    0.0000 C   0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  3  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
M  END
> <Name>
Molecule4749

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4807

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3826

> <KregionPAH_Count>
0

> <Molecular_Weight>
150.1778

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4750
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -9.0967    3.7462    0.0000 C   0  0  0
   -9.0951    4.9462    0.0000 O   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 15 18  1
 18 19  2
 12 19  1
M  END
> <Name>
Molecule4750

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4808

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3847

> <KregionPAH_Count>
0

> <Molecular_Weight>
253.2991

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4752
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    9.2562   -0.5823    0.0000 N   0  0  0
    8.5716    0.4033    0.0000 C   0  0  0
    9.0832    1.4888    0.0000 N   0  0  0
    7.0761    0.2776    0.0000 C   0  0  0
    6.4347   -1.0784    0.0000 C   0  0  0
    4.9397   -1.2009    0.0000 C   0  0  0
    4.0896    0.0290    0.0000 C   0  0  0
    4.7275    1.3885    0.0000 C   0  0  0
    6.2225    1.5111    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
   -3.6187   -1.4919    0.0000 C   0  0  0
   -3.6251   -2.6919    0.0000 N   0  0  0
   -4.6549   -0.8867    0.0000 N   0  0  0
  1  2  2  3
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 10 18  1
 15 19  1
 19 20  2  3
 19 21  1
M  END
> <Name>
Molecule4752

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4810

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1665

> <KregionPAH_Count>
0

> <Molecular_Weight>
277.3238

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4753
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 S   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -2.6004   -2.9949    0.0000 C   0  0  0
   -3.9021   -3.7405    0.0000 C   0  0  0
   -4.9392   -3.1369    0.0000 Cl  0  0  0
   -3.9072   -5.2404    0.0000 C   0  0  0
   -2.6108   -5.9949    0.0000 C   0  0  0
   -1.3092   -5.2494    0.0000 C   0  0  0
   -0.2720   -5.8530    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 12 14  2
 14 15  1
 15 16  2
 10 16  1
 16 17  1
M  END
> <Name>
Molecule4753

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4811

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
46

> <KregionPAH_Count>
0

> <Molecular_Weight>
287.16172

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4754
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -9.0967    3.7462    0.0000 C   0  0  0
   -9.0947    5.2471    0.0000 O   0  0  0
  -10.3929    6.0001    0.0000 C   0  0  0
  -10.3912    7.2001    0.0000 O   0  0  0
  -11.4331    5.4019    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 17 18  1
 18 19  2
 18 20  1
 15 21  1
 21 22  2
 12 22  1
M  END
> <Name>
Molecule4754

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4812

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2362

> <KregionPAH_Count>
0

> <Molecular_Weight>
297.35165

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4758
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
    2.6810    5.4567    0.0000 O   0  0  0
    1.5047    5.6939    0.0000 S   0  0  0
    1.1224    6.8314    0.0000 O   0  0  0
    2.2985    6.5939    0.0000 O   0  0  0
    0.5125    4.5679    0.0000 O   0  0  0
    0.9906    3.1453    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 18 23  1
 23 24  2
  7 24  1
 15 24  1
M  END
> <Name>
Molecule4758

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4816

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3174

> <KregionPAH_Count>
0

> <Molecular_Weight>
338.37706

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4761
  MOLSOFT 08121118112D

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 O   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   11.6999    1.9500    0.0000 O   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   18.1999   -1.2000    0.0000 O   0  0  0
   19.4998    0.7500    0.0000 O   0  0  0
   20.7998    0.0000    0.0000 C   0  0  0
   22.0998    0.7500    0.0000 C   0  0  0
   23.3998    0.0000    0.0000 C   0  0  0
   24.6998    0.7500    0.0000 C   0  0  0
   25.9998    0.0000    0.0000 C   0  0  0
   27.2998    0.7500    0.0000 C   0  0  0
   28.5998    0.0000    0.0000 C   0  0  0
   29.6392    0.5997    0.0000 C   0  0  0
   28.5998   -1.2000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  2
 17 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  1
 23 24  1
 24 25  1
 25 26  1
 26 27  1
 26 28  1
M  END
> <Name>
Molecule4761

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4819

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2324

> <KregionPAH_Count>
0

> <Molecular_Weight>
398.61963

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4763
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 P   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5903   -4.5339    0.0000 O   0  0  0
    1.2886   -5.2810    0.0000 C   0  0  0
    1.2848   -6.4810    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 13 16  1
 16 17  2
 16 18  1
M  CHG  2  16   1  18  -1
M  END
> <Name>
Molecule4763

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4821

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4160

> <KregionPAH_Count>
0

> <Molecular_Weight>
275.19502

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4767
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
  8 17  1
 17 18  2
  5 18  1
M  END
> <Name>
Molecule4767

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4825

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
924

> <KregionPAH_Count>
0

> <Molecular_Weight>
239.26922

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4768
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.8691    4.0765    0.0000 C   0  0  0
    3.6769    4.2132    0.0000 N   0  0  0
    2.9392    5.5192    0.0000 C   0  0  0
    1.4691    5.2212    0.0000 C   0  0  0
    1.3173    3.7417    0.0000 C   0  0  3
    0.0120    3.0009    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 S   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.6628    3.1080    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  7 20  1
 15 20  1
  5 21  1
  2 21  1
M  END
> <Name>
Molecule4768

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4826

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4179

> <KregionPAH_Count>
0

> <Molecular_Weight>
296.4298

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4771
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
M  END
> <Name>
Molecule4771

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4829

> <Kazius>
1

> <KaziusExpAmes>
0
0

> <KaziusIndex>
540
3335

> <KregionPAH_Count>
0

> <Molecular_Weight>
75.0666

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4775
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    2.9760   -1.9598    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 N   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.0464    3.5682    0.0000 N   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    4.2483    0.9031    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  1
 14 16  1
  2 16  1
 10 16  2
M  END
> <Name>
Molecule4775

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4833

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1353

> <KregionPAH_Count>
0

> <Molecular_Weight>
213.23854

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4776
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.6874   -4.3927    0.0000 C   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  0
    2.7343   -2.9815    0.0000 N   0  0  0
    2.5987   -1.5004    0.0000 N   0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0
    4.1955    0.2934    0.0000 O   0  0  0
    4.9531   -1.9978    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  2  7  1
  4  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
M  END
> <Name>
Molecule4776

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4834

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1938

> <KregionPAH_Count>
0

> <Molecular_Weight>
174.1992

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4777
  MOLSOFT 08121118112D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -3.6307    0.6000    0.0000 C   0  0  0
   -2.5914    0.0000    0.0000 C   0  0  3
   -2.5914   -1.4965    0.0000 C   0  0  0
   -1.2957   -2.2629    0.0000 O   0  0  0
    0.0000   -1.4965    0.0000 C   0  0  0
    1.2957   -2.2629    0.0000 C   0  0  0
    1.2957   -3.7637    0.0000 N   0  0  0
    2.5875   -4.5252    0.0000 C   0  0  0
    2.5739   -6.0251    0.0000 C   0  0  0
    1.2681   -6.7633    0.0000 N   0  0  0
    1.2572   -7.9633    0.0000 C   0  0  0
   -0.0241   -6.0016    0.0000 C   0  0  0
   -0.0105   -4.5016    0.0000 C   0  0  0
    2.5914   -1.4965    0.0000 C   0  0  0
    3.6338   -2.0910    0.0000 F   0  0  0
    2.5914    0.0000    0.0000 C   0  0  0
    3.8928    0.7478    0.0000 C   0  0  0
    4.9311    0.1463    0.0000 O   0  0  0
    3.8949    1.9478    0.0000 O   0  0  0
    1.2957    0.7482    0.0000 C   0  0  0
    1.2957    2.2447    0.0000 C   0  0  0
    2.3381    2.8392    0.0000 O   0  0  0
    0.0000    3.0112    0.0000 C   0  0  0
   -1.2957    2.2447    0.0000 C   0  0  0
   -1.2957    0.7482    0.0000 N   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 10 12  1
 12 13  1
  7 13  1
  6 14  1
 14 15  1
 14 16  2
 16 17  1
 17 18  2
 17 19  1
 16 20  1
 20 21  1
 21 22  2
 21 23  1
 23 24  2
 24 25  1
  2 25  1
 25 26  1
  5 26  1
 20 26  2
M  END
> <Name>
Molecule4777

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4835

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2689

> <KregionPAH_Count>
0

> <Molecular_Weight>
361.3675

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4783
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.9294   -5.8596    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  3
    2.5067   -5.1890    0.0000 C   0  0  0
    3.2546   -6.4892    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  2  4  1
  2  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
M  END
> <Name>
Molecule4783

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4841

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2317

> <KregionPAH_Count>
0

> <Molecular_Weight>
191.22642

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4785
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.8509   -5.8560    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    4.9292   -5.8600    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
M  END
> <Name>
Molecule4785

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4843

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2286

> <KregionPAH_Count>
0

> <Molecular_Weight>
191.22642

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4786
  MOLSOFT 08121118112D

 46 51  0  0  0  0  0  0  0  0999 V2000
   -1.1086    3.5603    0.0000 C   0  0  0
   -0.7033    2.4308    0.0000 O   0  0  0
    0.7734    2.1626    0.0000 C   0  0  0
    1.5492    3.0781    0.0000 O   0  0  0
    1.2806    0.7501    0.0000 C   0  0  3
    0.0000    1.5002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  3
    4.9360    1.3500    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  3
    2.6009    2.5002    0.0000 O   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
   -5.1965   -1.5004    0.0000 C   0  0  0
   -6.4945   -0.7483    0.0000 C   0  0  0
   -7.7948   -1.4961    0.0000 C   0  0  0
   -7.7971   -2.9960    0.0000 C   0  0  0
   -9.0973   -3.7438    0.0000 O   0  0  0
   -9.0905   -5.2279    0.0000 C   0  0  3
  -10.3999   -5.9914    0.0000 C   0  0  3
  -11.2666   -5.4927    0.0000 O   0  0  0
  -10.4022   -7.4914    0.0000 C   0  0  3
  -11.4424   -8.0897    0.0000 C   0  0  0
   -9.1042   -8.2436    0.0000 C   0  0  0
   -7.8040   -7.4958    0.0000 C   0  0  0
   -6.7675   -8.1006    0.0000 O   0  0  0
   -7.7925   -5.9800    0.0000 C   0  0  0
   -6.5014   -5.2481    0.0000 C   0  0  0
   -5.4650   -5.8530    0.0000 O   0  0  0
   -6.4991   -3.7482    0.0000 C   0  0  0
   -5.1989   -3.0004    0.0000 C   0  0  0
   -4.1606   -3.6021    0.0000 O   0  0  0
  -10.3922   -4.4809    0.0000 C   0  0  0
  -11.2569   -4.9833    0.0000 O   0  0  0
  -10.3968   -2.9801    0.0000 O   0  0  0
  -11.4375   -2.3827    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  5  3  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 11 13  2
  7 13  1
 13 14  1
 14 15  2
  5 15  1
 15 16  1
 16 17  2
 16 18  1
 19 18  1
 19 20  1
 19 21  1
  5 21  1
 21 22  1
 14 23  1
 10 24  1
 24 25  2
 25 26  1
 26 27  2
 27 28  1
 29 28  1
 29 30  1
 30 31  1
 30 32  1
 32 33  1
 32 34  1
 34 35  1
 35 36  2
 35 37  1
 29 37  1
 37 38  2
 38 39  1
 38 40  1
 27 40  1
 40 41  2
 24 41  1
 41 42  1
 29 43  1
 43 44  2
 43 45  1
 45 46  1
M  END
> <Name>
Molecule4786

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4844

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1252

> <KregionPAH_Count>
0

> <Molecular_Weight>
638.5722

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4787
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3238   -0.1256    0.0000 C   0  0  0
   -1.2708   -1.9497    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 O   0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0
   -2.3421    3.1476    0.0000 O   0  0  0
   -1.3070    5.2502    0.0000 C   0  0  0
   -0.0080    6.0003    0.0000 C   0  0  0
   -0.0080    7.5003    0.0000 C   0  0  0
   -1.3071    8.2503    0.0000 C   0  0  0
   -2.6061    7.5003    0.0000 C   0  0  0
   -2.6061    6.0003    0.0000 C   0  0  0
   -3.6453    5.4003    0.0000 O   0  0  0
  2  1  1
  2  3  1
  4  3  1
  4  5  1
  5  6  1
  6  7  1
  6  8  1
  6  9  1
  2  9  1
  4 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 18 19  1
M  END
> <Name>
Molecule4787

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4845

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
202

> <KregionPAH_Count>
0

> <Molecular_Weight>
262.34408

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4788
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
M  END
> <Name>
Molecule4788

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4846

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1157

> <KregionPAH_Count>
0

> <Molecular_Weight>
112.12652

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4789
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 F   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
M  END
> <Name>
Molecule4789

> <AcidHalide_Count>
1

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4847

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3029

> <KregionPAH_Count>
0

> <Molecular_Weight>
158.55746

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4790
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0
   -1.3064    4.9494    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0
   -3.6331   -3.6061    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  1
  9 10  2
  7 11  1
 11 12  2
 11 13  1
 13 14  1
 14 15  1
 15 16  2
 13 17  1
  4 17  1
 17 18  2
M  END
> <Name>
Molecule4790

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4848

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3890

> <KregionPAH_Count>
0

> <Molecular_Weight>
249.2658

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4796
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
M  END
> <Name>
Molecule4796

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4854

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3301

> <KregionPAH_Count>
0

> <Molecular_Weight>
73.09377

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4797
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -7.7876   -1.5212    0.0000 N   0  0  0
   -7.7802   -3.0220    0.0000 C   0  0  0
   -7.7744   -4.2220    0.0000 S   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 12 15  1
 15 16  2
 16 17  2
  7 18  1
 18 19  2
  4 19  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4797

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4855

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1773

> <KregionPAH_Count>
0

> <Molecular_Weight>
271.29445

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4800
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.6432   -2.0994    0.0000 C   0  0  0
    2.6031   -1.5008    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  3  6  1
  6  7  2
M  END
> <Name>
Molecule4800

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4858

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3742

> <KregionPAH_Count>
0

> <Molecular_Weight>
102.09193

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4804
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
M  END
> <Name>
Molecule4804

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4862

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2202

> <KregionPAH_Count>
0

> <Molecular_Weight>
118.1757

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4806
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 S   0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0
   -3.6383    2.0999    0.0000 O   0  0  0
   -2.5998    3.0012    0.0000 N   0  0  0
   -3.8995    3.7516    0.0000 C   0  0  0
   -3.9027    5.2517    0.0000 C   0  0  0
   -5.2032    5.9990    0.0000 C   0  0  0
   -6.5007    5.2464    0.0000 C   0  0  0
   -6.4977    3.7464    0.0000 C   0  0  0
   -5.1971    2.9990    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  8 11  1
 11 12  2
 11 13  2
 11 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
M  END
> <Name>
Molecule4806

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
1

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4864

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2198

> <KregionPAH_Count>
0

> <Molecular_Weight>
291.32562

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4807
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 C   0  0  0
    7.7999   -1.2000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  8 10  1
M  END
> <Name>
Molecule4807

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4865

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4170

> <KregionPAH_Count>
0

> <Molecular_Weight>
142.19556

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4808
  MOLSOFT 08121118112D

 24 28  0  0  0  0  0  0  0  0999 V2000
    0.9024    4.4631    0.0000 C   0  0  0
    1.2325    3.3094    0.0000 O   0  0  0
    0.1900    2.2300    0.0000 C   0  0  0
   -1.2800    2.6100    0.0000 C   0  0  0
   -2.3600    1.5000    0.0000 C   0  0  0
   -3.9200    1.5500    0.0000 O   0  0  0
   -4.4300    0.1200    0.0000 C   0  0  3
   -5.7200   -0.7300    0.0000 O   0  0  0
   -5.3000   -2.2200    0.0000 C   0  0  0
   -3.7500   -2.2700    0.0000 C   0  0  0
   -3.2200   -0.8300    0.0000 C   0  0  3
   -1.9400    0.0300    0.0000 C   0  0  0
   -0.4400   -0.3300    0.0000 C   0  0  0
    0.0000   -1.8300    0.0000 O   0  0  0
    1.4600   -2.2000    0.0000 C   0  0  0
    1.7864   -3.3548    0.0000 O   0  0  0
    2.5400   -1.0900    0.0000 C   0  0  0
    2.1100    0.3800    0.0000 C   0  0  0
    3.1900    1.4800    0.0000 C   0  0  0
    4.6900    1.1100    0.0000 C   0  0  0
    5.1100   -0.3500    0.0000 O   0  0  0
    4.0400   -1.4700    0.0000 C   0  0  0
    4.3717   -2.6232    0.0000 O   0  0  0
    0.6100    0.7500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  9 10  1
 11 10  1
  7 11  1
 11 12  1
  5 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 15 17  1
 17 18  2
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 17 22  1
 22 23  2
 18 24  1
  3 24  1
 13 24  2
M  END
> <Name>
Molecule4808

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4866

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3248

> <KregionPAH_Count>
0

> <Molecular_Weight>
330.28885

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4809
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  7  8  1
  2  8  1
  8  9  2
M  END
> <Name>
Molecule4809

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4867

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2613

> <KregionPAH_Count>
0

> <Molecular_Weight>
122.12134

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4810
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.6281   -2.2462    0.0000 C   0  0  0
   -1.1385   -3.3418    0.0000 Cl  0  0  0
   -2.8218   -2.1229    0.0000 Cl  0  0  0
   -2.3548    0.7651    0.0000 Cl  0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  1
  8 10  1
  6 11  1
M  END
> <Name>
Molecule4810

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4868

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3149

> <KregionPAH_Count>
0

> <Molecular_Weight>
217.43452

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
5

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4811
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.7791    3.6578    0.0000 C   0  0  0
    3.8644    2.4608    0.0000 C   0  0  0
    2.6200    1.6200    0.0000 C   0  0  0
    1.5300    2.2500    0.0000 C   0  0  0
    0.0800    1.6900    0.0000 C   0  0  3
    0.1001    0.4902    0.0000 C   0  0  0
   -1.2700    2.1600    0.0000 C   0  0  3
   -2.3695    2.6407    0.0000 C   0  0  0
   -0.2587    2.8059    0.0000 O   0  0  0
   -2.5600    1.4700    0.0000 C   0  0  0
   -3.5943    2.0784    0.0000 O   0  0  0
   -2.5400    0.2400    0.0000 O   0  0  0
   -1.4200   -0.7900    0.0000 C   0  0  0
   -1.3900   -2.4900    0.0000 C   0  0  0
   -2.2900   -3.8500    0.0000 C   0  0  0
   -1.2400   -5.0900    0.0000 C   0  0  0
    0.3000   -4.4700    0.0000 N   0  0  0
    1.8500   -4.9000    0.0000 C   0  0  0
    2.7300   -3.4500    0.0000 C   0  0  0
    1.6800   -2.2700    0.0000 C   0  0  3
    1.5700   -0.8500    0.0000 O   0  0  0
    2.6500    0.0600    0.0000 C   0  0  0
    3.7429   -0.4355    0.0000 O   0  0  0
    0.1600   -2.8900    0.0000 C   0  0  3
  1  2  1
  2  3  2
  3  4  1
  5  4  1
  5  6  1
  5  7  1
  7  8  1
  7  9  1
  7 10  1
 10 11  2
 10 12  1
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 20 19  1
 20 21  1
 21 22  1
  3 22  1
 22 23  2
 20 24  1
 24 14  1
 24 17  1
M  END
> <Name>
Molecule4811

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4869

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4044

> <KregionPAH_Count>
0

> <Molecular_Weight>
335.39479

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4812
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -0.8607   -0.2041    0.0000 C   0  0  0
   -1.9045    0.3879    0.0000 C   0  0  0
   -3.0160   -0.0642    0.0000 C   0  0  0
   -1.8868   -1.3225    0.0000 C   0  0  3
   -3.3152   -0.4761    0.0000 C   0  0  0
   -3.3152    1.1638    0.0000 C   0  0  0
   -1.8868    1.9750    0.0000 C   0  0  3
   -1.8868    3.1750    0.0000 C   0  0  0
   -0.4408    1.1638    0.0000 C   0  0  3
    0.5952    1.7693    0.0000 O   0  0  0
   -0.4408   -0.4761    0.0000 C   0  0  0
  1  2  1
  2  3  1
  4  2  1
  4  5  1
  5  6  1
  7  6  1
  7  2  1
  7  8  1
  7  9  1
  9 10  1
  9 11  1
  4 11  1
M  END
> <Name>
Molecule4812

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4870

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1154

> <KregionPAH_Count>
0

> <Molecular_Weight>
154.24931

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4816
  MOLSOFT 08121118112D

 39 39  0  0  0  0  0  0  0  0999 V2000
    6.4838   -9.4648    0.0000 C   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  3
    2.5886   -6.0033    0.0000 C   0  0  0
    1.5513   -5.4000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 C   0  0  0
   -3.6375    0.9049    0.0000 O   0  0  0
   -2.5951    3.0039    0.0000 O   0  0  0
   -3.8933    3.7570    0.0000 C   0  0  0
   -3.8912    5.2578    0.0000 C   0  0  3
   -2.5917    6.0086    0.0000 C   0  0  0
   -2.5913    7.2086    0.0000 C   0  0  0
   -5.1894    6.0109    0.0000 C   0  0  0
   -5.1873    7.5117    0.0000 C   0  0  0
   -6.4855    8.2648    0.0000 C   0  0  0
   -6.4838    9.4648    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -3.6375   -0.9049    0.0000 O   0  0  0
   -2.5951   -3.0039    0.0000 O   0  0  0
   -3.8933   -3.7570    0.0000 C   0  0  0
   -3.8912   -5.2578    0.0000 C   0  0  3
   -2.5916   -6.0087    0.0000 C   0  0  0
   -2.5913   -7.2087    0.0000 C   0  0  0
   -5.1894   -6.0109    0.0000 C   0  0  0
   -5.1872   -7.5117    0.0000 C   0  0  0
   -6.4854   -8.2648    0.0000 C   0  0  0
   -6.4837   -9.4648    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  5  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 16 18  1
 18 19  1
 20 19  1
 20 21  1
 21 22  1
 20 23  1
 23 24  1
 24 25  1
 25 26  1
 15 27  1
 27 28  2
 12 28  1
 27 29  1
 29 30  2
 29 31  1
 31 32  1
 33 32  1
 33 34  1
 34 35  1
 33 36  1
 36 37  1
 37 38  1
 38 39  1
M  END
> <Name>
Molecule4816

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4874

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
527

> <KregionPAH_Count>
0

> <Molecular_Weight>
546.77825

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4820
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -4.9395    1.3433    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
  7 11  1
 11 12  2
  4 12  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4820

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4879

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
908

> <KregionPAH_Count>
0

> <Molecular_Weight>
165.14608

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4822
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
M  END
> <Name>
Molecule4822

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4881

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
584

> <KregionPAH_Count>
0

> <Molecular_Weight>
60.05196

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4824
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -4.6549    0.8867    0.0000 O   0  5  0
   -3.6187    1.4919    0.0000 N   0  3  0
   -3.6251    2.6919    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 S   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
  7 11  1
 11 12  2
  4 12  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4824

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4883

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1361

> <KregionPAH_Count>
0

> <Molecular_Weight>
180.18386

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4826
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    1.0826    4.4659    0.0000 C   0  0  0
    1.4177    3.3136    0.0000 O   0  0  0
    0.3800    2.2300    0.0000 C   0  0  0
   -1.1000    2.6000    0.0000 C   0  0  0
   -2.1700    1.4900    0.0000 C   0  0  0
   -3.7200    1.5500    0.0000 O   0  0  0
   -4.2600    0.1100    0.0000 C   0  0  3
   -5.5400   -0.7500    0.0000 O   0  0  0
   -5.0900   -2.2300    0.0000 C   0  0  0
   -3.5500   -2.2900    0.0000 C   0  0  0
   -3.0300   -0.8400    0.0000 C   0  0  3
   -1.7500    0.0300    0.0000 C   0  0  0
   -0.2500   -0.3400    0.0000 C   0  0  0
    0.1600   -1.8300    0.0000 O   0  0  0
    1.6600   -2.2000    0.0000 C   0  0  0
    1.9900   -3.3537    0.0000 O   0  0  0
    2.7400   -1.0900    0.0000 C   0  0  0
    2.2900    0.3700    0.0000 C   0  0  0
    3.5900    1.2300    0.0000 C   0  0  0
    4.8000    0.3100    0.0000 C   0  0  0
    4.2800   -1.1300    0.0000 C   0  0  0
    4.9567   -2.1210    0.0000 O   0  0  0
    0.8000    0.7300    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  9 10  2
 11 10  1
  7 11  1
 11 12  1
  5 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 15 17  1
 17 18  2
 18 19  1
 19 20  1
 20 21  1
 17 21  1
 21 22  2
 18 23  1
  3 23  1
 13 23  2
M  END
> <Name>
Molecule4826

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4885

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1195

> <KregionPAH_Count>
0

> <Molecular_Weight>
312.27357

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4827
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
M  END
> <Name>
Molecule4827

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4886

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
820

> <KregionPAH_Count>
0

> <Molecular_Weight>
100.11912

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4829
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 Cl  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
M  END
> <Name>
Molecule4829

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4888

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3383

> <KregionPAH_Count>
0

> <Molecular_Weight>
161.02854

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4830
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -2.5870    3.7544    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  3
   -3.3239    6.4673    0.0000 C   0  0  0
   -1.8239    6.4583    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  3 12  1
  7 12  1
 13  1  1
 13 14  1
 14 15  1
 13 15  1
M  END
> <Name>
Molecule4830

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4889

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3255

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.26036

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4832
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
M  END
> <Name>
Molecule4832

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4891

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3039

> <KregionPAH_Count>
0

> <Molecular_Weight>
143.18516

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4833
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -0.1363    3.9856    0.0000 O   0  5  0
    0.9472    3.4697    0.0000 N   0  3  0
    1.9355    4.1504    0.0000 O   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 N   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  4 21  1
 21 22  1
  7 22  1
 22 23  2
 10 23  1
 18 23  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4833

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4892

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3084

> <KregionPAH_Count>
0

> <Molecular_Weight>
298.2949

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4834
  MOLSOFT 08121118112D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8003    1.4887    0.0000 C   0  0  0
   -9.0990    0.7364    0.0000 C   0  0  0
  -10.4003    1.4841    0.0000 O   0  0  0
  -11.6990    0.7318    0.0000 C   0  0  0
  -13.0007    1.4773    0.0000 C   0  0  0
  -14.2971    0.7228    0.0000 C   0  0  0
  -14.2919   -0.7772    0.0000 C   0  0  0
  -12.9903   -1.5227    0.0000 C   0  0  0
  -11.6938   -0.7682    0.0000 C   0  0  0
  -15.5875   -1.5348    0.0000 C   0  0  0
  -15.5816   -2.7348    0.0000 N   0  0  0
  -16.6298   -0.9402    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  2  3
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
 18 21  1
 21 22  2  3
 21 23  1
  7 24  1
 24 25  2
  4 25  1
M  END
> <Name>
Molecule4834

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4893

> <Kazius>
1

> <KaziusExpAmes>
0
0

> <KaziusIndex>
2885
4188

> <KregionPAH_Count>
0

> <Molecular_Weight>
340.41946

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4835
  MOLSOFT 08121118112D

 33 36  0  0  0  0  0  0  0  0999 V2000
   -6.2308    3.6061    0.0000 C   0  0  0
   -5.1928    3.0040    0.0000 C   0  0  0
   -5.1950    1.5032    0.0000 N   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 O   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    5.1950    1.5032    0.0000 N   0  0  0
    5.1928    3.0040    0.0000 C   0  0  0
    6.2308    3.6061    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0046   -3.0009    0.0000 C   0  0  0
    1.3089   -3.7420    0.0000 C   0  0  0
    1.3192   -5.2419    0.0000 C   0  0  0
    0.0254   -6.0008    0.0000 C   0  0  0
   -1.2788   -5.2598    0.0000 C   0  0  0
   -1.2891   -3.7598    0.0000 C   0  0  0
   -2.5955   -3.0210    0.0000 C   0  0  0
   -2.6041   -2.0211    0.0000 O   0  0  0
   -3.8890   -3.7822    0.0000 O   0  0  0
   -5.1954   -3.0434    0.0000 C   0  0  0
   -6.2296   -3.6520    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -4.9360   -1.3500    0.0000 C   0  0  0
    4.9360   -1.3500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 10 14  2
 14 15  1
 15 16  2
  8 16  1
 16 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
 23 24  1
 24 25  2
 24 26  1
 26 27  1
 27 28  1
 17 29  2
  6 29  1
 29 30  1
 30 31  2
  4 31  1
 31 32  1
 14 33  1
M  END
> <Name>
Molecule4835

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4894

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2046

> <KregionPAH_Count>
0

> <Molecular_Weight>
442.54939

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4836
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3238   -0.1256    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 N   0  3  0
    1.2709   -1.9497    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  2  8  1
M  CHG  1   2   1
M  END
> <Name>
Molecule4836

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4895

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4218

> <KregionPAH_Count>
0

> <Molecular_Weight>
116.18145

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4837
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
M  END
> <Name>
Molecule4837

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4897

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3299

> <KregionPAH_Count>
0

> <Molecular_Weight>
60.05195

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4839
  MOLSOFT 08121118112D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.9305    1.3590    0.0000 C   0  0  0
    3.8933    0.7554    0.0000 C   0  0  0
    2.8522    1.3521    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 N   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
    0.0031    3.0008    0.0000 C   0  0  0
    1.0432    3.5994    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  3
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    6.4994   -0.7432    0.0000 C   0  0  0
    7.7985   -1.4932    0.0000 C   0  0  0
    7.7985   -2.9932    0.0000 C   0  0  0
    9.0967   -3.7463    0.0000 O   0  0  0
    9.0946   -5.2471    0.0000 C   0  0  0
   10.3911   -6.0016    0.0000 C   0  0  0
   10.3859   -7.5016    0.0000 C   0  0  0
    9.0843   -8.2472    0.0000 C   0  0  0
    9.0802   -9.4472    0.0000 Cl  0  0  0
    7.7879   -7.4927    0.0000 C   0  0  0
    7.7930   -5.9927    0.0000 C   0  0  0
    6.4995   -3.7432    0.0000 C   0  0  0
    5.2004   -2.9933    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  6  5  1
  6  7  1
  8  7  1
  8  9  1
  9 10  1
  8 11  1
 11 12  1
 11 13  1
 13 14  1
 13 15  1
  6 15  1
 15 16  1
  4 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 25 27  1
 27 28  2
 22 28  1
 20 29  1
 29 30  2
 17 30  1
M  END
> <Name>
Molecule4839

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4899

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2422

> <KregionPAH_Count>
0

> <Molecular_Weight>
439.84358

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4841
  MOLSOFT 08121118112D

 31 31  0  0  0  0  0  0  0  0999 V2000
   22.0968    0.4862    0.0000 C   0  0  0
   22.0989   -0.7138    0.0000 C   0  0  0
   20.8002   -1.4660    0.0000 C   0  0  0
   19.4989   -0.7183    0.0000 C   0  0  0
   18.2002   -1.4705    0.0000 C   0  0  0
   16.8989   -0.7228    0.0000 C   0  0  0
   15.6002   -1.4751    0.0000 C   0  0  0
   14.2989   -0.7273    0.0000 C   0  0  0
   13.0002   -1.4796    0.0000 C   0  0  0
   11.6990   -0.7319    0.0000 C   0  0  0
   10.4003   -1.4841    0.0000 C   0  0  0
   10.4024   -2.6841    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    5.2024   -2.6932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    1.0531   -2.0753    0.0000 C   0  0  0
   -1.0530   -2.0754    0.0000 C   0  0  0
   16.8968    0.4772    0.0000 C   0  0  0
   23.4002   -1.4615    0.0000 C   0  0  0
   24.4385   -0.8600    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 16 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 21 23  1
 23 24  1
 24 25  1
 25 26  1
 20 26  1
 26 27  1
 26 28  1
  6 29  1
  2 30  1
 30 31  2
M  END
> <Name>
Molecule4841

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4901

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1183

> <KregionPAH_Count>
0

> <Molecular_Weight>
416.63799

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4842
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -4.0059    3.1443    0.0000 O   0  5  0
   -4.3418    1.9923    0.0000 N   0  3  0
   -5.5075    1.7075    0.0000 O   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
   -0.2502   -3.5693    0.0000 O   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    2.0577   -2.8672    0.0000 O   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  4 19  1
 19 20  1
  7 20  1
 20 21  2
 12 21  1
 16 21  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4842

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4902

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
139

> <KregionPAH_Count>
0

> <Molecular_Weight>
277.23107

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4845
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 C   0  0  0
    7.5391    1.3502    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  1
  8 10  1
  8 11  1
M  END
> <Name>
Molecule4845

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4905

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
207

> <KregionPAH_Count>
0

> <Molecular_Weight>
156.22213

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4851
  MOLSOFT 08121118112D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -5.0053   -2.5524    0.0000 O   0  5  0
   -5.0029   -1.3524    0.0000 N   0  3  0
   -6.0412   -0.7506    0.0000 O   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    0.0000   -2.5190    0.0000 O   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.5225    3.0401    0.0000 N   0  3  0
   -3.5737    3.6189    0.0000 O   0  0  0
   -1.4959    3.6613    0.0000 O   0  5  0
    2.4670    3.0404    0.0000 N   0  3  0
    3.5033    3.6454    0.0000 O   0  0  0
    1.4251    3.6357    0.0000 O   0  5  0
    5.0387   -1.3529    0.0000 N   0  3  0
    6.0772   -0.7516    0.0000 O   0  0  0
    5.0406   -2.5529    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
  6 15  2
 15 16  1
 16 17  2
  4 17  1
 16 18  1
 18 19  2
 18 20  1
 13 21  1
 21 22  2
 21 23  1
 11 24  1
 24 25  2
 24 26  1
M  CHG  8   1  -1   2   1  18   1  20  -1  21   1  23  -1  24   1  26  -1
M  END
> <Name>
Molecule4851

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4911

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2296

> <KregionPAH_Count>
0

> <Molecular_Weight>
360.19225

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
4

> <triazene_Count>
0

$$$$
Molecule4852
  MOLSOFT 08121118112D

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    5.2030   -1.5008    0.0000 C   0  0  0
    6.2431   -2.0994    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 N   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  3
   10.4030   -1.5008    0.0000 C   0  0  0
   11.4431   -2.0994    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.3393    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  5  8  1
  8  9  1
  9 10  1
 11 10  1
 11 12  1
 12 13  1
 11 14  1
 14 15  1
 15 16  1
 16 17  1
M  END
> <Name>
Molecule4852

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4912

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
357

> <KregionPAH_Count>
0

> <Molecular_Weight>
241.4558

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4853
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    8.9104   -1.8199    0.0000 C   0  0  0
    7.8583   -2.3970    0.0000 C   0  0  0
    6.5748   -1.6192    0.0000 O   0  0  0
    5.2589   -2.3409    0.0000 C   0  0  0
    5.2330   -3.5406    0.0000 O   0  0  0
    3.9838   -1.5688    0.0000 C   0  0  3
    3.2352   -0.2689    0.0000 O   0  0  0
    2.5991   -1.5008    0.0000 C   0  0  3
    2.5966   -2.7008    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  6  4  1
  6  7  1
  8  7  1
  6  8  1
  8  9  1
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
M  END
> <Name>
Molecule4853

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4913

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3053

> <KregionPAH_Count>
0

> <Molecular_Weight>
206.23776

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4856
  MOLSOFT 08121118112D

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 O   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.4998    0.7500    0.0000 O   0  0  0
   20.7998    0.0000    0.0000 C   0  0  0
   22.0998    0.7500    0.0000 C   0  0  0
   23.3998    0.0000    0.0000 O   0  0  0
   24.6998    0.7500    0.0000 C   0  0  0
   25.9998    0.0000    0.0000 C   0  0  0
   27.2998    0.7500    0.0000 O   0  0  0
   28.5998    0.0000    0.0000 C   0  0  0
   29.8998    0.7500    0.0000 C   0  0  0
   31.1998    0.0000    0.0000 O   0  0  0
   32.4998    0.7500    0.0000 C   0  0  0
   33.7997    0.0000    0.0000 C   0  0  0
   35.0997    0.7500    0.0000 O   0  0  0
   36.3997    0.0000    0.0000 C   0  0  0
   37.6997    0.7500    0.0000 C   0  0  0
   38.9997    0.0000    0.0000 O   0  0  0
   40.2997    0.7500    0.0000 C   0  0  0
   41.5997    0.0000    0.0000 C   0  0  0
   42.6391    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  1
 23 24  1
 24 25  1
 25 26  1
 26 27  1
 27 28  1
 28 29  1
 29 30  1
 30 31  1
 31 32  1
 32 33  1
 33 34  1
M  END
> <Name>
Molecule4856

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4916

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4334

> <KregionPAH_Count>
0

> <Molecular_Weight>
494.70215

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4859
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 Br  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
M  END
> <Name>
Molecule4859

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4919

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2890

> <KregionPAH_Count>
0

> <Molecular_Weight>
214.05921

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4860
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
   -3.3560    1.3452    0.0000 N   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 N   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  5  9  1
  9 10  1
  2 10  2
M  END
> <Name>
Molecule4860

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4920

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3724

> <KregionPAH_Count>
0

> <Molecular_Weight>
135.1267

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4861
  MOLSOFT 08121118112D

 37 38  0  0  0  0  0  0  0  0999 V2000
    7.5257   -7.6666    0.0000 C   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    6.4838   -9.4648    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    4.1470   -8.1099    0.0000 O   0  0  0
    5.1894   -6.0109    0.0000 O   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  3
    4.9336   -3.1588    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 C   0  0  0
   -3.6378    0.9001    0.0000 C   0  0  0
   -2.5986    0.3004    0.0000 C   0  0  0
   -2.5998    3.0012    0.0000 C   0  0  0
   -3.8993    3.7504    0.0000 C   0  0  0
   -3.9002    5.2504    0.0000 C   0  0  0
   -2.6017    6.0012    0.0000 C   0  0  0
   -2.5995    7.5021    0.0000 O   0  0  0
   -1.2992    8.2514    0.0000 C   0  0  0
   -1.2971    9.7523    0.0000 C   0  0  3
   -2.3356   10.3534    0.0000 O   0  0  0
    0.0033   10.5017    0.0000 C   0  0  0
    0.0054   12.0025    0.0000 O   0  0  0
    1.3058   12.7519    0.0000 C   0  0  0
    2.3443   12.1507    0.0000 O   0  0  0
    1.3079   14.2527    0.0000 C   0  0  0
    2.3476   14.8519    0.0000 C   0  0  0
    0.2693   14.8538    0.0000 C   0  0  0
   -1.3022    5.2521    0.0000 C   0  0  0
   -1.3012    3.7521    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  8  7  1
  8  9  1
  8 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 15 18  1
 18 19  1
 18 20  1
 18 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  1
 27 26  1
 27 28  1
 27 29  1
 29 30  1
 30 31  1
 31 32  2
 31 33  1
 33 34  2
 33 35  1
 24 36  1
 36 37  2
 21 37  1
M  END
> <Name>
Molecule4861

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4921

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2981

> <KregionPAH_Count>
0

> <Molecular_Weight>
512.59133

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4862
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
    6.2704    5.3415    0.0000 C   0  0  0
    5.2377    5.9527    0.0000 O   0  0  0
    3.9294    5.2172    0.0000 C   0  0  0
    2.6375    5.9794    0.0000 C   0  0  0
    1.3315    5.2417    0.0000 C   0  0  0
    1.3173    3.7417    0.0000 C   0  0  0
    0.0120    3.0009    0.0000 N   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.6093    2.9796    0.0000 C   0  0  0
    3.9153    3.7173    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  8 21  1
 16 21  1
  6 22  1
 22 23  2
  3 23  1
M  END
> <Name>
Molecule4862

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4922

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2492

> <KregionPAH_Count>
0

> <Molecular_Weight>
300.35384

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4863
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
  7 13  1
M  END
> <Name>
Molecule4863

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4923

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
301

> <KregionPAH_Count>
0

> <Molecular_Weight>
201.60702

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4864
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.8218   -2.1229    0.0000 O   0  5  0
    1.6281   -2.2462    0.0000 N   0  3  0
    1.1385   -3.3418    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 C   0  0  0
   -1.3040    3.5228    0.0000 C   0  0  0
   -1.3071    5.0236    0.0000 C   0  0  0
   -2.3472    5.6221    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  6 11  2
 11 12  1
  4 12  2
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4864

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4924

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2911

> <KregionPAH_Count>
0

> <Molecular_Weight>
167.1189

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4865
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.5000    1.9500    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    5.2000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 S   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Cl  0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  2  8  1
  8  9  2
  8 10  1
M  END
> <Name>
Molecule4865

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4925

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2218

> <KregionPAH_Count>
0

> <Molecular_Weight>
183.6564

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4866
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
    3.4342   -0.5401    0.0000 N   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  2 19  1
 19 20  1
  5 20  1
 20 21  2
  8 21  1
 16 21  1
M  END
> <Name>
Molecule4866

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4926

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
959

> <KregionPAH_Count>
0

> <Molecular_Weight>
267.32392

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4869
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Br  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Br  0  0  0
  1  2  1
  2  3  2
  3  4  1
M  END
> <Name>
Molecule4869

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4929

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3956

> <KregionPAH_Count>
0

> <Molecular_Weight>
185.84528

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4870
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Br  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987   -1.5004    0.0000 C   0  0  0
   -3.8991   -0.7525    0.0000 C   0  0  0
   -5.1969   -1.5046    0.0000 C   0  0  0
   -5.1945   -3.0046    0.0000 C   0  0  0
   -3.8943   -3.7525    0.0000 C   0  0  0
   -2.5964   -3.0004    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
M  END
> <Name>
Molecule4870

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4930

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2319

> <KregionPAH_Count>
0

> <Molecular_Weight>
233.10385

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4873
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.2387    0.8917    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  7 12  1
 12 13  2
  4 13  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4873

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4933

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1047

> <KregionPAH_Count>
0

> <Molecular_Weight>
177.15678

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4874
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    8.7499    2.0516    0.0000 O   0  5  0
    7.8086    2.7958    0.0000 N   0  3  0
    7.9827    3.9831    0.0000 O   0  0  0
    6.4140    2.2411    0.0000 C   0  0  0
    6.1942    0.7573    0.0000 C   0  0  0
    4.7992    0.2058    0.0000 C   0  0  0
    3.6284    1.1358    0.0000 C   0  0  0
    3.8440    2.6219    0.0000 C   0  0  0
    5.2389    3.1734    0.0000 C   0  0  0
    2.1968    0.6852    0.0000 C   0  0  0
    0.9876    1.5922    0.0000 N   0  0  0
   -0.2419    0.7054    0.0000 C   0  0  0
   -1.7333    0.7457    0.0000 S   0  0  0
   -2.1968   -0.7054    0.0000 C   0  0  0
   -0.9876   -1.5720    0.0000 C   0  0  0
    0.2217   -0.7054    0.0000 N   0  0  0
    1.7333   -0.7256    0.0000 C   0  0  0
    2.6107   -1.9399    0.0000 N   0  0  0
    3.8045   -1.8182    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 12 16  1
 16 17  1
 10 17  2
 17 18  1
 18 19  2
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4874

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4934

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3333

> <KregionPAH_Count>
0

> <Molecular_Weight>
274.25534

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4875
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
M  END
> <Name>
Molecule4875

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4935

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
331

> <KregionPAH_Count>
0

> <Molecular_Weight>
110.96986

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4876
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.1955    0.2934    0.0000 C   0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0
    2.7343   -2.9815    0.0000 S   0  0  0
    4.2010   -3.2956    0.0000 S   0  0  0
    4.9531   -1.9978    0.0000 C   0  0  0
    6.1467   -1.8743    0.0000 S   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  2  6  1
  6  7  2
  3  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
M  END
> <Name>
Molecule4876

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4936

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3753

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.34163

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4879
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -4.9494    0.9039    0.0000 O   0  5  0
   -3.9091    1.5019    0.0000 N   0  3  0
   -3.9072    2.7019    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
    3.8911    1.5017    0.0000 N   0  3  0
    3.8894    2.7017    0.0000 O   0  0  0
    4.9314    0.9035    0.0000 O   0  5  0
    1.2995   -2.9981    0.0000 N   0  3  0
    2.3396   -3.5967    0.0000 O   0  0  0
    0.2613   -3.5999    0.0000 O   0  5  0
   -1.2907   -2.9981    0.0000 N   0  3  0
   -2.3272   -3.6028    0.0000 O   0  0  0
   -0.2489   -3.5938    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  7 12  1
 12 13  2
  4 13  1
 10 14  1
 14 15  2
 14 16  1
  8 17  1
 17 18  2
 17 19  1
  6 20  1
 20 21  2
 20 22  1
M  CHG  8   1  -1   2   1  14   1  16  -1  17   1  19  -1  20   1  22  -1
M  END
> <Name>
Molecule4879

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4939

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
510

> <KregionPAH_Count>
0

> <Molecular_Weight>
308.16076

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
4

> <triazene_Count>
0

$$$$
Molecule4881
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.9000    1.9500    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  2  7  1
  7  8  2
  7  9  1
M  END
> <Name>
Molecule4881

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4942

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3165

> <KregionPAH_Count>
0

> <Molecular_Weight>
133.10268

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4882
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Br  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
M  END
> <Name>
Molecule4882

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4943

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2577

> <KregionPAH_Count>
0

> <Molecular_Weight>
201.88773

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4883
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
M  END
> <Name>
Molecule4883

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4944

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3278

> <KregionPAH_Count>
0

> <Molecular_Weight>
70.08983

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4884
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -2.3548    0.7651    0.0000 O   0  0  0
   -0.7500   -1.0323    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  2  7  1
M  END
> <Name>
Molecule4884

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4945

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3773

> <KregionPAH_Count>
0

> <Molecular_Weight>
98.09993

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4886
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  5  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule4886

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4947

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1482

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.15062

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4890
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
M  END
> <Name>
Molecule4890

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4952

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
233

> <KregionPAH_Count>
0

> <Molecular_Weight>
108.14112

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4891
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.7896   -2.1497    0.0000 Cl  0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 10 15  1
M  END
> <Name>
Molecule4891

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4953

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2391

> <KregionPAH_Count>
0

> <Molecular_Weight>
212.67426

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4892
  MOLSOFT 08121118112D

 19 23  0  0  0  0  0  0  0  0999 V2000
    2.5926    0.0000    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  0
   -5.1962    3.0000    0.0000 C   0  0  0
   -5.1962    1.5000    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  1  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  7 12  1
 12 13  2
  4 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  2 19  1
 14 19  1
M  END
> <Name>
Molecule4892

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4954

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3218

> <KregionPAH_Count>
0

> <Molecular_Weight>
243.30252

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4895
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -6.2352    0.9050    0.0000 O   0  0  0
   -5.1950    1.5032    0.0000 C   0  0  0
   -5.1933    2.7032    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 O   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  2
 11 18  1
 18 19  1
 19 20  2
 19 21  1
  8 21  1
 21 22  2
  4 22  1
M  END
> <Name>
Molecule4895

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4957

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2111

> <KregionPAH_Count>
0

> <Molecular_Weight>
300.21981

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4897
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -1.7877   -7.0473    0.0000 C   0  0  0
   -1.7750   -5.8473    0.0000 N   0  0  0
   -2.8080   -5.2367    0.0000 C   0  0  0
   -0.4678   -5.1099    0.0000 C   0  0  0
   -0.4519   -3.6092    0.0000 C   0  0  0
    0.8553   -2.8717    0.0000 C   0  0  0
    0.8711   -1.3689    0.0000 N   0  0  0
    2.2245   -0.7311    0.0000 C   0  0  0
    3.3446   -1.7734    0.0000 C   0  0  0
    4.7913   -1.3067    0.0000 C   0  0  0
    5.1180    0.0933    0.0000 C   0  0  0
    4.0135    1.1200    0.0000 C   0  0  0
    2.5823    0.7000    0.0000 C   0  0  0
    1.6490    1.9290    0.0000 C   0  0  0
    0.1244    1.9290    0.0000 C   0  0  0
   -0.7934    0.7623    0.0000 C   0  0  0
   -2.2245    1.1978    0.0000 C   0  0  0
   -3.3290    0.1556    0.0000 C   0  0  0
   -3.0179   -1.2445    0.0000 C   0  0  0
   -1.5712   -1.7423    0.0000 C   0  0  0
   -0.4667   -0.7156    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  7 21  1
 16 21  1
M  END
> <Name>
Molecule4897

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
134

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4959

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
280.40726

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4898
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.7889    0.0269    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
   -0.9971   -3.0138    0.0000 N   0  3  0
   -2.0337   -3.6184    0.0000 O   0  0  0
    0.0446   -3.6095    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  4  9  1
  9 10  2
  2 10  1
  8 11  1
 11 12  2
 11 13  1
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule4898

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4960

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3681

> <KregionPAH_Count>
0

> <Molecular_Weight>
177.16008

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4899
  MOLSOFT 08121118112D

 20 24  0  0  0  0  0  0  0  0999 V2000
    0.7214   -4.8311    0.0000 C   0  0  0
   -0.7870   -4.7874    0.0000 C   0  0  0
   -1.5302   -3.4758    0.0000 C   0  0  0
   -0.7651   -2.2079    0.0000 C   0  0  0
    0.7214   -2.2079    0.0000 C   0  0  0
    1.4428   -3.5195    0.0000 C   0  0  0
    1.4865   -0.9181    0.0000 C   0  0  0
    3.0604   -0.8526    0.0000 C   0  0  0
    3.8256    0.4372    0.0000 C   0  0  0
    2.9511    1.6395    0.0000 C   0  0  0
    1.5084    1.6832    0.0000 C   0  0  0
    0.7651    2.9949    0.0000 C   0  0  0
   -0.7433    2.9949    0.0000 C   0  0  0
   -1.5084    1.7051    0.0000 C   0  0  0
   -2.8418    1.7488    0.0000 C   0  0  0
   -3.8474    0.4372    0.0000 C   0  0  0
   -2.9074   -0.8526    0.0000 C   0  0  0
   -1.5084   -0.8963    0.0000 C   0  0  0
   -0.7433    0.3935    0.0000 C   0  0  0
    0.7433    0.3716    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  4 18  1
 18 19  1
 14 19  1
 19 20  2
  7 20  1
 11 20  1
M  END
> <Name>
Molecule4899

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
2

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4961

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2701

> <KregionPAH_Count>
1

> <Molecular_Weight>
252.30928

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
5

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4900
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0446    3.6095    0.0000 C   0  0  0
   -0.9971    3.0138    0.0000 C   0  0  0
   -2.0337    3.6184    0.0000 O   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    0.9024   -2.0874    0.0000 C   0  0  0
    2.8923   -1.4292    0.0000 C   0  0  0
   -3.6202   -1.4892    0.0000 C   0  0  0
   -4.6557   -0.8828    0.0000 C   0  0  0
   -3.6279   -2.6892    0.0000 C   0  0  0
   -4.6632   -2.0826    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  1
 11 12  1
  8 12  1
 12 13  1
 12 14  1
  6 15  1
 15 16  1
 15 17  1
 15 18  1
M  END
> <Name>
Molecule4900

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4962

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1852

> <KregionPAH_Count>
0

> <Molecular_Weight>
244.37185

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4901
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   10.3999   -1.2000    0.0000 O   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.7393    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  2
M  END
> <Name>
Molecule4901

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4963

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
235

> <KregionPAH_Count>
0

> <Molecular_Weight>
184.2753

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4902
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -4.6549    0.8867    0.0000 O   0  5  0
   -3.6187    1.4919    0.0000 N   0  3  0
   -3.6251    2.6919    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.0907   -2.3426    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.0825    2.3453    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  2
 11 13  1
  7 13  1
 13 14  2
  4 14  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4902

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4964

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3041

> <KregionPAH_Count>
0

> <Molecular_Weight>
192.12836

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4903
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -4.4670   -2.1497    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  5 14  1
  9 14  1
  6 15  2
  2 15  1
M  END
> <Name>
Molecule4903

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4965

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
319

> <KregionPAH_Count>
1

> <Molecular_Weight>
192.25578

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4904
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.0432   -3.5994    0.0000 O   0  0  0
   -0.0031    3.0008    0.0000 N   0  3  0
   -1.0432    3.5993    0.0000 O   0  0  0
    1.0351    3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  1
  4 10  1
 10 11  2
 10 12  1
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule4904

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4966

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3894

> <KregionPAH_Count>
0

> <Molecular_Weight>
168.15002

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4905
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 F   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8003    1.4887    0.0000 N   0  0  0
   -9.0994    0.7387    0.0000 C   0  0  0
  -10.3984    1.4886    0.0000 C   0  0  0
  -10.3985    2.9886    0.0000 N   0  0  0
   -9.0995    3.7387    0.0000 C   0  0  0
   -7.8004    2.9887    0.0000 C   0  0  0
  -11.6982    3.7390    0.0000 C   0  0  0
  -12.9985    2.9911    0.0000 C   0  0  0
  -14.2964    3.7431    0.0000 C   0  0  0
  -14.2940    5.2431    0.0000 C   0  0  0
  -12.9938    5.9911    0.0000 C   0  0  0
  -11.6960    5.2390    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 13 18  1
 16 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 19 24  1
M  END
> <Name>
Molecule4905

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4967

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2555

> <KregionPAH_Count>
0

> <Molecular_Weight>
327.39588

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4909
  MOLSOFT 08121118112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    6.4969    2.2508    0.0000 N   0  0  0
    5.4568    2.8494    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    7.7999   -1.2000    0.0000 N   0  0  0
    9.0999    0.7500    0.0000 N   0  0  0
   10.3999    0.0000    0.0000 N   0  3  0
   11.4393    0.5997    0.0000 O   0  0  0
   10.3999   -1.2000    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  6  9  1
  9 10  2  3
  9 11  1
 11 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule4909

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4971

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4183

> <KregionPAH_Count>
0

> <Molecular_Weight>
203.19911

> <N_nitro_Count>
1

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4910
  MOLSOFT 08121118112D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -3.5849    8.1344    0.0000 C   0  0  0
   -2.5508    7.5255    0.0000 N   0  0  0
   -1.5067    8.1169    0.0000 C   0  0  0
   -2.5627    6.0247    0.0000 C   0  0  0
   -1.2694    5.2632    0.0000 C   0  0  0
   -1.2813    3.7624    0.0000 C   0  0  0
    0.0120    3.0009    0.0000 N   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.6098    3.0009    0.0000 N   0  3  0
    3.6534    3.5933    0.0000 O   0  0  0
    1.5752    3.6089    0.0000 O   0  5  0
    2.6098   -3.0009    0.0000 N   0  0  0
    3.6534   -3.5933    0.0000 C   0  0  0
    1.5752   -3.6089    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  8 21  1
 16 21  1
 20 22  1
 22 23  2
 22 24  1
 17 25  1
 25 26  1
 25 27  1
M  CHG  2  22   1  24  -1
M  END
> <Name>
Molecule4910

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4972

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
779

> <KregionPAH_Count>
0

> <Molecular_Weight>
367.4448

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4911
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.0534   -1.8937    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  3
   -1.2999   -2.0279    0.0000 O   0  0  0
   -1.3588   -3.2265    0.0000 O   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  2 16  1
 11 16  1
M  END
> <Name>
Molecule4911

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4973

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
911

> <KregionPAH_Count>
0

> <Molecular_Weight>
212.24388

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4912
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 Cl  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6486   -1.3517    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
  2 11  1
 11 12  1
M  END
> <Name>
Molecule4912

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4974

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2655

> <KregionPAH_Count>
0

> <Molecular_Weight>
199.03676

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4914
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -6.0400   -0.7593    0.0000 O   0  5  0
   -4.9998   -1.3577    0.0000 N   0  3  0
   -4.9984   -2.5577    0.0000 O   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    5.0387   -1.3529    0.0000 N   0  3  0
    6.0772   -0.7516    0.0000 O   0  0  0
    5.0406   -2.5529    0.0000 O   0  5  0
   -2.4915   -1.3190    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  7 15  1
 10 15  1
 12 16  1
 16 17  2
 16 18  1
  8 19  2
  4 19  1
M  CHG  4   1  -1   2   1  16   1  18  -1
M  END
> <Name>
Molecule4914

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4976

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1565

> <KregionPAH_Count>
0

> <Molecular_Weight>
256.21362

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule4915
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -0.0031    3.0008    0.0000 N   0  3  0
   -1.0432    3.5993    0.0000 O   0  0  0
    1.0351    3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 10 12  1
  6 13  1
 13 14  2
 13 15  1
M  CHG  4  10   1  12  -1  13   1  15  -1
M  END
> <Name>
Molecule4915

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4977

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2540

> <KregionPAH_Count>
0

> <Molecular_Weight>
212.11646

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule4917
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.1470   -3.3397    0.0000 O   0  0  0
    1.6332   -2.2426    0.0000 C   0  0  0
    2.8264   -2.1154    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 S   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
   -1.6332   -2.2426    0.0000 C   0  0  0
   -1.1470   -3.3397    0.0000 O   0  0  0
   -3.1255   -2.0835    0.0000 C   0  0  3
   -4.1114   -3.1971    0.0000 C   0  0  0
   -5.4796   -2.5822    0.0000 C   0  0  0
   -5.3176   -1.0910    0.0000 C   0  0  0
   -6.2065   -0.2849    0.0000 O   0  0  0
   -3.8493   -0.7842    0.0000 N   0  0  0
  1  2  1
  2  3  2
  4  2  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  4  8  1
  8  9  1
  9 10  2
 11  9  1
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 14 16  1
 11 16  1
M  END
> <Name>
Molecule4917

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4979

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1815

> <KregionPAH_Count>
0

> <Molecular_Weight>
244.26758

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4918
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    5.3350   -1.0225    0.0000 O   0  5  0
    5.0302   -0.0701    0.0000 N   0  3  0
    5.8374    0.8178    0.0000 O   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  0
   -3.6811    0.3133    0.0000 C   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    1.1095   -0.5221    0.0000 C   0  0  0
    4.4807   -2.5574    0.0000 N   0  3  0
    4.8419   -3.7017    0.0000 O   0  0  0
    5.1562   -1.8201    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
  4 18  1
 18 19  2
  7 19  1
 14 19  1
 17 20  1
 20 21  2
 20 22  1
M  CHG  4   1  -1   2   1  20   1  22  -1
M  END
> <Name>
Molecule4918

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4980

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3883

> <KregionPAH_Count>
0

> <Molecular_Weight>
292.24571

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule4921
  MOLSOFT 08121118112D

 42 48  0  0  0  0  0  0  0  0999 V2000
   -2.3230    5.4315    0.0000 C   0  0  0
   -1.2789    6.0229    0.0000 O   0  0  0
    0.0151    5.2626    0.0000 C   0  0  0
    0.0007    3.7627    0.0000 C   0  0  0
    1.2919    3.0006    0.0000 C   0  0  0
    2.5986    3.7376    0.0000 C   0  0  0
    2.6131    5.2375    0.0000 C   0  0  0
    3.9215    5.9727    0.0000 O   0  0  0
    4.9541    5.3612    0.0000 C   0  0  0
    1.3213    6.0000    0.0000 C   0  0  0
    1.3329    7.2000    0.0000 O   0  0  0
    1.2953    1.4998    0.0000 C   0  0  3
    2.6043    0.7226    0.0000 C   0  0  3
    2.6043   -0.7090    0.0000 C   0  0  3
    4.0359   -1.2135    0.0000 C   0  0  0
    4.9222    0.0000    0.0000 O   0  0  0
    4.0359    1.2135    0.0000 C   0  0  0
    4.3961    2.3582    0.0000 O   0  0  0
    1.2953   -1.4862    0.0000 C   0  0  3
    1.2857   -2.9865    0.0000 O   0  0  0
   -0.0183   -3.7293    0.0000 C   0  0  3
   -1.3250   -2.9693    0.0000 O   0  0  0
   -2.6281   -3.7064    0.0000 C   0  0  3
   -3.9178   -2.9463    0.0000 C   0  0  0
   -5.2208   -3.6834    0.0000 O   0  0  0
   -5.2341   -5.1806    0.0000 C   0  0  3
   -6.2787   -5.7713    0.0000 C   0  0  0
   -3.9444   -5.9408    0.0000 O   0  0  0
   -2.6414   -5.2037    0.0000 C   0  0  3
   -1.3516   -5.9638    0.0000 C   0  0  3
   -1.3659   -7.1637    0.0000 O   0  0  0
   -0.0304   -5.2268    0.0000 C   0  0  3
    1.0020   -5.8387    0.0000 O   0  0  0
    0.0000   -0.7090    0.0000 C   0  0  0
   -1.2953   -1.4862    0.0000 C   0  0  0
   -2.6043   -0.7090    0.0000 C   0  0  0
   -4.0359   -1.2135    0.0000 O   0  0  0
   -4.9222    0.0000    0.0000 C   0  0  0
   -4.0359    1.2135    0.0000 O   0  0  0
   -2.6043    0.7226    0.0000 C   0  0  0
   -1.2953    1.4998    0.0000 C   0  0  0
    0.0000    0.7226    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  7 10  2
  3 10  1
 10 11  1
 12  5  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 13 17  1
 17 18  2
 14 19  1
 19 20  1
 21 20  1
 21 22  1
 23 22  1
 23 24  1
 24 25  1
 26 25  1
 26 27  1
 26 28  1
 29 28  1
 23 29  1
 29 30  1
 30 31  1
 30 32  1
 21 32  1
 32 33  1
 19 34  1
 34 35  2
 35 36  1
 36 37  1
 37 38  1
 38 39  1
 39 40  1
 36 40  2
 40 41  1
 41 42  2
 12 42  1
 34 42  1
M  END
> <Name>
Molecule4921

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4983

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4075

> <KregionPAH_Count>
0

> <Molecular_Weight>
588.55658

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4922
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    3.9031    2.2508    0.0000 C   0  0  0
    4.9431    2.8494    0.0000 O   0  0  0
    2.8649    2.8526    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  7  9  1
  5 10  1
 10 11  2
 10 12  1
M  END
> <Name>
Molecule4922

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4984

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
427

> <KregionPAH_Count>
0

> <Molecular_Weight>
174.10824

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4924
  MOLSOFT 08121118112D

  9 10  0  0  0  0  0  0  0  0999 V2000
   -6.5052    1.7547    0.0000 O   0  0  0
   -5.4597    1.1658    0.0000 C   0  0  3
   -5.4597   -0.2914    0.0000 C   0  0  0
   -4.1773   -1.0298    0.0000 C   0  0  0
   -2.8950   -0.2914    0.0000 C   0  0  3
   -1.5349    0.5440    0.0000 O   0  0  0
   -2.8950    1.2046    0.0000 C   0  0  3
   -4.1773    1.9429    0.0000 C   0  0  3
   -4.1908    3.1429    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  5  4  1
  5  6  1
  7  6  1
  5  7  1
  7  8  1
  2  8  1
  8  9  1
M  END
> <Name>
Molecule4924

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4986

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1400

> <KregionPAH_Count>
0

> <Molecular_Weight>
128.12592

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4925
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -2.2065    0.3937    0.0000 C   0  0  0
   -1.5316   -0.5985    0.0000 C   0  0  0
   -2.0995   -1.6556    0.0000 C   0  0  0
   -0.2641   -1.5492    0.0000 C   0  0  3
    0.3873   -0.5457    0.0000 C   0  0  0
    0.1232    0.5281    0.0000 C   0  0  0
   -1.0563    0.8978    0.0000 C   0  0  3
   -1.7462    1.8796    0.0000 C   0  0  0
    0.5633    0.8978    0.0000 C   0  0  0
    1.5452    1.5877    0.0000 O   0  0  0
    1.0386   -0.6338    0.0000 C   0  0  0
    2.2386   -0.6338    0.0000 O   0  0  0
  1  2  1
  2  3  1
  4  2  1
  4  5  1
  5  6  1
  7  6  1
  7  2  1
  7  8  1
  7  9  1
  9 10  2
  9 11  1
  4 11  1
 11 12  2
M  END
> <Name>
Molecule4925

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4987

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3953

> <KregionPAH_Count>
0

> <Molecular_Weight>
166.21696

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4926
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
    2.4694   -2.5190    0.0000 O   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 N   0  0  0
    3.7372    0.8244    0.0000 N   0  0  0
    3.7372   -0.6045    0.0000 N   0  0  0
    5.0387   -1.3529    0.0000 N   0  0  0
    6.3375   -0.6009    0.0000 C   0  0  0
    7.6387   -1.3489    0.0000 C   0  0  0
    8.9379   -0.5992    0.0000 C   0  0  0
   10.2368   -1.3494    0.0000 C   0  0  0
   10.2366   -2.8494    0.0000 C   0  0  0
   11.2757   -3.4496    0.0000 Cl  0  0  0
    8.9374   -3.5992    0.0000 C   0  0  0
    7.6385   -2.8490    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  3 11  1
 11 12  1
 12 13  2
 13 14  1
  2 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 20 22  1
 22 23  2
 17 23  1
M  END
> <Name>
Molecule4926

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4988

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1476

> <KregionPAH_Count>
0

> <Molecular_Weight>
323.73649

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4928
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Cl  0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  4  6  1
M  END
> <Name>
Molecule4928

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4990

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3293

> <KregionPAH_Count>
0

> <Molecular_Weight>
126.96926

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4929
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    6.5000    1.9500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    3.9031    2.2508    0.0000 N   0  0  0
    4.9431    2.8494    0.0000 O   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  5 10  1
 10 11  2
M  END
> <Name>
Molecule4929

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4991

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3479

> <KregionPAH_Count>
0

> <Molecular_Weight>
162.18696

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4932
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -6.2488    8.0983    0.0000 C   0  0  0
   -5.2087    7.4998    0.0000 N   0  0  0
   -4.1706    8.1016    0.0000 C   0  0  0
   -5.2057    5.9989    0.0000 C   0  0  0
   -3.9048    5.2504    0.0000 C   0  0  0
   -3.9017    3.7496    0.0000 N   0  0  0
   -2.6009    3.0010    0.0000 C   0  0  0
   -1.5627    3.6028    0.0000 O   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
 20 21  1
 21 22  2
  9 22  1
 13 22  1
M  END
> <Name>
Molecule4932

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4994

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3948

> <KregionPAH_Count>
0

> <Molecular_Weight>
292.37489

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4933
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    2.3548    0.7651    0.0000 Cl  0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 O   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  3
   -1.4553   -2.0031    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  5  7  1
  8  7  1
  8  2  1
  8  9  1
M  END
> <Name>
Molecule4933

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4995

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2447

> <KregionPAH_Count>
0

> <Molecular_Weight>
148.54439

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4935
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.6000   -1.2000    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 S   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  2  5  1
  5  6  2
  5  7  1
M  END
> <Name>
Molecule4935

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4997

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
668

> <KregionPAH_Count>
0

> <Molecular_Weight>
121.15818

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4936
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -2.5955   -2.7031    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
  8 11  2
  4 11  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4936

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4998

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
585

> <KregionPAH_Count>
0

> <Molecular_Weight>
171.58104

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4937
  MOLSOFT 08121118112D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -6.1987   10.3741    0.0000 C   0  0  0
   -5.1622    9.7694    0.0000 C   0  0  0
   -5.1681    8.2686    0.0000 N   0  0  0
   -6.4694    7.5210    0.0000 C   0  0  0
   -6.4728    6.3210    0.0000 C   0  0  0
   -3.8717    7.5123    0.0000 C   0  0  0
   -3.8775    6.0115    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 C   0  0  3
   -3.6288    3.1588    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.9091   -1.5019    0.0000 O   0  0  0
   -3.9072   -2.7019    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  1
  7  8  1
  9  8  1
  9 10  1
  9 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  1
 14 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 12 23  1
 18 23  1
M  END
> <Name>
Molecule4937

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4999

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2012

> <KregionPAH_Count>
0

> <Molecular_Weight>
315.45306

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4939
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    4.7011    0.1733    0.0000 O   0  0  0
    3.7550   -0.5649    0.0000 N   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 10 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  3 20  1
 20 21  1
  6 21  1
 21 22  2
  9 22  1
 17 22  1
M  END
> <Name>
Molecule4939

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5001

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3493

> <KregionPAH_Count>
0

> <Molecular_Weight>
281.30744

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4941
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 Br  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  2 10  1
 10 11  2
M  END
> <Name>
Molecule4941

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5003

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
484

> <KregionPAH_Count>
0

> <Molecular_Weight>
211.05528

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4944
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -7.7876   -1.5212    0.0000 N   0  0  0
   -7.7817   -2.7212    0.0000 C   0  0  0
   -8.8299   -0.9266    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2  3
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 15 18  1
 18 19  1
 18 20  1
M  END
> <Name>
Molecule4944

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5006

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4000

> <KregionPAH_Count>
0

> <Molecular_Weight>
267.36873

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4945
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
    2.5972    1.5031    0.0000 N   0  3  0
    2.5955    2.7031    0.0000 O   0  0  0
    3.6375    0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
  5 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
  3 17  1
 17 18  2
 17 19  1
M  CHG  4   8   1  10  -1  17   1  19  -1
M  END
> <Name>
Molecule4945

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5007

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3510

> <KregionPAH_Count>
0

> <Molecular_Weight>
260.20232

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule4946
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -6.2586    0.1953    0.0000 O   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 10 15  1
 15 16  2
 16 17  1
 17 18  2
  5 18  1
  9 18  1
  6 19  2
  2 19  1
M  END
> <Name>
Molecule4946

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
2

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5008

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3274

> <KregionPAH_Count>
0

> <Molecular_Weight>
244.28727

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4948
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    2.9760   -1.9598    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.0464    3.5682    0.0000 N   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    4.2483    0.9031    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  1
 14 16  1
  2 16  1
 10 16  2
M  END
> <Name>
Molecule4948

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5010

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2485

> <KregionPAH_Count>
0

> <Molecular_Weight>
212.25048

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4949
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  1
  7  9  2
  2  9  1
M  END
> <Name>
Molecule4949

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5011

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1128

> <KregionPAH_Count>
0

> <Molecular_Weight>
183.42314

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4950
  MOLSOFT 08121118112D

 39 42  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -3.9122    1.4966    0.0000 N   0  0  0
   -5.2109    0.7445    0.0000 N   0  0  0
   -6.5121    1.4924    0.0000 C   0  0  0
   -7.8113    0.7426    0.0000 C   0  0  0
   -9.1103    1.4927    0.0000 C   0  0  0
   -9.1101    2.9927    0.0000 C   0  0  0
   -7.8110    3.7426    0.0000 C   0  0  0
   -6.5121    2.9924    0.0000 C   0  0  0
  -10.4083    3.7459    0.0000 N   0  3  0
  -10.4064    4.9459    0.0000 O   0  0  0
  -11.4486    3.1479    0.0000 O   0  5  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    3.8911    1.5017    0.0000 N   0  0  0
    3.8890    3.0026    0.0000 N   0  0  0
    5.1872    3.7556    0.0000 C   0  0  0
    5.1872    5.2557    0.0000 C   0  0  0
    6.4863    6.0057    0.0000 C   0  0  0
    7.7853    5.2557    0.0000 C   0  0  0
    7.7853    3.7557    0.0000 C   0  0  0
    6.4863    3.0057    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    3.8926   -1.4991    0.0000 S   0  0  0
    3.8934   -2.6991    0.0000 O   0  0  0
    4.9317   -0.8987    0.0000 O   0  0  0
    4.9322   -2.0986    0.0000 O   0  0  0
   -3.9106   -1.4992    0.0000 S   0  0  0
   -4.9503   -0.9000    0.0000 O   0  0  0
   -3.9101   -2.6992    0.0000 O   0  0  0
   -4.9495   -2.0999    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  9 12  1
 12 13  2
 12 14  1
  3 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 23 28  1
 20 29  1
 29 30  1
 29 31  2
  2 31  1
 17 31  1
 19 32  1
 32 33  2
 32 34  2
 32 35  1
 15 36  1
 36 37  2
 36 38  2
 36 39  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule4950

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5012

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3980

> <KregionPAH_Count>
0

> <Molecular_Weight>
572.52724

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
2

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4951
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.9395   -1.3433    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 10 12  1
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule4951

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5013

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3512

> <KregionPAH_Count>
0

> <Molecular_Weight>
167.16196

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4952
  MOLSOFT 08121118112D

 19 23  0  0  0  0  0  0  0  0999 V2000
    2.5926    0.0000    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -1.2991    5.2500    0.0000 C   0  0  0
   -2.5981    6.0000    0.0000 C   0  0  0
   -3.8972    5.2500    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  1  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
 12 13  2
  4 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  2 19  1
 14 19  1
M  END
> <Name>
Molecule4952

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5014

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1923

> <KregionPAH_Count>
0

> <Molecular_Weight>
243.30252

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4953
  MOLSOFT 08121118112D

  5  5  0  0  0  0  0  0  0  0999 V2000
   -3.0804   -0.5737    0.0000 C   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  2
  3  2  1
  3  4  1
  4  5  1
  3  5  1
M  END
> <Name>
Molecule4953

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5015

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1987

> <KregionPAH_Count>
0

> <Molecular_Weight>
70.08983

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4955
  MOLSOFT 08121118112D

 26 27  0  0  0  0  0  0  0  0999 V2000
   14.0368   -2.4174    0.0000 C   0  0  0
   12.9965   -3.0156    0.0000 C   0  0  0
   11.6976   -2.2637    0.0000 N   0  0  0
   11.6967   -0.7629    0.0000 C   0  0  0
   10.6575   -0.1628    0.0000 C   0  0  0
   10.3966   -3.0118    0.0000 C   0  0  0
    9.0977   -2.2599    0.0000 C   0  0  0
    7.7988   -1.5080    0.0000 C   0  0  0
    6.4999   -0.7561    0.0000 C   0  0  0
    5.1988   -1.5042    0.0000 O   0  0  0
    3.8999   -0.7523    0.0000 C   0  0  0
    3.9016    0.4477    0.0000 O   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  3
    2.5999   -0.3004    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    2.5996   -3.0013    0.0000 C   0  0  0
    1.3010   -3.7520    0.0000 C   0  0  0
    1.3018   -5.2520    0.0000 C   0  0  0
    2.6012   -6.0013    0.0000 C   0  0  0
    3.8998   -5.2506    0.0000 C   0  0  0
    3.8990   -3.7506    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  1
  7  8  3
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 13 11  1
 13 14  1
 13 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 15 20  1
 13 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 21 26  1
M  END
> <Name>
Molecule4955

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
218

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5017

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
357.48644

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4957
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
    0.0000    3.0008    0.0000 S   0  0  0
    1.0388    3.6015    0.0000 O   0  0  0
   -1.0394    3.6005    0.0000 O   0  0  0
   -0.0006    4.2008    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  4  9  1
  9 10  2
  9 11  2
  9 12  1
M  END
> <Name>
Molecule4957

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5019

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
869

> <KregionPAH_Count>
0

> <Molecular_Weight>
189.18908

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4960
  MOLSOFT 08121118112D

  3  2  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    2.3394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  2
M  END
> <Name>
Molecule4960

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5022

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1878

> <KregionPAH_Count>
0

> <Molecular_Weight>
45.04062

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4961
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -3.6486    1.3517    0.0000 Cl  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 Cl  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  2 13  1
  8 13  1
M  END
> <Name>
Molecule4961

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5023

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3397

> <KregionPAH_Count>
0

> <Molecular_Weight>
214.04809

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4963
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Br  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Br  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4990    0.7409    0.0000 O   0  0  0
   -7.8003    1.4887    0.0000 C   0  0  0
   -9.0994    0.7387    0.0000 C   0  0  0
   -9.0994   -0.4613    0.0000 Br  0  0  0
  -10.3984    1.4886    0.0000 C   0  0  0
  -10.3985    2.9886    0.0000 C   0  0  0
  -11.4377    3.5886    0.0000 Br  0  0  0
   -9.0995    3.7387    0.0000 C   0  0  0
   -7.8004    2.9887    0.0000 C   0  0  0
   -6.7612    3.5888    0.0000 Br  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Br  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  2
 11 18  1
 18 19  1
  6 20  1
 20 21  1
 20 22  2
  2 22  1
M  END
> <Name>
Molecule4963

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5025

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3846

> <KregionPAH_Count>
0

> <Molecular_Weight>
687.63612

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4968
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.0907   -2.3426    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    3.7889    0.0269    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
   -3.6202   -1.4892    0.0000 C   0  0  0
   -4.6635   -2.0821    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
  9 12  1
 12 13  3
M  END
> <Name>
Molecule4968

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5030

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2333

> <KregionPAH_Count>
0

> <Molecular_Weight>
172.18661

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4969
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Br  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Br  0  0  0
   -2.5988    1.5004    0.0000 C   0  0  0
   -3.6380    2.1004    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
  6 10  1
 10 11  3
M  END
> <Name>
Molecule4969

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5031

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
888

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.91282

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4970
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    2.6000   -1.2000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  4  6  1
  6  7  1
  6  8  1
M  END
> <Name>
Molecule4970

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5032

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2974

> <KregionPAH_Count>
0

> <Molecular_Weight>
116.20464

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4971
  MOLSOFT 08121118112D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -7.5498    0.9273    0.0000 C   0  0  0
   -6.5065    1.5203    0.0000 C   0  0  3
   -5.2125    0.7617    0.0000 C   0  0  0
   -3.9086    1.5029    0.0000 N   0  0  0
   -3.8985    3.0029    0.0000 C   0  0  0
   -5.1925    3.7616    0.0000 C   0  0  0
   -6.4965    3.0203    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.8942   -1.4964    0.0000 C   0  0  0
    4.9326   -0.8949    0.0000 O   0  0  0
    3.8963   -2.6964    0.0000 O   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6486   -1.3517    0.0000 F   0  0  0
    1.2964    2.9980    0.0000 C   0  0  0
    2.0444    4.2069    0.0000 C   0  0  0
    0.5444    4.2044    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  2  7  1
  4  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 14 16  1
 13 17  1
 17 18  2
 17 19  1
 10 19  2
 19 20  1
 20 21  1
 20 22  2
  8 22  1
 22 23  1
 11 24  1
 24 25  1
 25 26  1
 24 26  1
M  END
> <Name>
Molecule4971

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5033

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2062

> <KregionPAH_Count>
0

> <Molecular_Weight>
359.39468

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4974
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    5.2030   -1.5008    0.0000 C   0  0  0
    6.2431   -2.0994    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.7393    0.1503    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  5  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
M  END
> <Name>
Molecule4974

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5036

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2171

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.3223

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4975
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 N   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.6332   -2.2426    0.0000 N   0  3  0
   -2.8264   -2.1154    0.0000 O   0  0  0
   -1.1470   -3.3397    0.0000 O   0  5  0
    2.6408    0.8581    0.0000 C   0  0  3
    3.8950    0.0676    0.0000 N   0  0  0
    5.0358    1.0415    0.0000 C   0  0  0
    5.4351   -0.3914    0.0000 C   0  0  0
    4.6092   -1.2620    0.0000 O   0  0  0
    6.0430    2.1366    0.0000 C   0  0  0
    7.2100    1.8571    0.0000 O   0  0  0
    4.4621    2.4275    0.0000 C   0  0  0
    2.9667    2.3101    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  2  6  1
  6  7  1
  7  8  2
  7  9  1
 10  3  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 12 15  1
 15 16  1
 12 17  1
 17 18  1
 10 18  1
M  CHG  2   7   1   9  -1
M  END
> <Name>
Molecule4975

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5037

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
187

> <KregionPAH_Count>
0

> <Molecular_Weight>
258.23126

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4976
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.8264   -2.1154    0.0000 C   0  0  0
    1.6332   -2.2426    0.0000 N   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 N   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 N   0  0  0
   -2.3548    0.7651    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.6281   -2.2462    0.0000 C   0  0  0
   -2.8218   -2.1229    0.0000 O   0  0  0
   -1.0157   -3.6164    0.0000 N   0  0  0
    0.1779   -3.7398    0.0000 C   0  0  0
   -1.8953   -4.8324    0.0000 N   0  0  0
   -1.4057   -5.9280    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  1
  3  8  2
  8  9  1
  9 10  2
  9 11  1
 11 12  1
 11 13  1
 13 14  2
M  END
> <Name>
Molecule4976

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
1

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5038

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3467

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.19454

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4978
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -0.0031    3.0008    0.0000 N   0  3  0
   -1.0432    3.5993    0.0000 O   0  0  0
    1.0351    3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
  4 11  1
 11 12  2
 11 13  1
M  CHG  4   8   1  10  -1  11   1  13  -1
M  END
> <Name>
Molecule4978

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5040

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
14

> <KregionPAH_Count>
0

> <Molecular_Weight>
184.10636

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule4979
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
    0.0000    3.0008    0.0000 C   0  0  0
    1.2978    3.7529    0.0000 C   0  0  0
    1.2954    5.2529    0.0000 C   0  0  0
   -0.0048    6.0009    0.0000 C   0  0  0
   -0.0067    7.2009    0.0000 N   0  0  0
   -1.3026    5.2488    0.0000 C   0  0  0
   -2.6051    5.9945    0.0000 O   0  0  0
   -3.6425    5.3913    0.0000 C   0  0  0
   -1.3002    3.7488    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  5 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  1
 16 17  1
 15 18  2
 10 18  1
M  END
> <Name>
Molecule4979

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5041

> <Kazius>
1

> <KaziusExpAmes>
1
1

> <KaziusIndex>
2228
4207

> <KregionPAH_Count>
0

> <Molecular_Weight>
244.28903

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4980
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.9395   -1.3433    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
 10 11  1
M  END
> <Name>
Molecule4980

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5042

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1350

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.19368

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4983
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -2.3778    2.4403    0.0000 C   0  0  0
   -2.0045    1.2999    0.0000 N   0  0  0
   -2.8792    0.0850    0.0000 C   0  0  0
   -4.0792    0.0850    0.0000 N   0  0  0
   -2.0045   -1.1298    0.0000 N   0  0  0
   -0.5831   -0.6682    0.0000 C   0  0  0
    0.7168   -1.4214    0.0000 N   0  0  0
    1.9924   -0.6682    0.0000 C   0  0  0
    3.3044   -1.4214    0.0000 C   0  0  0
    4.6043   -0.6682    0.0000 C   0  0  0
    4.6043    0.8382    0.0000 N   0  0  0
    3.3044    1.5915    0.0000 C   0  0  0
    1.9924    0.8382    0.0000 C   0  0  0
    0.7168    1.5915    0.0000 C   0  0  0
   -0.5831    0.8382    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
  2 15  1
  6 15  1
M  END
> <Name>
Molecule4983

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5045

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2708

> <KregionPAH_Count>
0

> <Molecular_Weight>
199.21195

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4984
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 N   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  4  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
M  END
> <Name>
Molecule4984

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5046

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3499

> <KregionPAH_Count>
0

> <Molecular_Weight>
156.18391

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4985
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -3.5796    7.2269    0.0000 C   0  0  0
   -3.5842    6.0270    0.0000 C   0  0  0
   -2.2878    5.2708    0.0000 O   0  0  0
   -2.2935    3.7700    0.0000 C   0  0  0
   -0.9971    3.0138    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 N   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
   -0.9991   -2.7132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -3.6168    1.4950    0.0000 C   0  0  0
   -4.9144    0.7421    0.0000 C   0  0  0
   -6.2151    1.4892    0.0000 C   0  0  0
   -6.2185    2.9892    0.0000 C   0  0  0
   -4.9211    3.7421    0.0000 C   0  0  0
   -3.6204    2.9950    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  6 15  1
 11 15  1
  7 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
M  END
> <Name>
Molecule4985

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5047

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
50

> <KregionPAH_Count>
0

> <Molecular_Weight>
283.32838

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4988
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.1955    0.2934    0.0000 C   0  0  0
    3.9511   -0.8815    0.0000 N   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  3
    2.7343   -2.9815    0.0000 C   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  0
    4.9531   -1.9978    0.0000 C   0  0  0
    6.1467   -1.8743    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  5  6  1
  2  6  1
  6  7  2
  3  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
M  END
> <Name>
Molecule4988

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5050

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2124

> <KregionPAH_Count>
0

> <Molecular_Weight>
176.21507

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4990
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
M  END
> <Name>
Molecule4990

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5052

> <Kazius>
1

> <KaziusExpAmes>
0
0

> <KaziusIndex>
1092
1703

> <KregionPAH_Count>
0

> <Molecular_Weight>
118.08804

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4991
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  6  8  1
  8  9  1
  8 10  2
  2 10  1
M  END
> <Name>
Molecule4991

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5053

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1867

> <KregionPAH_Count>
0

> <Molecular_Weight>
196.46166

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4992
  MOLSOFT 08121118112D

 26 27  0  0  0  0  0  0  0  0999 V2000
   14.0368   -2.4174    0.0000 C   0  0  0
   12.9965   -3.0156    0.0000 C   0  0  0
   11.6976   -2.2637    0.0000 N   0  0  0
   10.3966   -3.0118    0.0000 C   0  0  0
    9.0977   -2.2599    0.0000 C   0  0  0
    7.7988   -1.5080    0.0000 C   0  0  0
    6.4999   -0.7561    0.0000 C   0  0  0
    7.5399   -0.1575    0.0000 C   0  0  0
    6.5016    0.4439    0.0000 C   0  0  0
    5.1988   -1.5042    0.0000 O   0  0  0
    3.8999   -0.7523    0.0000 C   0  0  0
    3.9016    0.4477    0.0000 O   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  3
    2.5999   -0.3004    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    2.5996   -3.0013    0.0000 C   0  0  0
    1.3010   -3.7520    0.0000 C   0  0  0
    1.3018   -5.2520    0.0000 C   0  0  0
    2.6012   -6.0013    0.0000 C   0  0  0
    3.8998   -5.2506    0.0000 C   0  0  0
    3.8990   -3.7506    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  3
  6  7  1
  7  8  1
  7  9  1
  7 10  1
 10 11  1
 11 12  2
 13 11  1
 13 14  1
 13 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 15 20  1
 13 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 21 26  1
M  END
> <Name>
Molecule4992

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5054

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1234

> <KregionPAH_Count>
0

> <Molecular_Weight>
357.48644

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4993
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  5  7  1
  7  8  1
  2  8  1
M  END
> <Name>
Molecule4993

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5055

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2651

> <KregionPAH_Count>
0

> <Molecular_Weight>
114.18876

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4995
  MOLSOFT 08121118112D

  3  2  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    2.3394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
M  END
> <Name>
Molecule4995

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5057

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3535

> <KregionPAH_Count>
0

> <Molecular_Weight>
45.08368

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4996
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Br  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Br  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Br  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Br  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Br  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  1
  5  7  2
  7  8  1
  7  9  1
  9 10  1
  9 11  2
  2 11  1
 11 12  1
M  END
> <Name>
Molecule4996

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5058

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3969

> <KregionPAH_Count>
0

> <Molecular_Weight>
486.61871

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4997
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.5190    0.0000 O   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  3
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    5.0356   -1.3582    0.0000 N   0  3  0
    5.0337   -2.5582    0.0000 O   0  0  0
    6.0760   -0.7603    0.0000 O   0  5  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  2 14  1
  9 14  1
 12 15  1
 15 16  2
 15 17  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule4997

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5059

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3330

> <KregionPAH_Count>
0

> <Molecular_Weight>
227.21546

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4999
  MOLSOFT 08121118112D

  3  2  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.3394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  2
M  END
> <Name>
Molecule4999

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5061

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
610

> <KregionPAH_Count>
0

> <Molecular_Weight>
44.05256

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5000
  MOLSOFT 08121118112D

 31 30  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.5608   -0.6002    0.0000 F   0  0  0
    2.6000   -1.2000    0.0000 F   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    2.8608    1.3502    0.0000 F   0  0  0
    3.9000    1.9500    0.0000 F   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    4.1608   -0.6002    0.0000 F   0  0  0
    5.2000   -1.2000    0.0000 F   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    5.4608    1.3502    0.0000 F   0  0  0
    6.5000    1.9500    0.0000 F   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    6.7608   -0.6002    0.0000 F   0  0  0
    7.7999   -1.2000    0.0000 F   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
    8.0608    1.3502    0.0000 F   0  0  0
    9.0999    1.9500    0.0000 F   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
    9.3608   -0.6002    0.0000 F   0  0  0
   10.3999   -1.2000    0.0000 F   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   10.6608    1.3502    0.0000 F   0  0  0
   11.6999    1.9500    0.0000 F   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.0393    0.5997    0.0000 F   0  0  0
   14.0390   -0.6002    0.0000 F   0  0  0
   12.9999   -1.2000    0.0000 F   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  4  6  1
  4  7  1
  7  8  1
  7  9  1
  7 10  1
 10 11  1
 10 12  1
 10 13  1
 13 14  1
 13 15  1
 13 16  1
 16 17  1
 16 18  1
 16 19  1
 19 20  1
 19 21  1
 19 22  1
 22 23  1
 22 24  1
 22 25  1
 25 26  1
 25 27  1
 25 28  1
 28 29  1
 28 30  1
 28 31  1
M  END
> <Name>
Molecule5000

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5062

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3947

> <KregionPAH_Count>
0

> <Molecular_Weight>
514.0834

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5001
  MOLSOFT 08121118112D

 21 26  0  0  0  0  0  0  0  0999 V2000
    3.2889   -2.9638    0.0000 O   0  0  0
    1.8032   -3.1233    0.0000 C   0  0  3
    2.4133   -1.7530    0.0000 C   0  0  3
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -1.2991    5.2500    0.0000 C   0  0  0
   -2.5981    6.0000    0.0000 C   0  0  0
   -3.8972    5.2500    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5085   -1.7165    0.0000 C   0  0  0
   -2.3518   -3.2083    0.0000 C   0  0  0
   -0.9815   -3.8184    0.0000 C   0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  1  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
  6 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
  2 20  1
 20 21  2
  4 21  1
 16 21  1
M  END
> <Name>
Molecule5001

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5063

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3028

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.30867

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5003
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -6.0246    0.0892    0.0000 O   0  5  0
   -5.2274   -0.8077    0.0000 N   0  3  0
   -5.6058   -1.9465    0.0000 O   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
    5.0673    1.4206    0.0000 N   0  3  0
    5.8067    0.4754    0.0000 O   0  0  0
    5.5166    2.5333    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  2
  4 17  1
 16 18  1
  6 18  2
 18 19  1
  9 19  1
 13 19  2
 11 20  1
 20 21  2
 20 22  1
M  CHG  4   1  -1   2   1  20   1  22  -1
M  END
> <Name>
Molecule5003

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5065

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
135

> <KregionPAH_Count>
0

> <Molecular_Weight>
296.27747

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule5008
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 N   0  0  0
   -1.2135    0.3943    0.0000 S   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  4  6  1
  6  7  1
  2  7  2
M  END
> <Name>
Molecule5008

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5070

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
835

> <KregionPAH_Count>
0

> <Molecular_Weight>
114.16883

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5011
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.9372   -1.3609    0.0000 O   0  0  0
    3.8999   -0.7576    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.8915   -3.7585    0.0000 C   0  0  0
    3.8864   -5.2585    0.0000 C   0  0  0
    2.5847   -6.0040    0.0000 C   0  0  0
    1.2883   -5.2495    0.0000 C   0  0  0
    1.2935   -3.7495    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  3 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
M  END
> <Name>
Molecule5011

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5073

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1910

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.2206

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5012
  MOLSOFT 08121118112D

  9 10  0  0  0  0  0  0  0  0999 V2000
    0.9987    2.7921    0.0000 S   0  0  0
    0.9876    1.5922    0.0000 C   0  0  0
    2.1968    0.6852    0.0000 S   0  0  0
    1.7333   -0.7256    0.0000 S   0  0  0
    0.2217   -0.7054    0.0000 C   0  0  0
   -0.9876   -1.5720    0.0000 N   0  0  0
   -2.1968   -0.7054    0.0000 C   0  0  0
   -1.7333    0.7457    0.0000 C   0  0  0
   -0.2419    0.7054    0.0000 N   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  2  9  1
  5  9  1
M  END
> <Name>
Molecule5012

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5074

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2381

> <KregionPAH_Count>
0

> <Molecular_Weight>
176.28296

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5014
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  3
   -5.3200    0.7861    0.0000 C   0  0  0
   -4.5654   -0.5102    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  7  9  1
  5 10  1
 10 11  2
  2 11  1
M  END
> <Name>
Molecule5014

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5076

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1022

> <KregionPAH_Count>
0

> <Molecular_Weight>
148.20167

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5015
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.8552   -0.6517    0.0000 O   0  0  0
    1.6852   -0.3846    0.0000 C   0  0  0
    1.3514    1.0778    0.0000 C   0  0  0
    0.0000    1.7286    0.0000 C   0  0  0
   -1.3515    1.0777    0.0000 C   0  0  0
   -1.6852   -0.3847    0.0000 C   0  0  0
   -0.7500   -1.5574    0.0000 C   0  0  0
    0.7500   -1.5574    0.0000 N   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  2  8  1
M  END
> <Name>
Molecule5015

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5077

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2956

> <KregionPAH_Count>
0

> <Molecular_Weight>
113.15763

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5016
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    4.2483    0.9031    0.0000 C   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.0464    3.5682    0.0000 N   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  7 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
  6 15  1
M  END
> <Name>
Molecule5016

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5078

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3652

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.2239

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5017
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    3.9000    1.9500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  5  7  1
  7  8  2
M  END
> <Name>
Molecule5017

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5079

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3933

> <KregionPAH_Count>
0

> <Molecular_Weight>
118.13439

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5018
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.3835    4.2546    0.0000 O   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    4.2708   -0.9766    0.0000 N   0  3  0
    5.4017   -0.5752    0.0000 O   0  0  0
    4.0533   -2.1567    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 15 16  1
 11 16  1
 16 17  2
  4 17  1
  8 17  1
 12 18  1
 18 19  2
 18 20  1
M  CHG  2  18   1  20  -1
M  END
> <Name>
Molecule5018

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5080

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3719

> <KregionPAH_Count>
0

> <Molecular_Weight>
263.24755

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5020
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    5.0406    2.7727    0.0000 O   0  0  0
    5.0387    1.5727    0.0000 C   0  0  0
    6.0772    0.9715    0.0000 O   0  0  0
    3.7372    0.8244    0.0000 C   0  0  3
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  3
    3.7372   -0.6045    0.0000 N   0  0  0
    2.4684   -2.8198    0.0000 C   0  0  0
    3.7672   -3.5709    0.0000 C   0  0  0
    3.7663   -5.0709    0.0000 C   0  0  0
    2.4668   -5.8201    0.0000 C   0  0  0
    1.1682   -5.0693    0.0000 C   0  0  0
    1.1691   -3.5693    0.0000 C   0  0  0
  1  2  1
  2  3  2
  4  2  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  6 14  1
  9 14  1
 15  7  1
 15 16  1
  4 16  1
 15 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
M  END
> <Name>
Molecule5020

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5082

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1131

> <KregionPAH_Count>
0

> <Molecular_Weight>
292.33184

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5021
  MOLSOFT 08121118112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.8969    0.4545    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    4.9395   -1.3433    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.7907   -1.5158    0.0000 N   0  0  0
   -9.0919   -0.7681    0.0000 C   0  0  0
  -10.1303   -1.3695    0.0000 O   0  0  0
   -9.0940    0.4319    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -5.1862   -2.7091    0.0000 Cl  0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  2
 15 17  1
 13 18  1
 18 19  1
 18 20  2
 10 20  1
  8 21  1
 21 22  2
  5 22  1
 22 23  1
M  END
> <Name>
Molecule5021

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
2

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5083

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1985

> <KregionPAH_Count>
0

> <Molecular_Weight>
351.22714

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5022
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 Cl  0  0  0
    6.5000    1.9500    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  6  9  1
M  END
> <Name>
Molecule5022

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5084

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
891

> <KregionPAH_Count>
0

> <Molecular_Weight>
189.46748

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5023
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987   -1.5004    0.0000 C   0  0  0
   -3.8991   -0.7525    0.0000 C   0  0  0
   -5.1969   -1.5046    0.0000 C   0  0  0
   -5.1945   -3.0046    0.0000 C   0  0  0
   -3.8943   -3.7525    0.0000 C   0  0  0
   -2.5964   -3.0004    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
M  END
> <Name>
Molecule5023

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5085

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1023

> <KregionPAH_Count>
0

> <Molecular_Weight>
182.2179

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5025
  MOLSOFT 08121118112D

 22 22  0  0  0  0  0  0  0  0999 V2000
    8.8387   -0.8872    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 O   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    6.4969    0.4591    0.0000 O   0  0  0
    5.2003   -1.4932    0.0000 N   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    3.8969    0.4545    0.0000 S   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -2.3421   -3.1476    0.0000 S   0  0  0
   -1.3070   -5.2502    0.0000 N   0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  0
   -3.6460   -5.3970    0.0000 O   0  0  0
   -2.6109   -7.4996    0.0000 O   0  0  0
   -3.6510   -8.0981    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
 15 16  1
 16 17  2
 16 18  1
 18 19  1
 19 20  2
 19 21  1
 21 22  1
M  END
> <Name>
Molecule5025

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5087

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2177

> <KregionPAH_Count>
0

> <Molecular_Weight>
342.39395

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5027
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
M  END
> <Name>
Molecule5027

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5089

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2966

> <KregionPAH_Count>
0

> <Molecular_Weight>
143.57094

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5029
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2609    1.3502    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 S   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    5.1969   -1.5008    0.0000 C   0  0  0
    4.1568   -2.0994    0.0000 S   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  5  7  1
  8  7  1
  8  9  1
  9 10  1
  8 11  1
 11 12  2
 11 13  1
M  END
> <Name>
Molecule5029

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5091

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1793

> <KregionPAH_Count>
0

> <Molecular_Weight>
223.31301

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5030
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  0
   -5.1962    3.0000    0.0000 C   0  0  0
   -6.4952    3.7500    0.0000 C   0  0  0
   -7.7942    3.0000    0.0000 C   0  0  0
   -7.7942    1.5000    0.0000 C   0  0  0
   -9.0933    0.7500    0.0000 C   0  0  0
   -9.0933   -0.7500    0.0000 C   0  0  0
   -7.7942   -1.5000    0.0000 C   0  0  0
   -6.4952   -0.7500    0.0000 C   0  0  0
   -6.4952    0.7500    0.0000 C   0  0  0
   -5.1962    1.5000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
  4 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 16 21  1
 21 22  2
  9 22  1
 13 22  1
M  END
> <Name>
Molecule5030

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5092

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
636

> <KregionPAH_Count>
1

> <Molecular_Weight>
278.34656

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
3

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5032
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -4.2918   -1.9628    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.0464    3.5682    0.0000 N   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    4.2483    0.9031    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 N   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -4.2950    0.7495    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 10 12  1
  7 12  1
 12 13  1
  8 14  2
  4 14  1
 14 15  1
 15 16  2
  2 16  1
 16 17  1
M  END
> <Name>
Molecule5032

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5094

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
519

> <KregionPAH_Count>
0

> <Molecular_Weight>
227.26511

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5034
  MOLSOFT 08121118112D

  5  5  0  0  0  0  0  0  0  0999 V2000
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 N   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  1  5  2
M  END
> <Name>
Molecule5034

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5096

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3419

> <KregionPAH_Count>
0

> <Molecular_Weight>
67.08919

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5036
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 N   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6486   -1.3517    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  1
  9 11  2
  4 11  1
 11 12  1
 12 13  2
  2 13  1
 13 14  1
M  END
> <Name>
Molecule5036

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5098

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
144

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.24102

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5037
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988   -1.5004    0.0000 C   0  0  0
   -3.6384   -0.9011    0.0000 C   0  0  0
   -2.5984   -2.7004    0.0000 C   0  0  0
   -3.6377   -2.1009    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  7  9  1
  9 10  2
  3 10  1
  9 11  1
 11 12  1
 11 13  1
 11 14  1
M  END
> <Name>
Molecule5037

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5099

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2033

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.22705

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5038
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
  6 10  1
 10 11  2
 10 12  1
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule5038

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5100

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1984

> <KregionPAH_Count>
0

> <Molecular_Weight>
167.16526

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5040
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -3.0008    0.0000 C   0  0  0
   -1.2978   -3.7529    0.0000 C   0  0  0
   -1.2955   -5.2529    0.0000 C   0  0  0
    0.0048   -6.0009    0.0000 N   0  0  0
    1.3026   -5.2488    0.0000 C   0  0  0
    1.3002   -3.7488    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 C   0  0  0
   -3.6380    2.1004    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
  6 15  1
 15 16  3
M  END
> <Name>
Molecule5040

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5102

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1493

> <KregionPAH_Count>
0

> <Molecular_Weight>
211.21935

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5041
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -4.0059    3.1443    0.0000 O   0  5  0
   -4.3418    1.9923    0.0000 N   0  3  0
   -5.5075    1.7075    0.0000 O   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
   -3.1867   -3.0738    0.0000 N   0  3  0
   -4.3557   -3.3450    0.0000 O   0  0  0
   -2.3677   -3.9508    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  4 17  1
 17 18  1
  7 18  1
 18 19  2
 10 19  1
 14 19  1
  6 20  1
 20 21  2
 20 22  1
M  CHG  4   1  -1   2   1  20   1  22  -1
M  END
> <Name>
Molecule5041

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5103

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3865

> <KregionPAH_Count>
0

> <Molecular_Weight>
292.24571

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule5042
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
  9 12  1
 12 13  2
  6 13  1
M  END
> <Name>
Molecule5042

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5104

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1151

> <KregionPAH_Count>
0

> <Molecular_Weight>
180.20378

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5045
  MOLSOFT 08121118112D

 41 44  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  0  0
   -2.5951   -3.0039    0.0000 N   0  0  0
   -3.8933   -3.7570    0.0000 C   0  0  0
   -5.1925   -3.0071    0.0000 C   0  0  0
   -6.4915   -3.7571    0.0000 C   0  0  0
   -6.4914   -5.2571    0.0000 C   0  0  0
   -5.1924   -6.0071    0.0000 C   0  0  0
   -3.8934   -5.2570    0.0000 C   0  0  0
   -2.8541   -5.8570    0.0000 C   0  0  0
   -7.7911   -6.0075    0.0000 C   0  0  0
   -9.0915   -5.2597    0.0000 C   0  0  0
  -10.3893   -6.0118    0.0000 C   0  0  0
  -10.3868   -7.5118    0.0000 C   0  0  0
  -11.6869   -8.2616    0.0000 N   0  0  0
  -12.9868   -7.5115    0.0000 N   0  0  0
  -14.2869   -8.2613    0.0000 C   0  0  0
  -15.5872   -7.5135    0.0000 C   0  0  0
  -16.8851   -8.2655    0.0000 C   0  0  0
  -16.8827   -9.7655    0.0000 C   0  0  0
  -17.9209  -10.3672    0.0000 O   0  0  0
  -15.5824  -10.5135    0.0000 C   0  0  0
  -14.2846   -9.7614    0.0000 C   0  0  0
  -15.5770  -12.0143    0.0000 C   0  0  0
  -14.5359  -12.6111    0.0000 O   0  0  0
  -16.6142  -12.6177    0.0000 O   0  0  0
   -9.0866   -8.2597    0.0000 C   0  0  0
   -9.0847   -9.4597    0.0000 C   0  0  0
   -7.7888   -7.5076    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
    0.0000    3.0008    0.0000 S   0  0  0
    1.0388    3.6015    0.0000 O   0  0  0
   -1.0394    3.6005    0.0000 O   0  0  0
   -0.0006    4.2008    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 13 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 26 28  1
 28 29  2
 23 29  1
 28 30  1
 30 31  2
 30 32  1
 20 33  1
 33 34  1
 33 35  2
 17 35  1
  7 36  2
  2 36  1
 36 37  1
  4 38  1
 38 39  2
 38 40  2
 38 41  1
M  END
> <Name>
Molecule5045

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5107

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4315

> <KregionPAH_Count>
0

> <Molecular_Weight>
574.60763

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
2

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5046
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule5046

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5108

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1189

> <KregionPAH_Count>
0

> <Molecular_Weight>
153.13868

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5047
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    3.9000    1.9500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
  5  7  1
  7  8  1
M  END
> <Name>
Molecule5047

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5109

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3157

> <KregionPAH_Count>
0

> <Molecular_Weight>
116.20133

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5049
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -3.9034    4.9484    0.0000 Cl  0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -6.2395    3.5946    0.0000 N   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -6.2352    0.8946    0.0000 Cl  0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  5  9  1
  9 10  2
 10 11  1
 11 12  1
 11 13  2
 13 14  1
 13 15  1
 15 16  1
 15 17  2
  9 17  1
M  END
> <Name>
Molecule5049

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5111

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1783

> <KregionPAH_Count>
0

> <Molecular_Weight>
287.57226

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5051
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
M  END
> <Name>
Molecule5051

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5113

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1298

> <KregionPAH_Count>
0

> <Molecular_Weight>
96.94328

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5052
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
  9 11  2
  5 11  1
M  END
> <Name>
Molecule5052

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5114

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2894

> <KregionPAH_Count>
0

> <Molecular_Weight>
151.16256

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5053
  MOLSOFT 08121118112D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.1470   -3.3397    0.0000 N   0  0  0
    1.6332   -2.2426    0.0000 C   0  0  0
    2.8264   -2.1154    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
   -1.6332   -2.2426    0.0000 C   0  0  0
   -1.1470   -3.3397    0.0000 O   0  0  0
   -3.1255   -2.0835    0.0000 C   0  0  3
   -4.0116   -3.2949    0.0000 C   0  0  0
   -3.4064   -4.6683    0.0000 C   0  0  0
   -4.1675   -5.9460    0.0000 C   0  0  0
   -3.1657   -7.0625    0.0000 N   0  0  0
   -1.7944   -6.4548    0.0000 C   0  0  0
   -1.9485   -4.9628    0.0000 N   0  0  0
   -3.7308   -0.7102    0.0000 N   0  0  0
   -2.8447    0.5012    0.0000 C   0  0  0
   -1.8506    0.3932    0.0000 O   0  0  0
   -3.4499    1.8746    0.0000 C   0  0  3
   -2.6888    3.1523    0.0000 C   0  0  0
   -3.6906    4.2688    0.0000 C   0  0  0
   -5.0619    3.6611    0.0000 C   0  0  0
   -6.1001    4.2630    0.0000 O   0  0  0
   -4.9078    2.1691    0.0000 N   0  0  0
  1  2  1
  2  3  2
  4  2  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  4  8  1
  8  9  1
  9 10  2
 11  9  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 16 17  2
 13 17  1
 11 18  1
 18 19  1
 19 20  2
 21 19  1
 21 22  1
 22 23  1
 23 24  1
 24 25  2
 24 26  1
 21 26  1
M  END
> <Name>
Molecule5053

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5115

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
497

> <KregionPAH_Count>
0

> <Molecular_Weight>
362.38367

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5056
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -5.2030    4.9560    0.0000 C   0  0  0
   -5.2049    3.7560    0.0000 C   0  0  0
   -6.2452    3.1579    0.0000 C   0  0  0
   -3.9067    3.0027    0.0000 N   0  0  0
   -3.9091    1.5019    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  3
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.8911   -1.5017    0.0000 C   0  0  0
    3.8894   -2.7017    0.0000 O   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0
    3.8911    1.5017    0.0000 N   0  3  0
    3.8894    2.7017    0.0000 O   0  0  0
    4.9314    0.9035    0.0000 O   0  5  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  6  5  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 11 14  2
 14 15  1
 15 16  2
  9 16  1
 16 17  1
  6 17  1
 14 18  1
 18 19  2
 18 20  1
M  CHG  2  18   1  20  -1
M  END
> <Name>
Molecule5056

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5118

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
498

> <KregionPAH_Count>
0

> <Molecular_Weight>
279.33484

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5057
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6378   -0.9001    0.0000 C   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    3.6383   -2.0999    0.0000 C   0  0  0
    2.5997   -3.0012    0.0000 O   0  0  0
    3.6390   -3.6012    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  2  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
M  END
> <Name>
Molecule5057

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5119

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1161

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.19038

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5058
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.5978    2.7002    0.0000 N   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 N   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6098   -3.0009    0.0000 N   0  3  0
    3.6534   -3.5933    0.0000 O   0  0  0
    1.5752   -3.6089    0.0000 O   0  5  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  2
 16 18  1
 11 19  1
 19 20  2
 19 21  1
  2 21  1
  7 21  2
M  CHG  2  16   1  18  -1
M  END
> <Name>
Molecule5058

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5120

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
394

> <KregionPAH_Count>
0

> <Molecular_Weight>
283.23895

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5059
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    3.9031    2.2508    0.0000 C   0  0  0
    5.2039    2.9994    0.0000 C   0  0  0
    5.2063    4.1994    0.0000 O   0  0  0
    6.2421    2.3976    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  5 10  1
 10 11  1
 11 12  2
 11 13  1
M  END
> <Name>
Molecule5059

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5121

> <Kazius>
1

> <KaziusExpAmes>
0
0
0

> <KaziusIndex>
602
1507
2425

> <KregionPAH_Count>
0

> <Molecular_Weight>
191.13876

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5061
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    4.9360   -1.3500    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 N   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -2.5978    2.7002    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
  9 11  2
 11 12  1
 11 13  1
 13 14  2
  7 14  1
 14 15  1
 15 16  2
  5 16  1
 16 17  1
  2 17  2
 17 18  1
M  END
> <Name>
Molecule5061

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5124

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3799

> <KregionPAH_Count>
0

> <Molecular_Weight>
238.28776

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5063
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
M  END
> <Name>
Molecule5063

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5126

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2066

> <KregionPAH_Count>
0

> <Molecular_Weight>
135.16316

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5066
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    6.0411   -0.1739    0.0000 O   0  0  0
    5.0100    0.4400    0.0000 C   0  0  0
    5.0100    1.9500    0.0000 C   0  0  0
    3.7200    2.7000    0.0000 C   0  0  0
    2.4200    1.9500    0.0000 C   0  0  0
    2.4600    0.4200    0.0000 C   0  0  0
    3.7000   -0.2700    0.0000 C   0  0  0
    3.7000   -1.6800    0.0000 C   0  0  0
    2.4600   -2.3800    0.0000 C   0  0  0
    1.2300   -1.6800    0.0000 C   0  0  0
    0.0000   -2.3800    0.0000 N   0  0  0
   -1.2300   -1.6800    0.0000 C   0  0  0
   -2.4600   -2.3800    0.0000 C   0  0  0
   -3.7000   -1.6800    0.0000 C   0  0  0
   -3.7000   -0.2700    0.0000 C   0  0  0
   -5.0400    0.4600    0.0000 C   0  0  0
   -5.0100    1.9700    0.0000 C   0  0  0
   -3.7200    2.7000    0.0000 C   0  0  0
   -2.4200    1.9300    0.0000 C   0  0  0
   -2.4600    0.4200    0.0000 C   0  0  0
   -1.2300   -0.2700    0.0000 C   0  0  0
    1.2300   -0.2700    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 15 20  1
 20 21  2
 12 21  1
 21 22  1
  6 22  1
 10 22  2
M  END
> <Name>
Molecule5066

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5129

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3692

> <KregionPAH_Count>
0

> <Molecular_Weight>
283.32331

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5068
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
M  END
> <Name>
Molecule5068

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5131

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3965

> <KregionPAH_Count>
0

> <Molecular_Weight>
116.15827

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5070
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    3.9217   -1.7533    0.0000 O   0  5  0
    3.7550   -0.5649    0.0000 N   0  3  0
    4.7011    0.1733    0.0000 O   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 11 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  4 21  1
 21 22  1
  7 22  1
 22 23  2
 10 23  1
 18 23  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule5070

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5133

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2580

> <KregionPAH_Count>
0

> <Molecular_Weight>
301.3386

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5071
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3092   -5.2494    0.0000 C   0  0  0
   -2.6108   -5.9949    0.0000 C   0  0  0
   -3.9072   -5.2404    0.0000 C   0  0  0
   -3.9020   -3.7404    0.0000 C   0  0  0
   -2.6004   -2.9949    0.0000 C   0  0  0
   -5.1992   -2.9856    0.0000 C   0  0  0
   -6.2409   -3.5813    0.0000 F   0  0  0
   -5.1947   -1.7856    0.0000 F   0  0  0
   -6.2361   -2.3815    0.0000 F   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 15 17  1
 17 18  1
 17 19  1
 17 20  1
M  END
> <Name>
Molecule5071

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5134

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2679

> <KregionPAH_Count>
0

> <Molecular_Weight>
281.2299

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5072
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  6  9  1
  9 10  2
  3 10  1
M  END
> <Name>
Molecule5072

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5135

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1075

> <KregionPAH_Count>
0

> <Molecular_Weight>
156.60945

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5073
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 Cl  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Cl  0  0  0
    3.9000    1.9500    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  6  8  1
M  END
> <Name>
Molecule5073

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5136

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3486

> <KregionPAH_Count>
0

> <Molecular_Weight>
195.85938

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5075
  MOLSOFT 08121118112D

  5  5  0  0  0  0  0  0  0  0999 V2000
   -3.0804   -0.5737    0.0000 C   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  3  5  1
M  END
> <Name>
Molecule5075

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5138

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2565

> <KregionPAH_Count>
0

> <Molecular_Weight>
72.10571

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5076
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -4.2918   -1.9628    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    0.6405   -3.2863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    2.9760   -1.9598    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.0464    3.5682    0.0000 N   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    4.2483    0.9031    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 N   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -4.2950    0.7495    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  7  9  2
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 12 14  1
  9 14  1
 14 15  1
 10 16  2
  4 16  1
 16 17  1
 17 18  2
  2 18  1
 18 19  1
M  END
> <Name>
Molecule5076

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5139

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3181

> <KregionPAH_Count>
0

> <Molecular_Weight>
255.31828

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5078
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 N   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  3
   -1.2919   -2.9980    0.0000 C   0  0  0
    0.0099   -3.7437    0.0000 C   0  0  0
    0.0151   -5.2437    0.0000 C   0  0  0
   -1.2813   -5.9982    0.0000 C   0  0  0
   -2.5829   -5.2528    0.0000 C   0  0  0
   -2.5882   -3.7528    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  1
  4  3  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  4 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 15 17  2
 11 17  1
 17 18  1
  2 18  1
M  END
> <Name>
Molecule5078

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5141

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4161

> <KregionPAH_Count>
0

> <Molecular_Weight>
238.32752

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5079
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -7.5558   -5.8267    0.0000 C   0  0  0
   -7.5762   -4.6269    0.0000 C   0  0  0
   -6.2898   -3.8537    0.0000 O   0  0  0
   -6.3152   -2.3531    0.0000 C   0  0  0
   -7.3647   -1.7712    0.0000 O   0  0  0
   -5.0292   -1.5806    0.0000 C   0  0  0
   -3.7072   -2.3278    0.0000 C   0  0  0
   -2.4140   -1.5806    0.0000 C   0  0  0
   -1.0921   -2.3278    0.0000 C   0  0  0
    0.1437   -1.5806    0.0000 C   0  0  0
    1.4657   -2.3278    0.0000 C   0  0  0
    2.8164   -1.5806    0.0000 C   0  0  0
    2.7876    0.0000    0.0000 C   0  0  0
    1.4657    0.6322    0.0000 N   0  0  0
    1.4657    2.1266    0.0000 C   0  0  0
    0.1437    2.8738    0.0000 C   0  0  0
   -1.0921    2.1266    0.0000 C   0  0  0
   -1.0921    0.6322    0.0000 C   0  0  0
   -2.4140    0.0000    0.0000 C   0  0  0
   -3.7072    0.6322    0.0000 O   0  0  0
   -5.0292    0.0000    0.0000 C   0  0  0
   -6.0444    0.6398    0.0000 O   0  0  0
    0.1437    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  2
  8 19  1
 19 20  1
 20 21  1
  6 21  1
 21 22  2
 18 23  1
 10 23  2
 14 23  1
M  END
> <Name>
Molecule5079

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5142

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
482

> <KregionPAH_Count>
0

> <Molecular_Weight>
313.34776

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5080
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -5.2024    2.6932    0.0000 O   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8007    1.4864    0.0000 C   0  0  0
   -9.0971    0.7319    0.0000 C   0  0  0
   -9.0919   -0.7681    0.0000 C   0  0  0
   -7.7903   -1.5136    0.0000 C   0  0  0
   -6.4939   -0.7591    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
  5 16  1
 16 17  2
  2 17  1
M  END
> <Name>
Molecule5080

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5143

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
561

> <KregionPAH_Count>
0

> <Molecular_Weight>
224.25458

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5081
  MOLSOFT 08121118112D

 21 21  0  0  0  0  0  0  0  0999 V2000
   10.4024   -2.6841    0.0000 O   0  0  0
   10.4003   -1.4841    0.0000 C   0  0  0
   11.4386   -0.8827    0.0000 O   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  3
    6.4990   -0.7409    0.0000 N   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    5.2024   -2.6932    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
    7.7998   -2.9895    0.0000 C   0  0  0
    6.7608   -3.5898    0.0000 O   0  0  0
    8.8391   -3.5895    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 11 17  1
 17 18  1
  5 19  1
 19 20  2
 19 21  1
M  END
> <Name>
Molecule5081

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5144

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
361

> <KregionPAH_Count>
0

> <Molecular_Weight>
336.12483

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5082
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  7  9  2
  2  9  1
M  END
> <Name>
Molecule5082

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5145

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1037

> <KregionPAH_Count>
0

> <Molecular_Weight>
126.11004

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5085
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  3
   -2.7390    2.9810    0.0000 C   0  0  0
   -4.2067    3.2905    0.0000 C   0  0  3
   -4.6965    4.3860    0.0000 O   0  0  0
   -4.9546    1.9903    0.0000 C   0  0  3
   -6.4441    1.8282    0.0000 C   0  0  0
   -6.9288    0.7305    0.0000 O   0  0  0
   -3.9492    0.8772    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  2  8  1
  8  9  1
 10  6  1
 10 11  1
 12 11  1
 12 13  1
 12 14  1
 14 15  1
 15 16  1
 14 17  1
 10 17  1
M  END
> <Name>
Molecule5085

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5148

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1996

> <KregionPAH_Count>
0

> <Molecular_Weight>
243.21662

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5086
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -4.0059    3.1443    0.0000 O   0  5  0
   -4.3418    1.9923    0.0000 N   0  3  0
   -5.5075    1.7075    0.0000 O   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
    0.3835    4.2546    0.0000 O   0  0  0
   -1.3870    2.7235    0.0000 O   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  2
 15 17  1
 17 18  1
  4 18  1
 18 19  2
  7 19  1
 19 20  1
 10 20  1
 14 20  2
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule5086

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5149

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2230

> <KregionPAH_Count>
1

> <Molecular_Weight>
265.22037

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5088
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.0505   -1.2490    0.0000 C   0  0  0
    4.8506   -1.2602    0.0000 C   0  0  0
    4.2606   -2.3052    0.0000 C   0  0  0
    5.4604   -2.2937    0.0000 C   0  0  0
    4.0872    0.0320    0.0000 C   0  0  0
    4.6772    1.0770    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  3
    1.7138    1.2033    0.0000 C   0  0  0
    2.0825    2.3453    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.0907   -2.3426    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  7  5  1
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
  7 16  1
 16 17  2
M  END
> <Name>
Molecule5088

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5151

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2549

> <KregionPAH_Count>
0

> <Molecular_Weight>
230.25915

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5093
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  5  0
    2.6003   -1.4977    0.0000 N   0  3  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0031   -3.0008    0.0000 C   0  0  0
    1.0432   -3.5993    0.0000 O   0  0  0
   -2.6003   -1.4978    0.0000 N   0  3  0
   -3.6387   -0.8963    0.0000 O   0  0  0
   -2.6024   -2.6978    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
  8 12  1
 12 13  2
 12 14  1
M  CHG  4   1  -1   2   1  12   1  14  -1
M  END
> <Name>
Molecule5093

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5156

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
557

> <KregionPAH_Count>
0

> <Molecular_Weight>
196.11706

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule5094
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    9.1092    5.0603    0.0000 O   0  0  0
    8.2749    4.1977    0.0000 C   0  0  0
    8.6766    2.7918    0.0000 C   0  0  0
    7.6322    1.6871    0.0000 C   0  0  0
    6.1861    2.0486    0.0000 C   0  0  0
    5.7442    3.4947    0.0000 C   0  0  0
    6.8288    4.5592    0.0000 C   0  0  0
    4.3383    3.8563    0.0000 C   0  0  0
    3.9366    5.3024    0.0000 C   0  0  0
    2.4905    5.7041    0.0000 C   0  0  0
    1.4059    4.5994    0.0000 C   0  0  0
    1.8478    3.1332    0.0000 C   0  0  0
    3.2939    2.7516    0.0000 C   0  0  0
    3.6956    1.3256    0.0000 C   0  0  0
    2.6512    0.2410    0.0000 C   0  0  0
    3.0529   -1.2453    0.0000 C   0  0  0
    2.0085   -2.2897    0.0000 C   0  0  0
    2.4102   -3.7558    0.0000 C   0  0  0
    3.8161   -4.0973    0.0000 C   0  0  0
    4.8605   -3.0529    0.0000 C   0  0  0
    4.4588   -1.6068    0.0000 C   0  0  0
    5.5434   -0.4619    0.0000 C   0  0  0
    5.1015    0.9440    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
 21 22  1
 22 23  2
  5 23  1
 14 23  1
M  END
> <Name>
Molecule5094

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5157

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
18

> <KregionPAH_Count>
0

> <Molecular_Weight>
294.34596

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5095
  MOLSOFT 08121118112D

 24 29  0  0  0  0  0  0  0  0999 V2000
    3.7800    3.8300    0.0000 C   0  0  0
    2.4600    4.5900    0.0000 C   0  0  0
    1.1900    3.7700    0.0000 C   0  0  0
    1.1900    2.2500    0.0000 C   0  0  0
    2.4400    1.5500    0.0000 C   0  0  0
    3.7800    2.2900    0.0000 C   0  0  0
    2.4400    0.1200    0.0000 C   0  0  0
    1.1900   -0.5700    0.0000 C   0  0  0
    1.2100   -2.1100    0.0000 C   0  0  0
    2.5200   -2.8700    0.0000 C   0  0  0
    2.5200   -4.3800    0.0000 C   0  0  0
    1.2100   -5.1500    0.0000 C   0  0  0
   -0.1000   -4.4000    0.0000 C   0  0  0
   -0.1000   -2.8900    0.0000 C   0  0  0
   -1.4100   -2.1300    0.0000 C   0  0  0
   -1.3900   -0.6000    0.0000 C   0  0  0
   -2.5400    0.1200    0.0000 C   0  0  0
   -3.8100   -0.5700    0.0000 C   0  0  0
   -5.0500    0.1200    0.0000 C   0  0  0
   -5.0500    1.5500    0.0000 C   0  0  0
   -3.8100    2.2500    0.0000 C   0  0  0
   -2.5400    1.5500    0.0000 C   0  0  0
    0.0000    1.5500    0.0000 C   0  0  0
    0.0000    0.1200    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
 22 23  1
  4 23  1
 23 24  2
  8 24  1
 16 24  1
M  END
> <Name>
Molecule5095

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5158

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3313

> <KregionPAH_Count>
0

> <Molecular_Weight>
306.39971

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5098
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
   -1.7780   -5.3267    0.0000 O   0  0  0
   -2.8131   -4.7196    0.0000 N   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  4  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  3 20  1
 20 21  1
 10 21  1
 21 22  2
 13 22  1
 17 22  1
M  END
> <Name>
Molecule5098

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5161

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2107

> <KregionPAH_Count>
0

> <Molecular_Weight>
281.30744

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5099
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  2
  4 10  1
 10 11  1
M  END
> <Name>
Molecule5099

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5162

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3498

> <KregionPAH_Count>
0

> <Molecular_Weight>
191.01146

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5101
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -0.1292    3.6524    0.0000 O   0  5  0
   -1.3043    3.4092    0.0000 N   0  3  0
   -2.1022    4.3054    0.0000 O   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  0
   -3.6811    0.3133    0.0000 C   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
    1.1095   -0.5221    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  1
  4 18  1
  8 18  2
 17 19  2
  9 19  1
 13 19  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule5101

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5164

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1728

> <KregionPAH_Count>
0

> <Molecular_Weight>
247.24816

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5102
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
  8 11  1
 11 12  2
  5 12  1
M  END
> <Name>
Molecule5102

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5165

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
79

> <KregionPAH_Count>
0

> <Molecular_Weight>
184.61956

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5103
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
   -0.9991    2.7132    0.0000 O   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  2 10  2
  6 10  1
M  END
> <Name>
Molecule5103

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
6

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5166

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
136.11146

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5106
  MOLSOFT 08121118112D

  6  6  0  0  0  0  0  0  0  0999 V2000
   -0.7632   -1.6329    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
   -2.0662    0.3081    0.0000 C   0  0  0
   -2.0667    1.5081    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  2  4  1
  2  5  1
  5  6  2
M  END
> <Name>
Molecule5106

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5169

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3528

> <KregionPAH_Count>
0

> <Molecular_Weight>
84.11642

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5107
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -3.9016   -3.4406    0.0000 C   0  0  0
   -3.8950   -2.2406    0.0000 N   0  0  0
   -2.5914   -1.4965    0.0000 C   0  0  3
   -2.5914    0.0000    0.0000 C   0  0  0
   -1.2957    0.7482    0.0000 C   0  0  0
   -1.2957    2.2447    0.0000 C   0  0  0
    0.0000    3.0112    0.0000 C   0  0  0
    1.2957    2.2447    0.0000 C   0  0  0
    1.2957    0.7482    0.0000 C   0  0  0
    2.5914    0.0000    0.0000 C   0  0  0
    2.5914   -1.4965    0.0000 C   0  0  0
    1.2957   -2.2629    0.0000 C   0  0  0
    0.0000   -1.4965    0.0000 C   0  0  0
   -1.2957   -2.2629    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
  3 14  1
 13 15  2
  5 15  1
  9 15  1
M  END
> <Name>
Molecule5107

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5170

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
337

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.2756

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5108
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.0037    2.7002    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  3  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    4.9360   -1.3500    0.0000 N   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 12 14  2
 14 15  1
 15 16  2
  2 16  1
 10 16  1
M  CHG  1   2   1
M  END
> <Name>
Molecule5108

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5171

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
162

> <KregionPAH_Count>
0

> <Molecular_Weight>
209.26642

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5109
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
    0.7766    2.9348    0.0000 O   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 13 18  1
 18 19  2
  2 19  1
 10 19  1
M  END
> <Name>
Molecule5109

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5172

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3672

> <KregionPAH_Count>
0

> <Molecular_Weight>
244.28728

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5110
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -3.0612    3.3275    0.0000 C   0  0  0
   -3.0570    2.1275    0.0000 N   0  0  0
   -4.3376    1.3839    0.0000 C   0  0  0
   -4.3376    0.0000    0.0000 C   0  0  0
   -3.0570   -0.8262    0.0000 C   0  0  0
   -1.7557    0.0000    0.0000 C   0  0  3
   -1.7557    1.3839    0.0000 C   0  0  3
   -0.4751    2.1275    0.0000 C   0  0  0
    0.7849    1.3839    0.0000 C   0  0  0
    2.1895    1.8383    0.0000 C   0  0  0
    3.0570    0.6403    0.0000 N   0  0  0
    4.5555    0.6338    0.0000 C   0  0  0
    5.3125    1.9297    0.0000 C   0  0  0
    6.5125    1.9243    0.0000 C   0  0  0
    2.1895   -0.5370    0.0000 C   0  0  0
    2.4993   -1.9623    0.0000 C   0  0  0
    0.8262   -3.0570    0.0000 C   0  0  0
   -0.4338   -2.3134    0.0000 C   0  0  0
   -0.4751   -0.8262    0.0000 C   0  0  0
    0.8056    0.0000    0.0000 C   0  0  0
   -5.6744   -0.6846    0.0000 C   0  0  0
   -5.7361   -1.8831    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  6  5  1
  6  7  1
  7  2  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 11 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
  6 19  1
 19 20  2
  9 20  1
 15 20  1
  4 21  1
 21 22  1
M  END
> <Name>
Molecule5110

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5173

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2723

> <KregionPAH_Count>
0

> <Molecular_Weight>
294.39078

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5111
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -0.9991    2.7132    0.0000 N   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.1295   -4.3524    0.0000 C   0  0  0
    5.5991   -4.6533    0.0000 C   0  0  0
    6.5944   -3.5310    0.0000 C   0  0  0
    6.1201   -2.1080    0.0000 C   0  0  0
    4.6506   -1.8071    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
  6 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
M  END
> <Name>
Molecule5111

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5174

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
704

> <KregionPAH_Count>
0

> <Molecular_Weight>
225.24924

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5112
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.5291   -1.3672    0.0000 N   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -5.1821   -3.0099    0.0000 C   0  0  0
   -3.8787   -3.7540    0.0000 C   0  0  0
   -3.8682   -5.2539    0.0000 C   0  0  0
   -2.5640   -5.9949    0.0000 C   0  0  0
   -1.2702   -5.2360    0.0000 C   0  0  0
   -0.2268   -5.8288    0.0000 N   0  0  0
   -1.2805   -3.7360    0.0000 C   0  0  0
   -2.5847   -2.9950    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  2
 14 20  1
 12 21  2
  7 21  1
  5 22  1
 22 23  2
  2 23  1
M  END
> <Name>
Molecule5112

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5175

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2106

> <KregionPAH_Count>
0

> <Molecular_Weight>
303.40084

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
3

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5113
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  2
M  END
> <Name>
Molecule5113

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
1

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5176

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1571

> <KregionPAH_Count>
0

> <Molecular_Weight>
103.11976

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5114
  MOLSOFT 08121118112D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.3471   -5.8487    0.0000 Cl  0  0  0
    1.2938   -3.7562    0.0000 C   0  0  0
    1.2891   -5.2570    0.0000 C   0  0  0
    2.3260   -5.8609    0.0000 Cl  0  0  0
   -2.2638    1.8997    0.0000 C   0  0  0
   -3.4455    1.6909    0.0000 O   0  0  0
   -1.7513    3.3103    0.0000 P   0  0  0
   -2.5227    4.2296    0.0000 O   0  0  0
   -1.3411    4.4380    0.0000 O   0  0  0
   -0.5696    3.5191    0.0000 O   0  0  0
   -2.7886    0.4626    0.0000 P   0  0  0
   -3.9705    0.2548    0.0000 O   0  0  0
   -3.1998   -0.6648    0.0000 O   0  0  0
   -2.0180   -0.4573    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
  8 12  1
 12 13  1
 13 14  1
  5 15  1
 15 16  1
 15 17  1
 17 18  2
 17 19  1
 17 20  1
 15 21  1
 21 22  2
 21 23  1
 21 24  1
M  END
> <Name>
Molecule5114

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5177

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
972

> <KregionPAH_Count>
0

> <Molecular_Weight>
422.13528

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
2

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5118
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -7.4912   -3.7786    0.0000 C   0  0  0
   -6.4271   -3.2238    0.0000 C   0  0  0
   -6.3617   -1.7244    0.0000 N   0  3  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 N   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 O   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    3.8574   -1.6113    0.0000 N   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
   -7.6294   -0.9210    0.0000 C   0  0  0
   -8.6928   -1.4770    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
  7 12  1
 12 13  2
  4 13  1
 10 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
  9 22  1
 17 22  1
  3 23  1
 23 24  1
M  CHG  1   3   1
M  END
> <Name>
Molecule5118

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5181

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2236

> <KregionPAH_Count>
0

> <Molecular_Weight>
318.39229

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5119
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  2 12  1
  7 12  1
M  END
> <Name>
Molecule5119

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5182

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3490

> <KregionPAH_Count>
0

> <Molecular_Weight>
158.19979

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5120
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Cl  0  0  0
    3.9000    1.9500    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  1
  5  7  1
M  END
> <Name>
Molecule5120

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5183

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2786

> <KregionPAH_Count>
0

> <Molecular_Weight>
179.85998

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5125
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -0.7079   -6.1905    0.0000 C   0  0  0
    0.3129   -5.5595    0.0000 C   0  0  0
    1.3695   -6.1284    0.0000 O   0  0  0
    0.2673   -4.0594    0.0000 O   0  0  0
   -1.0542   -3.3479    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  7 12  1
 12 13  2
 13 14  1
 14 15  2
  6 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 14 23  1
 18 23  1
M  END
> <Name>
Molecule5125

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5188

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2332

> <KregionPAH_Count>
0

> <Molecular_Weight>
300.35053

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5126
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
    0.0000    3.0008    0.0000 C   0  0  0
    1.2978    3.7529    0.0000 C   0  0  0
    1.2954    5.2529    0.0000 C   0  0  0
    2.3337    5.8546    0.0000 C   0  0  0
   -0.0048    6.0009    0.0000 C   0  0  0
   -0.0067    7.2009    0.0000 N   0  0  0
   -1.3026    5.2488    0.0000 C   0  0  0
   -2.3428    5.8471    0.0000 C   0  0  0
   -1.3002    3.7488    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
  8  9  1
  4 10  1
 10 11  2
 11 12  1
 12 13  1
 12 14  2
 14 15  1
 14 16  1
 16 17  1
 16 18  2
 10 18  1
M  END
> <Name>
Molecule5126

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5189

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
83

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.34339

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5127
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.2479   -2.0109    0.0000 C   0  0  0
    1.1031   -2.3704    0.0000 C   0  0  0
    0.8423   -3.5418    0.0000 C   0  0  0
    0.0000   -1.3541    0.0000 C   0  0  0
    0.3672    0.0000    0.0000 C   0  0  0
   -0.3213    1.2853    0.0000 C   0  0  0
   -1.7902    1.5836    0.0000 C   0  0  0
   -2.0994    2.7431    0.0000 C   0  0  0
   -2.9378    0.5738    0.0000 C   0  0  0
   -4.3608    0.9869    0.0000 C   0  0  0
   -5.1640   -0.2295    0.0000 C   0  0  0
   -4.2919   -1.4230    0.0000 C   0  0  0
   -4.7427   -2.8516    0.0000 C   0  0  0
   -5.9142   -3.1116    0.0000 O   0  0  0
   -2.8689   -0.9181    0.0000 C   0  0  0
   -1.6754   -1.7673    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 12 15  1
  9 15  1
 15 16  2
  4 16  1
M  END
> <Name>
Molecule5127

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5190

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
215

> <KregionPAH_Count>
0

> <Molecular_Weight>
210.27105

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5130
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
  4 10  1
 10 11  1
M  END
> <Name>
Molecule5130

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5193

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3552

> <KregionPAH_Count>
0

> <Molecular_Weight>
191.01146

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5133
  MOLSOFT 08121118112D

 21 20  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  5  0
    1.3000    0.7500    0.0000 N   0  3  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 N   0  3  0
   10.1394    0.1503    0.0000 O   0  0  0
    9.0999    1.9500    0.0000 O   0  5  0
    5.2000   -1.5007    0.0000 C   0  0  0
    3.9007   -2.2520    0.0000 O   0  0  0
    3.9007   -3.7528    0.0000 N   0  3  0
    2.8618   -4.3535    0.0000 O   0  0  0
    4.9401   -4.3525    0.0000 O   0  5  0
    5.2028    1.5300    0.0000 C   0  0  0
    6.5035    2.2787    0.0000 O   0  0  0
    6.5064    3.7795    0.0000 N   0  3  0
    7.5464    4.3782    0.0000 O   0  0  0
    5.4681    4.3812    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
  6 12  1
 12 13  1
 13 14  1
 14 15  2
 14 16  1
  6 17  1
 17 18  1
 18 19  1
 19 20  2
 19 21  1
M  CHG  8   1  -1   2   1   9   1  11  -1  14   1  16  -1  19   1  21  -1
M  END
> <Name>
Molecule5133

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5196

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3901

> <KregionPAH_Count>
0

> <Molecular_Weight>
316.13662

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5134
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.0890   -4.7091    0.0000 O   0  5  0
    1.8954   -4.8324    0.0000 N   0  3  0
    1.4057   -5.9280    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
  6 10  2
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule5134

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5197

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1383

> <KregionPAH_Count>
0

> <Molecular_Weight>
139.1088

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5135
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  3  9  1
  9 10  2
M  END
> <Name>
Molecule5135

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5198

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1582

> <KregionPAH_Count>
0

> <Molecular_Weight>
138.12074

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5136
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 O   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  3
   -7.9200    0.7816    0.0000 C   0  0  0
   -7.1654   -0.5148    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 10 12  1
 12 13  1
 14 13  1
 14 15  1
 15 16  1
 14 16  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule5136

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5199

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3860

> <KregionPAH_Count>
0

> <Molecular_Weight>
223.18216

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5141
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 P   0  0  0
   -2.3233   -0.1247    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
   -1.2626   -2.2300    0.0000 N   0  0  0
    0.0369   -2.9809    0.0000 C   0  0  0
    0.0372   -4.4818    0.0000 C   0  0  0
    1.0762   -5.0822    0.0000 Cl  0  0  0
   -2.5609   -2.9829    0.0000 C   0  0  0
   -2.5589   -4.4838    0.0000 C   0  0  0
   -3.5969   -5.0858    0.0000 Cl  0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  2  8  1
  6  9  1
  9 10  1
 10 11  1
 11 12  1
  9 13  1
 13 14  1
 14 15  1
M  END
> <Name>
Molecule5141

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5204

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1834

> <KregionPAH_Count>
0

> <Molecular_Weight>
277.08536

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
2

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5142
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3239   -0.1258    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    1.2641   -2.2299    0.0000 C   0  0  0
    1.2652   -3.4299    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  2  7  1
  2  8  1
  8  9  3
M  END
> <Name>
Molecule5142

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5205

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1983

> <KregionPAH_Count>
0

> <Molecular_Weight>
125.16833

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5143
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  1
 10 12  2
  5 12  1
M  END
> <Name>
Molecule5143

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
2

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5206

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2635

> <KregionPAH_Count>
0

> <Molecular_Weight>
169.13478

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5144
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.9395   -1.3433    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    3.8969    0.4545    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  1
 10 11  1
  5 11  1
 11 12  2
M  END
> <Name>
Molecule5144

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5207

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2051

> <KregionPAH_Count>
0

> <Molecular_Weight>
170.20896

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5145
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8934   -5.2570    0.0000 C   0  0  0
    5.1924   -6.0070    0.0000 C   0  0  0
    6.4915   -5.2571    0.0000 C   0  0  0
    6.4915   -3.7571    0.0000 C   0  0  0
    5.1925   -3.0070    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  1  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
M  END
> <Name>
Molecule5145

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5208

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1810

> <KregionPAH_Count>
0

> <Molecular_Weight>
180.24508

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5147
  MOLSOFT 08121118112D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -0.9991    2.7132    0.0000 N   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.1852   -2.6281    0.0000 C   0  0  0
    1.2781   -3.8165    0.0000 C   0  0  0
    1.8565   -5.2005    0.0000 C   0  0  0
    3.3443   -5.3916    0.0000 C   0  0  0
    4.2537   -4.1987    0.0000 C   0  0  0
    3.6753   -2.8147    0.0000 C   0  0  0
    3.9258   -6.7752    0.0000 N   0  3  0
    5.1163   -6.9263    0.0000 O   0  0  0
    3.2000   -7.7307    0.0000 O   0  5  0
   -3.6168   -1.4950    0.0000 C   0  0  0
   -3.6203   -2.9951    0.0000 C   0  0  0
   -4.9210   -3.7422    0.0000 C   0  0  0
   -6.2184   -2.9893    0.0000 C   0  0  0
   -6.2150   -1.4893    0.0000 C   0  0  0
   -4.9143   -0.7422    0.0000 C   0  0  0
   -7.5214   -3.7341    0.0000 N   0  3  0
   -8.5584   -3.1303    0.0000 O   0  0  0
   -7.5262   -4.9341    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
  6 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 14 17  1
 17 18  2
 17 19  1
  4 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 20 25  1
 23 26  1
 26 27  2
 26 28  1
M  CHG  4  17   1  19  -1  26   1  28  -1
M  END
> <Name>
Molecule5147

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5210

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2449

> <KregionPAH_Count>
0

> <Molecular_Weight>
377.31373

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule5148
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Br  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Br  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Br  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Br  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Br  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  1
  5  7  2
  7  8  1
  7  9  1
  9 10  1
  9 11  2
  2 11  1
 11 12  1
M  END
> <Name>
Molecule5148

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5211

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2983

> <KregionPAH_Count>
0

> <Molecular_Weight>
488.59153

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5151
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 S   0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0
   -2.5986    0.3004    0.0000 O   0  0  0
   -2.5998    3.0012    0.0000 C   0  0  0
   -3.8993    3.7504    0.0000 C   0  0  0
   -3.9002    5.2504    0.0000 C   0  0  0
   -2.6017    6.0012    0.0000 C   0  0  0
   -2.6024    7.2012    0.0000 O   0  0  0
   -1.3022    5.2521    0.0000 C   0  0  0
   -1.3012    3.7521    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  8 10  2
  8 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 11 17  1
M  END
> <Name>
Molecule5151

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5215

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1050

> <KregionPAH_Count>
0

> <Molecular_Weight>
250.27039

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5152
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3238   -0.1256    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2709   -1.9497    0.0000 O   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  1
  2 10  1
 10 11  2
M  END
> <Name>
Molecule5152

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5216

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3160

> <KregionPAH_Count>
0

> <Molecular_Weight>
160.08496

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5153
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -6.0400   -0.7593    0.0000 C   0  0  0
   -4.9998   -1.3577    0.0000 C   0  0  3
   -4.9980   -2.8585    0.0000 C   0  0  0
   -6.0362   -3.4604    0.0000 O   0  0  0
   -3.9579   -3.4569    0.0000 O   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    4.7737    1.4291    0.0000 Cl  0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  2
  3  5  1
  2  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 10 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 16 18  1
 18 19  2
  9 19  1
 13 19  1
M  END
> <Name>
Molecule5153

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5217

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3678

> <KregionPAH_Count>
0

> <Molecular_Weight>
273.71428

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5154
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.5568   -2.0994    0.0000 C   0  0  0
    2.5969   -1.5008    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 N   0  3  0
    4.9394    0.1503    0.0000 O   0  0  0
    3.9000    1.9500    0.0000 O   0  5  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  6  8  1
M  CHG  2   6   1   8  -1
M  END
> <Name>
Molecule5154

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5218

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
383

> <KregionPAH_Count>
0

> <Molecular_Weight>
119.11915

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5156
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
M  END
> <Name>
Molecule5156

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5220

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3863

> <KregionPAH_Count>
0

> <Molecular_Weight>
126.58348

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5157
  MOLSOFT 08121118112D

 34 37  0  0  0  0  0  0  0  0999 V2000
   -1.5395    5.8509    0.0000 O   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 O   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    3.8942   -1.4964    0.0000 C   0  0  0
    4.9326   -0.8949    0.0000 O   0  0  0
    3.8963   -2.6964    0.0000 O   0  0  0
   -3.8775    6.0115    0.0000 C   0  0  0
   -3.8717    7.5123    0.0000 O   0  0  0
   -5.1681    8.2686    0.0000 C   0  0  0
   -6.4792    7.5150    0.0000 C   0  0  0
   -7.7703    8.2733    0.0000 C   0  0  0
   -7.7500    9.7861    0.0000 C   0  0  0
   -6.4479   10.5248    0.0000 C   0  0  0
   -6.4369   12.0218    0.0000 O   0  0  0
   -5.1348   12.7606    0.0000 C   0  0  0
   -3.8437   12.0023    0.0000 C   0  0  0
   -3.8548   10.5053    0.0000 C   0  0  0
   -2.8200    9.8975    0.0000 O   0  0  0
   -5.1569    9.7665    0.0000 C   0  0  0
   -5.1205   14.2614    0.0000 C   0  0  0
   -4.0760   14.8521    0.0000 O   0  0  0
   -6.1542   14.8709    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 13 15  1
  5 15  1
  9 15  2
 11 16  1
 16 17  2
 16 18  1
  2 19  1
 19 20  1
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  1
 26 27  1
 27 28  2
 28 29  1
 29 30  2
 29 31  1
 21 31  1
 25 31  2
 27 32  1
 32 33  2
 32 34  1
M  END
> <Name>
Molecule5157

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5221

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3990

> <KregionPAH_Count>
0

> <Molecular_Weight>
468.36653

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5163
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    6.3952   -3.7615    0.0000 O   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0
    5.9752   -5.7969    0.0000 O   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  7 15  1
 10 15  1
M  END
> <Name>
Molecule5163

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5227

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1135

> <KregionPAH_Count>
0

> <Molecular_Weight>
203.23712

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5164
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    6.3495    0.0668    0.0000 C   0  0  0
    5.5976   -1.2198    0.0000 C   0  0  0
    4.0937   -1.2198    0.0000 C   0  0  0
    3.3418   -2.5064    0.0000 C   0  0  0
    1.8547   -2.5064    0.0000 C   0  0  0
    1.0861   -1.2198    0.0000 C   0  0  0
   -0.4010   -1.2198    0.0000 N   0  0  0
   -1.1529    0.0668    0.0000 C   0  0  0
   -2.6567    0.0668    0.0000 C   0  0  0
   -3.4087    1.3869    0.0000 C   0  0  0
   -2.6567    2.6735    0.0000 C   0  0  0
   -3.4087    3.9768    0.0000 C   0  0  0
   -2.6567    5.2634    0.0000 C   0  0  0
   -1.1529    5.2634    0.0000 C   0  0  0
   -0.4010    3.9768    0.0000 C   0  0  0
   -1.1529    2.6735    0.0000 C   0  0  0
   -0.4010    1.3869    0.0000 C   0  0  0
    1.0861    1.3869    0.0000 C   0  0  0
    1.8547    0.0668    0.0000 C   0  0  0
    3.3418    0.0668    0.0000 C   0  0  0
    4.0937    1.3869    0.0000 C   0  0  0
    5.5976    1.3869    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
  8 17  1
 17 18  2
 18 19  1
  6 19  1
 19 20  2
  3 20  1
 20 21  1
 21 22  2
  1 22  1
M  END
> <Name>
Molecule5164

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5228

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1066

> <KregionPAH_Count>
0

> <Molecular_Weight>
281.35049

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5167
  MOLSOFT 08121118112D

  6  6  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  2  6  2
M  END
> <Name>
Molecule5167

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5231

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
803

> <KregionPAH_Count>
0

> <Molecular_Weight>
82.10054

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5168
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
M  END
> <Name>
Molecule5168

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5232

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2895

> <KregionPAH_Count>
0

> <Molecular_Weight>
97.15824

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5172
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0024   -3.9168    0.0000 C   0  0  0
   -1.0542   -3.3479    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
   -1.0607    2.6698    0.0000 C   0  0  0
   -0.0066    3.2432    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  4  9  1
  9 10  2
 10 11  1
 11 12  1
 10 13  1
 13 14  2
  3 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 13 22  1
 17 22  1
M  END
> <Name>
Molecule5172

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5236

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2933

> <KregionPAH_Count>
0

> <Molecular_Weight>
284.3942

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5173
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.8218   -2.1229    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    1.1385   -3.3418    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  4  8  1
M  END
> <Name>
Molecule5173

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5237

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3868

> <KregionPAH_Count>
0

> <Molecular_Weight>
109.12588

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5175
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.5002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 S   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  1 14  1
  9 14  1
M  END
> <Name>
Molecule5175

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5239

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2243

> <KregionPAH_Count>
0

> <Molecular_Weight>
200.25632

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5180
  MOLSOFT 08121118112D

 17 20  0  0  0  0  0  0  0  0999 V2000
   -4.1271    1.7806    0.0000 N   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 15 16  1
  5 16  1
 16 17  2
  8 17  1
 12 17  1
M  END
> <Name>
Molecule5180

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5244

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2665

> <KregionPAH_Count>
1

> <Molecular_Weight>
217.26524

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5181
  MOLSOFT 08121118112D

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  3
    7.7999   -1.2000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.7998    0.0000    0.0000 C   0  0  0
   22.0998    0.7500    0.0000 C   0  0  0
   23.1393    0.1503    0.0000 O   0  0  0
   22.0998    1.9500    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  2
 19 21  1
M  END
> <Name>
Molecule5181

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5245

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4272

> <KregionPAH_Count>
0

> <Molecular_Weight>
298.46076

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5186
  MOLSOFT 08121118112D

 46 51  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2876   -2.9981    0.0000 S   0  0  0
   -2.3229   -3.6049    0.0000 O   0  0  0
   -0.2446   -3.5916    0.0000 O   0  0  0
   -1.2799   -4.1981    0.0000 O   0  0  0
   -3.9122    1.4966    0.0000 N   0  0  0
   -5.2109    0.7445    0.0000 N   0  0  0
   -6.5121    1.4924    0.0000 C   0  0  0
   -7.8113    0.7426    0.0000 C   0  0  0
   -9.1103    1.4927    0.0000 C   0  0  0
   -9.1101    2.9927    0.0000 C   0  0  0
   -7.8110    3.7426    0.0000 C   0  0  0
   -6.5121    2.9924    0.0000 C   0  0  0
  -10.4097    3.7432    0.0000 C   0  0  0
  -11.7101    2.9955    0.0000 C   0  0  0
  -13.0079    3.7477    0.0000 C   0  0  0
  -13.0054    5.2477    0.0000 C   0  0  0
  -11.7051    5.9955    0.0000 C   0  0  0
  -10.4073    5.2433    0.0000 C   0  0  0
  -14.3023    6.0030    0.0000 N   0  0  0
  -14.2976    7.5038    0.0000 N   0  0  0
  -15.5946    8.2591    0.0000 C   0  0  0
  -16.8929    7.5128    0.0000 C   0  0  0
  -18.1965    8.2807    0.0000 C   0  0  0
  -18.1922    9.7777    0.0000 C   0  0  0
  -19.4866   10.5298    0.0000 C   0  0  0
  -19.4823   12.0268    0.0000 C   0  0  0
  -18.1835   12.7718    0.0000 C   0  0  0
  -16.8890   12.0198    0.0000 C   0  0  0
  -16.8934   10.5227    0.0000 C   0  0  0
  -15.5989    9.7707    0.0000 C   0  0  0
  -14.5597   10.3708    0.0000 N   0  0  0
  -19.5027    7.5416    0.0000 S   0  0  0
  -19.5140    6.3416    0.0000 O   0  0  0
  -20.5365    8.1510    0.0000 O   0  0  0
  -20.5474    6.9512    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
  5 12  1
 12 13  2
 12 14  2
 12 15  1
  3 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
 21 24  1
 24 25  2
 25 26  1
 26 27  2
 27 28  1
 28 29  2
 24 29  1
 27 30  1
 30 31  2
 31 32  1
 32 33  2
 33 34  1
 34 35  2
 35 36  1
 36 37  2
 37 38  1
 38 39  2
 39 40  1
 35 40  1
 40 41  2
 32 41  1
 41 42  1
 34 43  1
 43 44  2
 43 45  2
 43 46  1
M  END
> <Name>
Molecule5186

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5250

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4018

> <KregionPAH_Count>
0

> <Molecular_Weight>
652.69956

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
2

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5187
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  3
   -6.6212    1.4476    0.0000 C   0  0  0
   -5.8711    2.7466    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
 10  9  1
 10 11  1
 11 12  1
 10 12  1
  7 13  1
 13 14  2
  4 14  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule5187

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5251

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
859

> <KregionPAH_Count>
0

> <Molecular_Weight>
195.17206

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5188
  MOLSOFT 08121118112D

 17 20  0  0  0  0  0  0  0  0999 V2000
    4.5403   -1.4244    0.0000 C   0  0  0
    3.5610   -2.5149    0.0000 C   0  0  0
    2.0921   -2.2256    0.0000 C   0  0  0
    1.5802   -0.7790    0.0000 C   0  0  0
    2.5595    0.2893    0.0000 C   0  0  0
    4.0729    0.0000    0.0000 C   0  0  0
    2.0921    1.7360    0.0000 C   0  0  0
    0.6232    2.0476    0.0000 C   0  0  0
   -0.3338    0.9348    0.0000 C   0  0  0
   -1.8473    0.9348    0.0000 C   0  0  0
   -2.8710    2.0476    0.0000 C   0  0  0
   -4.3400    1.7360    0.0000 C   0  0  0
   -4.8073    0.2671    0.0000 C   0  0  0
   -3.7613   -0.8235    0.0000 C   0  0  0
   -2.2924   -0.4674    0.0000 C   0  0  0
   -1.0683   -1.3576    0.0000 S   0  0  0
    0.0890   -0.4674    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  1
  4 17  1
  9 17  2
M  END
> <Name>
Molecule5188

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5252

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
661

> <KregionPAH_Count>
0

> <Molecular_Weight>
234.3156

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5189
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -2.6004   -2.9949    0.0000 C   0  0  0
   -3.9021   -3.7405    0.0000 C   0  0  0
   -3.9072   -5.2404    0.0000 C   0  0  0
   -2.6108   -5.9949    0.0000 C   0  0  0
   -1.3092   -5.2494    0.0000 C   0  0  0
   -0.0136   -6.0070    0.0000 N   0  3  0
   -0.0195   -7.2070    0.0000 O   0  0  0
    1.0288   -5.4125    0.0000 O   0  5  0
   -5.2080   -5.9890    0.0000 N   0  3  0
   -5.2105   -7.1890    0.0000 O   0  0  0
   -6.2462   -5.3873    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
 15 16  2
 15 17  1
 12 18  1
 18 19  2
 18 20  1
M  CHG  4  15   1  17  -1  18   1  20  -1
M  END
> <Name>
Molecule5189

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5253

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
250

> <KregionPAH_Count>
0

> <Molecular_Weight>
275.21695

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule5191
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  3  0
    3.6394    0.5997    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 O   0  5  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
M  CHG  2   4   1   6  -1
M  END
> <Name>
Molecule5191

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5255

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3945

> <KregionPAH_Count>
0

> <Molecular_Weight>
89.09318

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5192
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 P   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    7.5391    1.3502    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  7 10  1
M  END
> <Name>
Molecule5192

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5256

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
637

> <KregionPAH_Count>
0

> <Molecular_Weight>
172.07372

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5193
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    2.6031   -1.5008    0.0000 C   0  0  0
    3.6432   -2.0994    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
M  END
> <Name>
Molecule5193

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5258

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
407

> <KregionPAH_Count>
0

> <Molecular_Weight>
102.135

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5194
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 10 12  1
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule5194

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5259

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2076

> <KregionPAH_Count>
0

> <Molecular_Weight>
165.14608

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5196
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -3.6251    2.6919    0.0000 C   0  0  0
   -3.6187    1.4919    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.1812    2.6271    0.0000 C   0  0  0
    3.6500    2.9355    0.0000 C   0  0  0
    4.1182    4.3614    0.0000 N   0  0  0
    5.5870    4.6698    0.0000 C   0  0  0
    5.9614    5.8100    0.0000 O   0  0  0
    6.3875    3.7758    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.3560   -1.3452    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
  6 13  2
 13 14  1
 14 15  1
  5 15  2
 15 16  1
 16 17  2
  3 17  1
 17 18  1
M  END
> <Name>
Molecule5196

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5262

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3605

> <KregionPAH_Count>
0

> <Molecular_Weight>
248.27774

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5198
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.6000   -1.2000    0.0000 Cl  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Br  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  3  4  1
  2  5  1
  5  6  1
M  END
> <Name>
Molecule5198

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5264

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
522

> <KregionPAH_Count>
0

> <Molecular_Weight>
236.3328

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5199
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -7.7876   -1.5212    0.0000 N   0  3  0
   -7.7817   -2.7212    0.0000 O   0  0  0
   -8.8299   -0.9266    0.0000 O   0  5  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 10 13  1
 13 14  2
 13 15  1
  5 16  1
 16 17  2
  2 17  1
M  CHG  2  13   1  15  -1
M  END
> <Name>
Molecule5199

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5265

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3637

> <KregionPAH_Count>
0

> <Molecular_Weight>
228.24657

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5200
  MOLSOFT 08121118112D

 16 15  0  0  0  0  0  0  0  0999 V2000
    4.9354   -4.3533    0.0000 C   0  0  0
    3.8971   -3.7516    0.0000 C   0  0  0
    2.8571   -4.3503    0.0000 C   0  0  0
    3.8985   -2.2508    0.0000 O   0  0  0
    5.1985   -1.5008    0.0000 C   0  0  0
    6.2374   -2.1015    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 O   0  0  0
    9.0999    1.9500    0.0000 O   0  0  0
    5.1760    1.5169    0.0000 C   0  0  0
    5.1770    2.7169    0.0000 O   0  0  0
    4.3095    1.0178    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  5  7  1
  8  7  1
  8  9  1
  8 10  1
 10 11  1
 11 12  2
 11 13  1
  8 14  1
 14 15  2
 14 16  1
M  END
> <Name>
Molecule5200

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5266

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
391

> <KregionPAH_Count>
0

> <Molecular_Weight>
234.20326

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5201
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.8329   -3.0529    0.0000 O   0  0  0
    3.1255   -2.0835    0.0000 C   0  0  0
    1.6332   -2.2426    0.0000 C   0  0  3
    1.1470   -3.3397    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -2.3548    0.7651    0.0000 O   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 O   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  8 10  1
  5 10  1
 10 11  2
  7 12  1
M  END
> <Name>
Molecule5201

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5267

> <Kazius>
1

> <KaziusExpAmes>
0
0

> <KaziusIndex>
115
4149

> <KregionPAH_Count>
0

> <Molecular_Weight>
176.12411

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5202
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    5.4751   -2.4372    0.0000 O   0  0  0
    4.4400   -1.8300    0.0000 C   0  0  3
    3.1700   -2.5400    0.0000 C   0  0  0
    1.9000   -1.8300    0.0000 C   0  0  0
   -0.6300   -1.8300    0.0000 C   0  0  0
   -1.9000   -2.5400    0.0000 C   0  0  0
   -3.1700   -1.8100    0.0000 C   0  0  0
   -3.1700   -0.3400    0.0000 C   0  0  0
   -4.4400    0.4200    0.0000 C   0  0  0
   -4.4400    1.8900    0.0000 C   0  0  0
   -3.1700    2.6100    0.0000 C   0  0  0
   -1.9000    1.8700    0.0000 C   0  0  0
   -1.9000    0.3800    0.0000 C   0  0  0
   -0.6300   -0.3800    0.0000 C   0  0  0
    0.6300    0.3300    0.0000 C   0  0  0
    0.6300    1.7800    0.0000 C   0  0  0
    1.9000    2.5000    0.0000 C   0  0  0
    3.1700    1.7800    0.0000 C   0  0  0
    3.1700    0.3300    0.0000 C   0  0  0
    4.4400   -0.3800    0.0000 C   0  0  3
    5.4751    0.2272    0.0000 O   0  0  0
    1.9000   -0.3800    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  8 13  1
 13 14  2
  5 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 20 19  1
  2 20  1
 20 21  1
 19 22  2
  4 22  1
 15 22  1
M  END
> <Name>
Molecule5202

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5268

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3593

> <KregionPAH_Count>
0

> <Molecular_Weight>
286.32396

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5204
  MOLSOFT 08121118112D

  5  5  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.2607    0.0000 O   0  0  0
    0.0000   -1.0607    0.0000 C   0  0  0
    1.0607    0.0000    0.0000 C   0  0  0
    0.0000    1.0607    0.0000 C   0  0  0
   -1.0607    0.0000    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  2  5  1
M  END
> <Name>
Molecule5204

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5270

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2502

> <KregionPAH_Count>
0

> <Molecular_Weight>
72.06266

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5205
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 N   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
M  END
> <Name>
Molecule5205

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5271

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
335

> <KregionPAH_Count>
0

> <Molecular_Weight>
137.13598

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5208
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
   -5.6803   -0.5690    0.0000 C   0  0  0
   -4.6420   -1.1706    0.0000 C   0  0  0
   -4.6442   -2.3706    0.0000 C   0  0  0
   -5.6822   -1.7688    0.0000 C   0  0  0
   -3.3407   -0.4229    0.0000 O   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  7  9  1
M  END
> <Name>
Molecule5208

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5274

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1436

> <KregionPAH_Count>
0

> <Molecular_Weight>
130.18485

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5209
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 Cl  0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
 10 11  1
M  END
> <Name>
Molecule5209

> <AcidHalide_Count>
1

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5275

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
505

> <KregionPAH_Count>
0

> <Molecular_Weight>
209.45712

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5211
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -7.3365   -3.0129    0.0000 C   0  0  0
   -6.2964   -3.6113    0.0000 C   0  0  0
   -6.2950   -4.8113    0.0000 O   0  0  0
   -4.9980   -2.8585    0.0000 O   0  0  0
   -4.9998   -1.3577    0.0000 N   0  0  0
   -6.3023   -0.6119    0.0000 C   0  0  0
   -7.3397   -1.2150    0.0000 O   0  0  0
   -6.3062    0.5881    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  5  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 12 20  1
 15 20  1
 13 21  2
  9 21  1
M  END
> <Name>
Molecule5211

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5277

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3336

> <KregionPAH_Count>
0

> <Molecular_Weight>
281.3059

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5214
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  3  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
 10 12  1
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule5214

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5280

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4037

> <KregionPAH_Count>
0

> <Molecular_Weight>
161.15738

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5215
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -9.0967    3.7462    0.0000 O   0  0  0
   -9.0951    4.9462    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  8 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  1
 16 19  1
 19 20  2
 13 20  1
M  END
> <Name>
Molecule5215

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5281

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2842

> <KregionPAH_Count>
0

> <Molecular_Weight>
267.36544

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5216
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.9991    2.7132    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 N   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -3.3560    1.3452    0.0000 O   0  0  0
   -2.3155   -0.7475    0.0000 N   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
   -0.9991   -2.7132    0.0000 O   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.0907   -2.3426    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  2  9  1
  9 10  1
 10 11  2
 11 12  1
  8 12  1
 12 13  1
M  END
> <Name>
Molecule5216

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5282

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
126

> <KregionPAH_Count>
0

> <Molecular_Weight>
180.16402

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5218
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 10 12  1
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule5218

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5284

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1294

> <KregionPAH_Count>
0

> <Molecular_Weight>
167.1189

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5220
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  2  7  1
  7  8  2
M  END
> <Name>
Molecule5220

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5286

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2596

> <KregionPAH_Count>
0

> <Molecular_Weight>
112.12651

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5221
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
M  END
> <Name>
Molecule5221

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5287

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2077

> <KregionPAH_Count>
0

> <Molecular_Weight>
98.143

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5223
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 Cl  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  4  2  1
  4  5  1
  4  6  1
  6  7  1
M  END
> <Name>
Molecule5223

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5289

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2621

> <KregionPAH_Count>
0

> <Molecular_Weight>
142.96866

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5224
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  2
M  END
> <Name>
Molecule5224

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5290

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
957

> <KregionPAH_Count>
0

> <Molecular_Weight>
56.06326

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5225
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    9.5358   -0.7380    0.0000 O   0  5  0
    9.0458   -1.8334    0.0000 N   0  3  0
    9.7497   -2.8052    0.0000 O   0  0  0
    7.5554   -1.9869    0.0000 C   0  0  0
    6.5517   -0.8722    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    5.3382   -2.9741    0.0000 C   0  0  0
    6.8054   -3.2859    0.0000 S   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    3.8969    0.4545    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Br  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  4  8  1
  6  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule5225

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5291

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
297

> <KregionPAH_Count>
0

> <Molecular_Weight>
327.15388

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5226
  MOLSOFT 08121118112D

 29 29  0  0  0  0  0  0  0  0999 V2000
   22.8494  -11.4794    0.0000 C   0  0  0
   22.1420  -10.5101    0.0000 C   0  0  0
   20.6496  -10.6691    0.0000 C   0  0  0
   19.7650   -9.4568    0.0000 C   0  0  0
   18.2726   -9.6158    0.0000 C   0  0  0
   17.3879   -8.4035    0.0000 C   0  0  0
   15.8955   -8.5625    0.0000 C   0  0  0
   15.0108   -7.3501    0.0000 C   0  0  0
   13.5185   -7.5092    0.0000 C   0  0  0
   12.6338   -6.2968    0.0000 C   0  0  0
   11.1414   -6.4558    0.0000 C   0  0  0
   10.2567   -5.2435    0.0000 C   0  0  0
    8.7644   -5.4025    0.0000 C   0  0  0
    7.8797   -4.1902    0.0000 C   0  0  0
    6.3873   -4.3492    0.0000 C   0  0  0
    5.5026   -3.1368    0.0000 C   0  0  0
    5.9888   -2.0397    0.0000 O   0  0  0
    4.0102   -3.2959    0.0000 O   0  0  0
    3.1255   -2.0835    0.0000 C   0  0  0
    1.6332   -2.2426    0.0000 C   0  0  3
    1.1470   -3.3397    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -2.3548    0.7651    0.0000 O   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 O   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  2
 16 18  1
 18 19  1
 20 19  1
 20 21  1
 20 22  1
 22 23  1
 23 24  1
 24 25  2
 25 26  1
 25 27  1
 22 27  1
 27 28  2
 24 29  1
M  END
> <Name>
Molecule5226

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5292

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4047

> <KregionPAH_Count>
0

> <Molecular_Weight>
414.53292

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5227
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.1422   -3.3405    0.0000 Cl  0  0  0
    1.6307   -2.2444    0.0000 P   0  0  0
    0.4372   -2.3696    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 O   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 O   0  0  0
    3.1234   -2.0885    0.0000 N   0  0  0
    4.1045   -3.2061    0.0000 C   0  0  0
    5.4752   -2.5968    0.0000 C   0  0  0
    5.3194   -1.1050    0.0000 O   0  0  0
    3.8523   -0.7922    0.0000 C   0  0  0
    3.3584    0.3015    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  4  8  1
  8  9  2
  2 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 10 14  1
 14 15  2
M  END
> <Name>
Molecule5227

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5294

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1562

> <KregionPAH_Count>
0

> <Molecular_Weight>
254.56488

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5228
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 Cl  0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    2.3548    0.7651    0.0000 Cl  0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 O   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  5  7  1
  7  8  1
  2  8  1
M  END
> <Name>
Molecule5228

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5295

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2086

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.96348

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5229
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -6.2352    0.9050    0.0000 O   0  5  0
   -5.1950    1.5032    0.0000 N   0  3  0
   -5.1933    2.7032    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    4.9360   -1.3500    0.0000 Cl  0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 Cl  0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 11 13  2
 13 14  1
 13 15  1
 15 16  2
  9 16  1
 16 17  1
 17 18  1
  7 18  1
 18 19  2
  4 19  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule5229

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5296

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3962

> <KregionPAH_Count>
0

> <Molecular_Weight>
298.0784

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5232
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.7191   -4.5887    0.0000 C   0  0  0
    1.0157   -3.6164    0.0000 O   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    2.8218   -2.1229    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  5  9  2
M  END
> <Name>
Molecule5232

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5299

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2351

> <KregionPAH_Count>
0

> <Molecular_Weight>
126.11004

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5233
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  3  9  1
M  END
> <Name>
Molecule5233

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5300

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3791

> <KregionPAH_Count>
0

> <Molecular_Weight>
124.13722

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5234
  MOLSOFT 08121118112D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -2.3437  -10.3593    0.0000 C   0  0  0
   -1.3047   -9.7589    0.0000 C   0  0  0
   -1.3042   -8.2581    0.0000 C   0  0  0
   -0.0047   -7.5072    0.0000 C   0  0  0
   -0.0043   -6.0064    0.0000 C   0  0  3
   -1.3025   -5.2533    0.0000 C   0  0  0
   -1.3009   -4.0533    0.0000 C   0  0  0
    1.2952   -5.2556    0.0000 C   0  0  0
    1.2956   -3.7547    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 P   0  0  0
    1.5562   -2.4033    0.0000 O   0  0  0
    2.5973   -1.5030    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8935   -3.7569    0.0000 O   0  0  0
    3.8914   -5.2577    0.0000 C   0  0  0
    5.1879   -6.0122    0.0000 C   0  0  0
    5.1828   -7.5122    0.0000 C   0  0  0
    3.8812   -8.2578    0.0000 C   0  0  0
    2.5847   -7.5034    0.0000 C   0  0  0
    2.5898   -6.0034    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  5  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 10 19  1
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 20 25  1
M  END
> <Name>
Molecule5234

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5301

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
657

> <KregionPAH_Count>
0

> <Molecular_Weight>
362.39974

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5235
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 N   0  0  0
   -6.4954    0.7438    0.0000 C   0  0  0
   -7.7969    1.4897    0.0000 C   0  0  0
   -9.0936    0.7355    0.0000 C   0  0  0
   -9.0888   -0.7645    0.0000 C   0  0  0
   -7.7874   -1.5103    0.0000 C   0  0  0
   -6.4907   -0.7562    0.0000 N   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  4  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
M  END
> <Name>
Molecule5235

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5302

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1532

> <KregionPAH_Count>
0

> <Molecular_Weight>
233.26794

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5236
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -6.4995    4.9432    0.0000 Cl  0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 12 14  2
  8 14  1
  5 15  1
 15 16  2
  2 16  1
M  END
> <Name>
Molecule5236

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5303

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1762

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.70478

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5237
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.5984   -2.7004    0.0000 C   0  0  0
    2.5988   -1.5004    0.0000 S   0  0  0
    3.6384   -0.9011    0.0000 O   0  0  0
    3.6377   -2.1009    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  2
  5 11  1
M  END
> <Name>
Molecule5237

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5304

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3472

> <KregionPAH_Count>
0

> <Molecular_Weight>
190.64728

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5239
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  3
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  3
    4.9336   -3.1588    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    5.1895   -7.5109    0.0000 C   0  0  0
    6.4885   -8.2610    0.0000 C   0  0  0
    7.7875   -7.5110    0.0000 C   0  0  0
    8.8268   -8.1110    0.0000 O   0  0  0
    7.7876   -6.0110    0.0000 C   0  0  0
    8.8268   -5.4110    0.0000 O   0  0  0
    6.4885   -5.2610    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  1
  9 11  2
  4 11  1
  2 12  1
 12 13  1
 12 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 18 20  1
 20 21  1
 20 22  2
 15 22  1
M  END
> <Name>
Molecule5239

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5306

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
45

> <KregionPAH_Count>
0

> <Molecular_Weight>
302.36488

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5241
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394   -0.5997    0.0000 N   0  0  0
  1  2  2
  2  3  1
  3  4  3
M  END
> <Name>
Molecule5241

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5308

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4156

> <KregionPAH_Count>
0

> <Molecular_Weight>
53.06262

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5243
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    6.1003   -4.6309    0.0000 O   0  0  0
    5.0501   -5.2115    0.0000 C   0  0  0
    3.7662   -4.4393    0.0000 C   0  0  3
    3.6393   -2.9446    0.0000 O   0  0  0
    2.1852   -2.6281    0.0000 C   0  0  3
    1.4028   -3.8873    0.0000 C   0  0  3
    0.2065   -3.9814    0.0000 O   0  0  0
    2.3840   -5.0218    0.0000 C   0  0  3
    2.1111   -6.1904    0.0000 O   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -0.9971    3.0138    0.0000 N   0  0  0
   -2.0337    3.6184    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  6  8  1
  3  8  1
  8  9  1
  5 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 14 17  2
 17 18  1
 18 19  2
 19 20  1
 10 20  1
 13 20  2
M  END
> <Name>
Molecule5243

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5310

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4244

> <KregionPAH_Count>
0

> <Molecular_Weight>
283.24071

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5244
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    4.9372   -1.3609    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  9 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
M  END
> <Name>
Molecule5244

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5311

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1877

> <KregionPAH_Count>
0

> <Molecular_Weight>
253.34216

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5245
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.5213  -10.3678    0.0000 C   0  0  0
    6.4833   -9.7656    0.0000 C   0  0  0
    6.4855   -8.2648    0.0000 O   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.6387    0.8962    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 14 17  1
 17 18  2
 11 18  1
M  END
> <Name>
Molecule5245

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5312

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1514

> <KregionPAH_Count>
0

> <Molecular_Weight>
250.29031

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5249
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -6.2352    0.9050    0.0000 O   0  5  0
   -5.1950    1.5032    0.0000 N   0  3  0
   -5.1933    2.7032    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
 15 16  1
  7 16  1
 16 17  2
  4 17  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule5249

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5316

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
137

> <KregionPAH_Count>
0

> <Molecular_Weight>
225.20288

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5250
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
   -2.6003   -1.4978    0.0000 N   0  3  0
   -3.6387   -0.8963    0.0000 O   0  0  0
   -2.6024   -2.6978    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  6  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule5250

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5317

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2401

> <KregionPAH_Count>
0

> <Molecular_Weight>
153.13868

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5252
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.8218   -2.1229    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  3
    1.1385   -3.3418    0.0000 I   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  3
   -2.6394    0.8543    0.0000 C   0  0  0
   -3.5300    0.0501    0.0000 O   0  0  0
   -0.7500   -1.0323    0.0000 O   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  7 10  1
  4 10  1
M  END
> <Name>
Molecule5252

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5319

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
47

> <KregionPAH_Count>
0

> <Molecular_Weight>
258.05421

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5253
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -2.5030   -2.5190    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -2.5030    2.7388    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -5.0029    1.5722    0.0000 N   0  3  0
   -6.0412    0.9705    0.0000 O   0  0  0
   -5.0053    2.7722    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  1
  2 15  1
  7 15  2
  4 16  1
 16 17  2
 16 18  1
M  CHG  2  16   1  18  -1
M  END
> <Name>
Molecule5253

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5320

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1818

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.25728

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5255
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
    9.0999    1.9500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.4393    0.5997    0.0000 C   0  0  0
   10.3999   -1.2000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 10 12  1
M  END
> <Name>
Molecule5255

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5322

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1564

> <KregionPAH_Count>
0

> <Molecular_Weight>
170.24872

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5258
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Br  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
M  END
> <Name>
Molecule5258

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5325

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2947

> <KregionPAH_Count>
0

> <Molecular_Weight>
172.02253

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5261
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
    2.0523   -3.3655    0.0000 N   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
 11 12  1
 12 13  2
  4 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  2 19  1
 14 19  1
M  END
> <Name>
Molecule5261

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5328

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2510

> <KregionPAH_Count>
0

> <Molecular_Weight>
243.30252

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5264
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
M  END
> <Name>
Molecule5264

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5331

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3340

> <KregionPAH_Count>
0

> <Molecular_Weight>
93.12648

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5267
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.0907   -2.3426    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    3.7889    0.0269    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 N   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
   -3.6168   -1.4950    0.0000 C   0  0  0
   -3.6203   -2.9951    0.0000 C   0  0  0
   -4.9210   -3.7422    0.0000 C   0  0  0
   -6.2184   -2.9893    0.0000 C   0  0  0
   -6.2150   -1.4893    0.0000 C   0  0  0
   -4.9143   -0.7422    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
  9 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
M  END
> <Name>
Molecule5267

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5334

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
198

> <KregionPAH_Count>
0

> <Molecular_Weight>
224.26118

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5268
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -6.0764    0.9629    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 N   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
  7 16  1
 16 17  2
 17 18  1
  5 18  1
 18 19  2
  2 19  1
M  END
> <Name>
Molecule5268

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5335

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3023

> <KregionPAH_Count>
0

> <Molecular_Weight>
243.30252

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5270
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
M  END
> <Name>
Molecule5270

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5337

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
574

> <KregionPAH_Count>
0

> <Molecular_Weight>
132.15922

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5272
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
M  END
> <Name>
Molecule5272

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5339

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
263

> <KregionPAH_Count>
0

> <Molecular_Weight>
134.1751

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5273
  MOLSOFT 08121118112D

  6  6  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  2  6  1
M  END
> <Name>
Molecule5273

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5340

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1269

> <KregionPAH_Count>
0

> <Molecular_Weight>
86.08923

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5274
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -4.4571    0.6166    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -2.1367    1.8928    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
  5 14  1
 14 15  2
  2 15  1
 15 16  1
M  END
> <Name>
Molecule5274

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5341

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3186

> <KregionPAH_Count>
1

> <Molecular_Weight>
206.28236

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5277
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 N   0  3  0
    3.6394    0.5997    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
M  CHG  2   3   1   5  -1
M  END
> <Name>
Molecule5277

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5344

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4292

> <KregionPAH_Count>
0

> <Molecular_Weight>
76.05466

> <N_nitro_Count>
1

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5280
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0031    3.0008    0.0000 C   0  0  0
    1.0432    3.5994    0.0000 O   0  0  0
   -1.0351    3.6026    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988   -1.5004    0.0000 S   0  0  0
   -3.6384   -0.9011    0.0000 O   0  0  0
   -2.5984   -2.7004    0.0000 O   0  0  0
   -3.6377   -2.1009    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  4  8  2
  8  9  1
  8 10  1
 10 11  2
  2 11  1
 10 12  1
 12 13  2
 12 14  2
 12 15  1
M  END
> <Name>
Molecule5280

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5347

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
867

> <KregionPAH_Count>
0

> <Molecular_Weight>
233.19857

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5281
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.5984   -2.7004    0.0000 C   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    1.5595   -2.1002    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8990   -0.7508    0.0000 C   0  0  0
    5.1976   -1.5016    0.0000 C   0  0  0
    6.4971   -0.7525    0.0000 C   0  0  0
    6.4980    0.7475    0.0000 C   0  0  0
    7.5377    1.3469    0.0000 O   0  0  0
    5.1995    1.4984    0.0000 C   0  0  0
    3.9000    0.7492    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
  2 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 11 17  1
M  END
> <Name>
Molecule5281

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5348

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3830

> <KregionPAH_Count>
0

> <Molecular_Weight>
228.28633

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5282
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.8574   -1.6113    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    1.4975   -3.0485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -1.0666   -3.0480    0.0000 N   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 N   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  8 13  1
 13 14  2
 14 15  1
  5 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  2 21  1
 16 21  1
M  END
> <Name>
Molecule5282

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5349

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
473

> <KregionPAH_Count>
0

> <Molecular_Weight>
272.34374

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5284
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 Cl  0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 S   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
M  END
> <Name>
Molecule5284

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5351

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1165

> <KregionPAH_Count>
0

> <Molecular_Weight>
186.70164

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5285
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  0  0
   -2.5955   -2.7031    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  1
  8  9  1
  7 10  2
  2 10  1
M  END
> <Name>
Molecule5285

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5352

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3133

> <KregionPAH_Count>
0

> <Molecular_Weight>
137.17904

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5287
  MOLSOFT 08121118112D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.9755   13.9324    0.0000 C   0  0  0
    3.9721   12.7324    0.0000 C   0  0  0
    2.6706   11.9849    0.0000 N   0  0  0
    1.3743   12.7412    0.0000 C   0  0  0
    1.3803   14.2421    0.0000 C   0  0  0
    0.3438   14.8468    0.0000 Cl  0  0  0
    2.6647   10.4841    0.0000 C   0  0  0
    3.9592    9.7263    0.0000 C   0  0  0
    3.9502    8.2263    0.0000 C   0  0  0
    2.6467    7.4840    0.0000 C   0  0  0
    2.6346    5.9832    0.0000 C   0  0  0
    1.3293    5.2425    0.0000 C   0  0  0
    1.3173    3.7417    0.0000 C   0  0  0
    0.0120    3.0009    0.0000 N   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    1.3522    8.2419    0.0000 C   0  0  0
    1.3612    9.7419    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  3  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 16 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 15 28  1
 23 28  1
 10 29  1
 29 30  2
  7 30  1
M  END
> <Name>
Molecule5287

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5354

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2721

> <KregionPAH_Count>
0

> <Molecular_Weight>
417.97362

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5288
  MOLSOFT 08121118112D

  6  6  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  1  6  1
M  END
> <Name>
Molecule5288

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5355

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3037

> <KregionPAH_Count>
0

> <Molecular_Weight>
87.12036

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5289
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.5563    9.4552    0.0000 C   0  0  0
   -2.5634    8.2553    0.0000 C   0  0  0
   -3.8669    7.5130    0.0000 C   0  0  0
   -3.8757    6.0130    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -1.2777    5.9976    0.0000 C   0  0  0
   -1.2688    7.4976    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 10 20  1
 15 20  1
M  END
> <Name>
Molecule5289

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5356

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
708

> <KregionPAH_Count>
0

> <Molecular_Weight>
262.30586

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5291
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -3.6235    4.3591    0.0000 S   0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  2
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  4 13  1
  8 13  1
M  END
> <Name>
Molecule5291

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5358

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1347

> <KregionPAH_Count>
0

> <Molecular_Weight>
185.24498

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5293
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    6.9331    0.3103    0.0000 O   0  0  0
    5.7333    0.3344    0.0000 C   0  0  0
    4.9569   -0.9436    0.0000 C   0  0  0
    3.4400   -0.9078    0.0000 C   0  0  0
    2.4367   -2.0305    0.0000 C   0  0  0
    1.0750   -1.4214    0.0000 C   0  0  3
    1.0770   -2.6214    0.0000 O   0  0  0
   -0.2747   -2.0305    0.0000 C   0  0  0
   -1.4930   -1.1228    0.0000 O   0  0  0
   -1.3258    0.3344    0.0000 C   0  0  0
   -2.5203    1.2542    0.0000 C   0  0  0
   -3.6250    0.7856    0.0000 O   0  0  0
   -2.3530    2.7353    0.0000 C   0  0  0
   -3.3206    3.4451    0.0000 O   0  0  0
   -0.9794    3.3444    0.0000 C   0  0  0
    0.2031    2.4367    0.0000 C   0  0  0
    0.0358    0.9436    0.0000 C   0  0  0
    1.2542    0.0597    0.0000 C   0  0  3
    2.7114    0.3822    0.0000 C   0  0  0
    3.4758    1.6961    0.0000 C   0  0  0
    4.9928    1.6722    0.0000 C   0  0  0
    5.6102    2.7012    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  1
 13 15  2
 15 16  1
 16 17  2
 10 17  1
 18 17  1
  6 18  1
 18 19  1
  4 19  2
 19 20  1
 20 21  2
  2 21  1
 21 22  1
M  END
> <Name>
Molecule5293

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5360

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4103

> <KregionPAH_Count>
0

> <Molecular_Weight>
302.27875

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5294
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    2.4102   -3.7558    0.0000 C   0  0  0
    3.8161   -4.0973    0.0000 C   0  0  0
    4.8605   -3.0529    0.0000 C   0  0  0
    4.4588   -1.6068    0.0000 C   0  0  0
    5.5434   -0.4619    0.0000 C   0  0  0
    5.1015    0.9440    0.0000 C   0  0  0
    6.1861    2.0486    0.0000 C   0  0  0
    7.6322    1.6871    0.0000 C   0  0  0
    8.6766    2.7918    0.0000 C   0  0  0
    8.2749    4.1977    0.0000 C   0  0  0
    6.8288    4.5592    0.0000 C   0  0  0
    5.7442    3.4947    0.0000 C   0  0  0
    4.3383    3.8563    0.0000 C   0  0  0
    3.9366    5.3024    0.0000 C   0  0  0
    2.4905    5.7041    0.0000 C   0  0  0
    1.4059    4.5994    0.0000 C   0  0  0
    1.8478    3.1332    0.0000 C   0  0  0
    3.2939    2.7516    0.0000 C   0  0  0
    3.6956    1.3256    0.0000 C   0  0  0
    2.6512    0.2410    0.0000 C   0  0  0
    3.0529   -1.2453    0.0000 C   0  0  0
    2.0085   -2.2897    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 18 19  1
  6 19  1
 19 20  2
 20 21  1
  4 21  1
 21 22  2
  1 22  1
M  END
> <Name>
Molecule5294

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5361

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1213

> <KregionPAH_Count>
0

> <Molecular_Weight>
278.34655

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5297
  MOLSOFT 08121118112D

 17 16  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 C   0  0  0
    5.4608    1.3502    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   10.3999   -1.2000    0.0000 O   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.7393    0.1503    0.0000 C   0  0  0
   11.6999    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  1
  8 10  1
  8 11  1
 11 12  1
 12 13  1
 13 14  2
 13 15  1
 15 16  2
 15 17  1
M  END
> <Name>
Molecule5297

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5364

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1032

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.2955

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5298
  MOLSOFT 08121118112D

 43 47  0  0  0  0  0  0  0  0999 V2000
   -0.2894    3.4268    0.0000 C   0  0  0
   -0.2025    4.6237    0.0000 C   0  0  0
   -1.1958    5.2970    0.0000 O   0  0  0
    1.1484    5.2776    0.0000 O   0  0  0
    2.3906    4.4354    0.0000 C   0  0  3
    3.7417    5.0871    0.0000 C   0  0  3
    3.8307    6.2838    0.0000 O   0  0  0
    4.9816    4.2428    0.0000 C   0  0  3
    6.3347    4.8921    0.0000 O   0  0  0
    7.5741    4.0456    0.0000 C   0  0  0
    7.4830    2.8491    0.0000 O   0  0  0
    8.9272    4.6948    0.0000 C   0  0  0
   10.1666    3.8484    0.0000 C   0  0  0
   11.5197    4.4976    0.0000 C   0  0  0
   12.7596    3.6534    0.0000 C   0  0  0
   14.1107    4.3050    0.0000 C   0  0  0
   14.2219    5.8009    0.0000 C   0  0  0
   15.3028    6.3222    0.0000 O   0  0  0
   12.9821    6.6451    0.0000 C   0  0  0
   11.6310    5.9935    0.0000 C   0  0  0
    4.8704    2.7470    0.0000 C   0  0  3
    6.1092    1.8997    0.0000 C   0  0  0
    6.0186    0.7031    0.0000 O   0  0  0
    3.5193    2.0953    0.0000 O   0  0  0
    2.2794    2.9396    0.0000 C   0  0  3
    0.9294    2.2838    0.0000 O   0  0  0
    0.8200    0.7900    0.0000 C   0  0  3
    2.2900    1.2500    0.0000 C   0  0  0
    3.1800    0.0000    0.0000 C   0  0  0
    3.7561   -1.0527    0.0000 C   0  0  0
    3.7724    1.0436    0.0000 C   0  0  0
    2.2900   -1.2100    0.0000 C   0  0  0
    2.6637   -2.3503    0.0000 O   0  0  0
    0.8200   -0.7500    0.0000 C   0  0  3
   -0.5100   -1.5200    0.0000 C   0  0  3
   -1.5666   -2.0889    0.0000 C   0  0  0
    0.5388   -2.1032    0.0000 O   0  0  0
   -1.8500   -0.7200    0.0000 C   0  0  0
   -2.8300   -1.9100    0.0000 C   0  0  0
   -3.3600   -0.4800    0.0000 C   0  0  0
   -1.8500    0.7900    0.0000 C   0  0  0
   -0.5100    1.5500    0.0000 C   0  0  0
   -2.8869    1.3940    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  6  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  2
 14 20  1
  8 21  1
 21 22  1
 22 23  1
 21 24  1
 25 24  1
  5 25  1
 25 26  1
 27 26  1
 27 28  1
 28 29  1
 29 30  1
 29 31  1
 29 32  1
 32 33  2
 34 32  1
 27 34  1
 34 35  1
 35 36  1
 35 37  1
 35 38  1
 38 39  1
 39 40  1
 38 40  1
 38 41  1
 41 42  2
 27 42  1
 41 43  1
M  END
> <Name>
Molecule5298

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5365

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
507

> <KregionPAH_Count>
0

> <Molecular_Weight>
600.6534

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5299
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.8568    2.8494    0.0000 C   0  0  0
    3.8969    2.2508    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  5  7  1
  3  8  1
  8  9  2
  8 10  1
 10 11  2
 10 12  1
M  END
> <Name>
Molecule5299

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5366

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3292

> <KregionPAH_Count>
0

> <Molecular_Weight>
170.1626

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5301
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
M  END
> <Name>
Molecule5301

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5368

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
494

> <KregionPAH_Count>
0

> <Molecular_Weight>
130.22791

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5303
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -4.9506    0.8952    0.0000 C   0  0  0
   -3.9122    1.4966    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2928    2.6973    0.0000 C   0  0  0
    3.8926    1.4990    0.0000 C   0  0  0
    3.8951    2.9990    0.0000 C   0  0  0
    5.1953    3.7469    0.0000 C   0  0  0
    6.4931    2.9949    0.0000 C   0  0  0
    6.4907    1.4949    0.0000 C   0  0  0
    5.1905    0.7469    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
  3 12  2
 12 13  1
  9 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
M  END
> <Name>
Molecule5303

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
1

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5370

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3835

> <KregionPAH_Count>
0

> <Molecular_Weight>
249.3104

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5304
  MOLSOFT 08121118112D

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 P   0  0  0
   10.3999   -1.2000    0.0000 O   0  0  0
   11.6999    0.7500    0.0000 O   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 O   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.5393    0.1503    0.0000 C   0  0  0
    9.0760   -0.7669    0.0000 O   0  0  0
    9.0772   -2.2677    0.0000 C   0  0  0
    7.7786   -3.0200    0.0000 C   0  0  0
    7.7798   -4.5208    0.0000 O   0  0  0
    6.4811   -5.2731    0.0000 C   0  0  0
    6.4824   -6.7739    0.0000 C   0  0  0
    5.1837   -7.5262    0.0000 C   0  0  0
    5.1847   -8.7262    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
  9 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  1
 23 24  1
 24 25  1
 25 26  1
M  END
> <Name>
Molecule5304

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5371

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1172

> <KregionPAH_Count>
0

> <Molecular_Weight>
398.47182

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5306
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    4.1650    0.0225    0.0000 C   0  0  0
    3.1442    0.6533    0.0000 N   0  0  0
    3.1442    2.1642    0.0000 C   0  0  0
    1.8375    2.9400    0.0000 C   0  0  0
    0.5308    2.1642    0.0000 C   0  0  0
   -0.7554    2.9400    0.0000 C   0  0  0
   -2.0621    2.1642    0.0000 C   0  0  0
   -3.5117    2.6133    0.0000 O   0  0  0
   -4.3079    1.4700    0.0000 C   0  0  0
   -3.5117    0.2042    0.0000 O   0  0  0
   -2.0621    0.6533    0.0000 C   0  0  0
   -0.7554    0.0000    0.0000 C   0  0  0
   -0.7554   -1.5721    0.0000 C   0  0  0
   -2.0621   -2.3275    0.0000 C   0  0  0
   -2.0621   -3.8179    0.0000 C   0  0  0
   -0.7554   -4.5938    0.0000 C   0  0  0
    0.5308   -3.8179    0.0000 C   0  0  0
    0.5308   -2.3275    0.0000 C   0  0  0
    1.8375   -1.5721    0.0000 C   0  0  3
    2.8769   -2.1718    0.0000 O   0  0  0
    1.8375    0.0000    0.0000 C   0  0  3
    0.5308    0.6533    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
  7 11  2
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 19 18  1
 19 20  1
 19 21  1
 21  2  1
 21 22  1
  5 22  1
 12 22  2
M  END
> <Name>
Molecule5306

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5373

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2670

> <KregionPAH_Count>
0

> <Molecular_Weight>
295.33247

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5307
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.3394    0.1503    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
M  END
> <Name>
Molecule5307

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5374

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1615

> <KregionPAH_Count>
0

> <Molecular_Weight>
56.10632

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5309
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  5  8  1
  8  9  2
  2  9  1
M  END
> <Name>
Molecule5309

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5376

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1374

> <KregionPAH_Count>
0

> <Molecular_Weight>
140.567

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5310
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    5.1877   -7.2109    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 11 14  1
 14 15  2
 14 16  1
M  CHG  2  14   1  16  -1
M  END
> <Name>
Molecule5310

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5377

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2423

> <KregionPAH_Count>
0

> <Molecular_Weight>
223.22521

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5312
  MOLSOFT 08121118112D

 29 34  0  0  0  0  0  0  0  0999 V2000
   15.1635   -0.4899    0.0000 C   0  0  0
   14.1300    0.1200    0.0000 C   0  0  3
   14.1300    1.6600    0.0000 C   0  0  0
   12.7900    2.4100    0.0000 C   0  0  0
   11.4500    1.6600    0.0000 C   0  0  3
    9.9900    2.1400    0.0000 C   0  0  3
    9.6291    3.2844    0.0000 C   0  0  0
    9.0700    0.9100    0.0000 C   0  0  3
    9.9900   -0.3700    0.0000 C   0  0  3
    9.0700   -1.5600    0.0000 C   0  0  0
    7.6000   -1.0800    0.0000 C   0  0  3
    6.2800   -1.8700    0.0000 C   0  0  3
    6.2800   -3.4100    0.0000 C   0  0  0
    4.9400   -4.1900    0.0000 C   0  0  0
    3.5900   -3.4100    0.0000 C   0  0  0
    2.2500   -4.1900    0.0000 C   0  0  0
    0.9100   -3.4100    0.0000 C   0  0  3
   -0.1303   -4.0082    0.0000 O   0  0  0
    0.9100   -1.8700    0.0000 C   0  0  0
    2.2500   -1.0800    0.0000 C   0  0  0
    3.5900   -1.8700    0.0000 C   0  0  3
    3.5919   -0.6700    0.0000 C   0  0  0
    4.9400   -1.0800    0.0000 C   0  0  3
    4.9400    0.4100    0.0000 C   0  0  0
    6.2800    1.1800    0.0000 C   0  0  0
    7.6000    0.4100    0.0000 C   0  0  3
    7.7199    1.6040    0.0000 C   0  0  0
   11.4500    0.1200    0.0000 N   0  0  0
   12.7900   -0.6200    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  6  8  1
  8  9  1
  9 10  1
 11 10  1
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 17 16  1
 17 18  1
 17 19  1
 19 20  1
 21 20  1
 21 15  1
 21 22  1
 21 23  1
 12 23  1
 23 24  1
 24 25  1
 26 25  1
  8 26  1
 11 26  1
 26 27  1
  9 28  1
  5 28  1
 28 29  1
  2 29  1
M  END
> <Name>
Molecule5312

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5379

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4145

> <KregionPAH_Count>
0

> <Molecular_Weight>
397.63641

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
2

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5314
  MOLSOFT 08121118112D

 26 31  0  0  0  0  0  0  0  0999 V2000
    4.8189    4.4306    0.0000 O   0  0  0
    3.7800    3.8300    0.0000 C   0  0  3
    2.4600    4.5900    0.0000 C   0  0  0
    1.1900    3.7700    0.0000 C   0  0  0
    1.1900    2.2500    0.0000 C   0  0  0
    2.4400    1.5500    0.0000 C   0  0  0
    2.4400    0.1200    0.0000 C   0  0  0
    1.1900   -0.5700    0.0000 C   0  0  0
    1.2100   -2.1100    0.0000 C   0  0  0
    2.5200   -2.8700    0.0000 C   0  0  0
    2.5200   -4.3800    0.0000 C   0  0  0
    1.2100   -5.1500    0.0000 C   0  0  0
   -0.1000   -4.4000    0.0000 C   0  0  0
   -0.1000   -2.8900    0.0000 C   0  0  0
   -1.4100   -2.1300    0.0000 C   0  0  0
   -1.3900   -0.6000    0.0000 C   0  0  0
   -2.5400    0.1200    0.0000 C   0  0  0
   -3.8100   -0.5700    0.0000 C   0  0  0
   -5.0500    0.1200    0.0000 C   0  0  0
   -5.0500    1.5500    0.0000 C   0  0  0
   -3.8100    2.2500    0.0000 C   0  0  0
   -2.5400    1.5500    0.0000 C   0  0  0
    0.0000    1.5500    0.0000 C   0  0  0
    0.0000    0.1200    0.0000 C   0  0  0
    3.7800    2.2900    0.0000 C   0  0  3
    4.8135    1.6801    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
 22 23  1
  5 23  1
 23 24  2
  8 24  1
 16 24  1
 25  6  1
  2 25  1
 25 26  1
M  END
> <Name>
Molecule5314

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5381

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1437

> <KregionPAH_Count>
0

> <Molecular_Weight>
336.38264

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5321
  MOLSOFT 08121118112D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -1.6390   -2.8655    0.0000 C   0  0  0
   -0.4890   -3.2085    0.0000 C   0  0  0
   -0.2114   -4.3759    0.0000 O   0  0  0
    0.6012   -2.1770    0.0000 O   0  0  0
    0.2540   -0.7169    0.0000 C   0  0  0
    1.3500    0.3200    0.0000 C   0  0  3
    1.0700   -0.9100    0.0000 C   0  0  0
    2.0000   -1.7700    0.0000 C   0  0  0
    3.2200   -1.4000    0.0000 C   0  0  0
    3.5000   -0.1400    0.0000 C   0  0  0
    2.5700    0.6900    0.0000 C   0  0  3
    2.0400    1.8500    0.0000 O   0  0  0
    0.6700    2.3300    0.0000 C   0  0  3
   -0.7800    1.5300    0.0000 C   0  0  3
   -1.7201    2.2758    0.0000 O   0  0  0
   -1.2000    0.0300    0.0000 C   0  0  3
   -2.0839   -1.1721    0.0000 O   0  0  0
   -3.5757   -1.0078    0.0000 C   0  0  0
   -4.2864   -1.9746    0.0000 O   0  0  0
   -4.0579    0.0911    0.0000 C   0  0  0
    0.0500    0.8500    0.0000 C   0  0  3
   -0.5767   -0.1733    0.0000 C   0  0  0
    0.1400    3.7600    0.0000 C   0  0  3
   -0.8600    5.0100    0.0000 C   0  0  0
    0.7200    5.2700    0.0000 O   0  0  0
    4.1033   -2.2123    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  6  5  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 11 10  1
  6 11  1
 11 12  1
 13 12  1
 13 14  1
 14 15  1
 14 16  1
 16 17  1
 17 18  1
 18 19  2
 18 20  1
 16 21  1
  6 21  1
 21 22  1
 21 23  1
 13 23  1
 23 24  1
 24 25  1
 23 25  1
  9 26  1
M  END
> <Name>
Molecule5321

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5388

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4060

> <KregionPAH_Count>
0

> <Molecular_Weight>
366.40553

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5323
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -6.2404    5.8591    0.0000 C   0  0  0
   -5.2025    5.2568    0.0000 C   0  0  0
   -5.2049    3.7560    0.0000 O   0  0  0
   -3.9067    3.0027    0.0000 P   0  0  0
   -2.8664    3.6008    0.0000 S   0  0  0
   -3.9017    4.5327    0.0000 O   0  0  0
   -2.6000    5.2796    0.0000 C   0  0  0
   -2.5960    6.4796    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 Cl  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    3.6321    1.3486    0.0000 O   0  0  0
    1.2964    1.4973    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  2
 17 19  1
 19 20  1
 13 20  1
 20 21  2
 10 21  1
 14 22  1
M  END
> <Name>
Molecule5323

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5390

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1073

> <KregionPAH_Count>
0

> <Molecular_Weight>
362.7656

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5324
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  6  8  1
  8  9  2
  2  9  1
  9 10  1
M  END
> <Name>
Molecule5324

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5391

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
5

> <KregionPAH_Count>
0

> <Molecular_Weight>
215.89208

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5325
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -4.7428   -1.1993    0.0000 N   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  6  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  5 14  1
  9 14  1
M  END
> <Name>
Molecule5325

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5392

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2559

> <KregionPAH_Count>
0

> <Molecular_Weight>
182.2212

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5326
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.3050    3.4400    0.0000 C   0  0  0
    4.1948    2.6347    0.0000 C   0  0  0
    5.3472    2.9693    0.0000 C   0  0  0
    5.1654    1.5080    0.0000 S   0  0  0
    4.4028    0.2427    0.0000 C   0  0  3
    4.0387   -1.2480    0.0000 C   0  0  3
    4.8152   -2.5250    0.0000 N   0  0  0
    4.0953   -3.8419    0.0000 C   0  0  0
    2.8956   -3.8695    0.0000 O   0  0  0
    4.8750   -5.1243    0.0000 C   0  0  3
    6.0747   -5.0967    0.0000 N   0  0  0
    4.1551   -6.4412    0.0000 C   0  0  0
    4.9325   -7.7240    0.0000 C   0  0  0
    4.2103   -9.0387    0.0000 C   0  0  0
    2.7106   -9.0706    0.0000 C   0  0  0
    1.9332   -7.7878    0.0000 C   0  0  0
    2.6554   -6.4731    0.0000 C   0  0  0
    2.5654   -0.9014    0.0000 C   0  0  0
    1.5390   -1.5231    0.0000 O   0  0  0
    2.9467    0.5893    0.0000 N   0  0  0
    2.8254    2.0454    0.0000 C   0  0  3
    1.5357    2.8086    0.0000 C   0  0  0
    0.4897    2.2203    0.0000 O   0  0  0
    1.5488    4.0085    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
 10  8  1
 10 11  1
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
  6 18  1
 18 19  2
 18 20  1
  5 20  1
 21 20  1
 21  2  1
 21 22  1
 22 23  2
 22 24  1
M  END
> <Name>
Molecule5326

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5393

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2841

> <KregionPAH_Count>
0

> <Molecular_Weight>
349.40476

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5327
  MOLSOFT 08121118112D

 25 29  0  0  0  0  0  0  0  0999 V2000
    8.1731    1.7693    0.0000 O   0  5  0
    7.6558    0.6865    0.0000 N   0  3  0
    8.3351   -0.3027    0.0000 O   0  0  0
    6.1600    0.5700    0.0000 C   0  0  0
    5.2600    1.8400    0.0000 C   0  0  0
    3.7100    1.6900    0.0000 C   0  0  0
    3.0600    0.2800    0.0000 C   0  0  0
    3.9700   -0.9400    0.0000 C   0  0  0
    3.3300   -2.3500    0.0000 C   0  0  0
    1.7800   -2.5000    0.0000 C   0  0  0
    0.8800   -1.2400    0.0000 C   0  0  0
   -0.6300   -1.3900    0.0000 C   0  0  0
   -1.5200   -0.1300    0.0000 C   0  0  0
   -0.8800    1.2400    0.0000 C   0  0  0
   -1.7800    2.5000    0.0000 C   0  0  0
   -3.3300    2.3500    0.0000 C   0  0  0
   -3.9700    0.9400    0.0000 C   0  0  0
   -5.5100    0.8000    0.0000 C   0  0  0
   -6.1600   -0.5700    0.0000 C   0  0  0
   -5.2600   -1.8400    0.0000 C   0  0  0
   -3.7100   -1.6900    0.0000 C   0  0  0
   -3.0600   -0.2800    0.0000 C   0  0  0
    0.6300    1.3900    0.0000 C   0  0  0
    1.5200    0.1300    0.0000 C   0  0  0
    5.5100   -0.8000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 13 22  1
 17 22  1
 14 23  1
 23 24  2
  7 24  1
 11 24  1
  8 25  2
  4 25  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule5327

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5394

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3869

> <KregionPAH_Count>
2

> <Molecular_Weight>
323.34411

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
3

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5329
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -2.3272    3.6028    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.9122   -1.4966    0.0000 C   0  0  0
   -4.9506   -0.8952    0.0000 O   0  0  0
   -3.9141   -2.6966    0.0000 O   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 F   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    3.8926    1.4990    0.0000 N   0  0  0
    3.8951    2.9990    0.0000 C   0  0  0
    5.1953    3.7469    0.0000 C   0  0  0
    6.4931    2.9949    0.0000 N   0  0  0
    6.4907    1.4949    0.0000 C   0  0  0
    5.1905    0.7469    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  6  8  1
  5  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  1
 13 15  2
 15 16  1
 16 17  2
  3 17  1
 11 17  1
 15 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  1
 18 23  1
M  END
> <Name>
Molecule5329

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5396

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3381

> <KregionPAH_Count>
0

> <Molecular_Weight>
320.31888

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5331
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -0.7400   -2.8400    0.0000 C   0  0  0
   -0.7400   -1.6400    0.0000 C   0  0  0
   -1.0900   -0.4400    0.0000 C   0  0  0
   -1.0900    0.4300    0.0000 C   0  0  0
   -0.7400    1.7500    0.0000 C   0  0  0
   -2.2200    0.9000    0.0000 C   0  0  0
   -2.2200   -0.7900    0.0000 C   0  0  0
    0.7200    0.9000    0.0000 C   0  0  0
    1.9173    0.9810    0.0000 C   0  0  0
    0.1912    1.9772    0.0000 C   0  0  0
    0.7200   -0.7900    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  2  7  1
  5  8  1
  8  9  1
  8 10  1
  8 11  1
  2 11  1
M  END
> <Name>
Molecule5331

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5398

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4086

> <KregionPAH_Count>
0

> <Molecular_Weight>
154.24932

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5334
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.1470   -3.3397    0.0000 O   0  5  0
    1.6332   -2.2426    0.0000 N   0  3  0
    2.8264   -2.1154    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0031    2.7742    0.0000 C   0  0  0
   -1.0351    3.3760    0.0000 O   0  0  0
    1.3039    3.5228    0.0000 C   0  0  0
    1.3064    4.7228    0.0000 Br  0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -2.3548    0.7651    0.0000 Cl  0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  1
  6 11  2
 11 12  1
 11 13  1
  4 13  2
 13 14  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule5334

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5401

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2279

> <KregionPAH_Count>
0

> <Molecular_Weight>
302.89437

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5335
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -2.1367    1.8928    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -4.4670   -2.1497    0.0000 O   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 O   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    2.7896   -2.1497    0.0000 O   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    4.0907    0.0732    0.0000 O   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    1.7466    4.1537    0.0000 O   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  2
 11 18  1
 18 19  1
  2 19  1
  7 19  2
M  END
> <Name>
Molecule5335

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5402

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1215

> <KregionPAH_Count>
0

> <Molecular_Weight>
258.22619

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5337
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 F   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 F   0  0  0
    0.2609    1.3502    0.0000 F   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 F   0  0  0
    3.6391   -0.6002    0.0000 F   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Cl  0  0  0
    3.9000    1.9500    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  5  7  1
  5  8  1
  8  9  1
  8 10  1
M  END
> <Name>
Molecule5337

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5404

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
854

> <KregionPAH_Count>
0

> <Molecular_Weight>
202.93805

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5338
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
   11.0482   -5.2084    0.0000 C   0  0  0
    9.8788   -4.9390    0.0000 C   0  0  0
    8.8563   -6.0365    0.0000 C   0  0  0
    7.3946   -5.6997    0.0000 C   0  0  0
    6.9554   -4.2655    0.0000 C   0  0  0
    7.9779   -3.1680    0.0000 C   0  0  0
    9.4396   -3.5047    0.0000 C   0  0  0
    5.4929   -3.9285    0.0000 S   0  0  0
    4.6751   -4.8068    0.0000 O   0  0  0
    4.3234   -3.6597    0.0000 O   0  0  0
    5.0525   -2.4938    0.0000 N   0  0  0
    3.5900   -2.1568    0.0000 C   0  0  0
    2.7723   -3.0350    0.0000 O   0  0  0
    3.1497   -0.7220    0.0000 N   0  0  0
    1.6852   -0.3846    0.0000 N   0  0  0
    1.3514    1.0778    0.0000 C   0  0  0
    0.0000    1.7286    0.0000 C   0  0  0
   -1.3515    1.0777    0.0000 C   0  0  0
   -1.6852   -0.3847    0.0000 C   0  0  0
   -0.7500   -1.5574    0.0000 C   0  0  0
    0.7500   -1.5574    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  8 10  2
  8 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 15 21  1
M  END
> <Name>
Molecule5338

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
365

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5405

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
311.39983

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5339
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -2.5978    2.7002    0.0000 N   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 N   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
 12 13  1
 13 14  2
  8 14  1
 14 15  1
 15 16  2
  2 16  1
  6 16  1
M  END
> <Name>
Molecule5339

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5406

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1359

> <KregionPAH_Count>
0

> <Molecular_Weight>
210.2346

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5340
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 C   0  0  0
   -2.5951    3.0039    0.0000 N   0  0  0
   -3.8933    3.7570    0.0000 C   0  0  0
   -4.9336    3.1588    0.0000 O   0  0  0
   -3.8912    5.2578    0.0000 N   0  0  0
   -5.1894    6.0109    0.0000 C   0  0  0
   -5.1873    7.5117    0.0000 C   0  0  0
   -6.2253    8.1138    0.0000 Cl  0  0  0
   -2.5917    6.0086    0.0000 N   0  0  0
   -2.5913    7.2086    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  1
 12 13  1
 10 14  1
 14 15  2
  5 16  1
 16 17  1
 16 18  2
  2 18  1
M  END
> <Name>
Molecule5340

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5407

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3094

> <KregionPAH_Count>
0

> <Molecular_Weight>
272.69152

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5341
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -6.1357    0.4841    0.0000 C   0  0  0
   -5.7998    1.6362    0.0000 C   0  0  0
   -6.6298    2.5028    0.0000 O   0  0  0
   -4.3418    1.9923    0.0000 N   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  5 18  1
 18 19  1
  8 19  1
 19 20  2
 11 20  1
 15 20  1
M  END
> <Name>
Molecule5341

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5408

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1893

> <KregionPAH_Count>
1

> <Molecular_Weight>
259.30192

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5342
  MOLSOFT 08121118112D

 10 12  0  0  0  0  0  0  0  0999 V2000
    2.0672   -0.9285    0.0000 C   0  0  0
    3.0482    0.3854    0.0000 C   0  0  0
    2.0672    1.7168    0.0000 C   0  0  0
    0.5431    1.2263    0.0000 C   0  0  3
   -0.9986    1.7168    0.0000 C   0  0  3
   -1.9621    0.3854    0.0000 C   0  0  0
   -0.9986   -0.9285    0.0000 C   0  0  3
   -0.1752    0.0000    0.0000 C   0  0  0
   -0.1752    1.0336    0.0000 C   0  0  0
    0.5431   -0.4029    0.0000 C   0  0  3
  1  2  1
  2  3  2
  4  3  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  8  9  2
  5  9  1
  7 10  1
 10  1  1
  4 10  1
M  END
> <Name>
Molecule5342

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5409

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4143

> <KregionPAH_Count>
0

> <Molecular_Weight>
132.20228

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5345
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  4  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
M  END
> <Name>
Molecule5345

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5413

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2712

> <KregionPAH_Count>
0

> <Molecular_Weight>
182.2212

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5346
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
M  END
> <Name>
Molecule5346

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5414

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1838

> <KregionPAH_Count>
0

> <Molecular_Weight>
127.57154

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5348
  MOLSOFT 08121118112D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -2.8195   -1.5384    0.0000 C   0  0  0
   -2.4400   -0.4000    0.0000 C   0  0  3
   -3.3200    0.5600    0.0000 C   0  0  3
   -4.4935    0.3092    0.0000 O   0  0  0
   -2.9200    1.8100    0.0000 C   0  0  0
   -1.6300    2.0900    0.0000 C   0  0  0
   -0.7400    1.1100    0.0000 C   0  0  3
   -0.7400    2.3500    0.0000 O   0  0  0
   -2.5200    0.9000    0.0000 C   0  0  0
   -1.3922    0.4899    0.0000 O   0  0  0
    0.5600    1.1100    0.0000 C   0  0  3
    1.4500    2.1000    0.0000 C   0  0  0
    2.7500    1.8300    0.0000 C   0  0  0
    3.1500    0.5400    0.0000 C   0  0  3
    4.3147    0.2511    0.0000 O   0  0  0
    2.2500   -0.4200    0.0000 C   0  0  0
    0.9600   -0.1400    0.0000 C   0  0  3
    1.5300   -1.6400    0.0000 C   0  0  0
    3.6100   -0.9600    0.0000 C   0  0  0
    4.7714   -1.2620    0.0000 C   0  0  0
   -0.1100   -0.9000    0.0000 C   0  0  3
   -1.1400   -0.1300    0.0000 C   0  0  3
   -0.1539   -2.3865    0.0000 C   0  0  0
   -1.2100   -2.9563    0.0000 O   0  0  0
    0.8674   -3.0166    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  5  6  2
  7  6  1
  7  8  1
  8  9  1
  2  9  1
  9 10  2
  7 11  1
 11 12  1
 12 13  1
 14 13  1
 14 15  1
 14 16  1
 17 16  1
 11 17  1
 17 18  1
 18 19  1
 14 19  1
 19 20  2
 17 21  1
 21 22  1
  2 22  1
  7 22  1
 21 23  1
 23 24  2
 23 25  1
M  END
> <Name>
Molecule5348

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5416

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4142

> <KregionPAH_Count>
0

> <Molecular_Weight>
346.37438

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5349
  MOLSOFT 08121118112D

 35 39  0  0  0  0  0  0  0  0999 V2000
   -4.7047   -3.5152    0.0000 C   0  0  0
   -4.7184   -2.3153    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -4.7022    0.7916    0.0000 C   0  0  0
   -4.6544    2.2917    0.0000 C   0  0  3
   -3.3196    3.0026    0.0000 N   0  0  0
   -3.2766    4.4993    0.0000 C   0  0  0
   -4.5693    5.2853    0.0000 C   0  0  0
   -5.8867    4.5742    0.0000 C   0  0  0
   -7.1611    5.3598    0.0000 C   0  0  0
   -8.4785    4.6487    0.0000 C   0  0  0
   -9.7545    5.4387    0.0000 O   0  0  0
   -9.7184    6.6382    0.0000 C   0  0  0
   -8.5214    3.1520    0.0000 C   0  0  0
   -9.8408    2.4365    0.0000 O   0  0  0
   -9.8735    1.2369    0.0000 C   0  0  0
   -7.2470    2.3665    0.0000 C   0  0  0
   -5.9297    3.0776    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  3
   -0.8205   -1.5498    0.0000 N   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    4.3693    2.9269    0.0000 O   0  0  0
    5.4036    2.3184    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    1.7385    4.4541    0.0000 O   0  0  0
    0.6949    5.0465    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  6  5  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  1
 12 15  2
 15 16  1
 16 17  1
 15 18  1
 18 19  2
  6 19  1
 10 19  1
  4 20  1
 21 20  1
 21 22  1
 22 23  1
 23 24  1
 24 25  1
 25 26  2
 26 27  1
 27 28  1
 28 29  1
 27 30  2
 30 31  1
 31 32  1
 30 33  1
 33 34  2
 21 34  1
 25 34  1
 22 35  1
  3 35  1
M  END
> <Name>
Molecule5349

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5417

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4266

> <KregionPAH_Count>
0

> <Molecular_Weight>
478.62301

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5350
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -4.7428    1.4191    0.0000 Cl  0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 O   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
  5 13  1
 13 14  2
  2 14  1
M  END
> <Name>
Molecule5350

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5418

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3712

> <KregionPAH_Count>
0

> <Molecular_Weight>
202.63638

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5351
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    5.2024   -2.6932    0.0000 O   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    6.2387   -0.8917    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
  6 12  1
 12 13  1
M  END
> <Name>
Molecule5351

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5419

> <Kazius>
1

> <KaziusExpAmes>
0
0
0
0
0

> <KaziusIndex>
55
1506
2766
3045
3433

> <KregionPAH_Count>
0

> <Molecular_Weight>
221.03744

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5353
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.5213  -10.3678    0.0000 C   0  0  0
    6.4833   -9.7656    0.0000 C   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 13 16  1
 16 17  2
 16 18  1
M  END
> <Name>
Molecule5353

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5421

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1407

> <KregionPAH_Count>
0

> <Molecular_Weight>
250.33338

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5354
  MOLSOFT 08121118112D

  3  2  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.3394    0.1503    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
M  END
> <Name>
Molecule5354

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5422

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1197

> <KregionPAH_Count>
0

> <Molecular_Weight>
84.93258

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5356
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.3606   -2.8684    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.1812    2.6271    0.0000 C   0  0  0
    3.6500    2.9355    0.0000 C   0  0  0
    4.8244    3.1821    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  3
  5  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  3 14  1
  9 14  1
M  END
> <Name>
Molecule5356

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5424

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2178

> <KregionPAH_Count>
0

> <Molecular_Weight>
185.18208

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5357
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
    3.9000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  5  7  1
M  END
> <Name>
Molecule5357

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5425

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
259

> <KregionPAH_Count>
0

> <Molecular_Weight>
100.15888

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5358
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
  6 12  1
M  END
> <Name>
Molecule5358

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5426

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1968

> <KregionPAH_Count>
0

> <Molecular_Weight>
186.59238

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5360
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 Cl  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 10 12  1
M  END
> <Name>
Molecule5360

> <AcidHalide_Count>
2

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5428

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
719

> <KregionPAH_Count>
0

> <Molecular_Weight>
203.02216

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5363
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  2
  9 11  1
M  END
> <Name>
Molecule5363

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5431

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1568

> <KregionPAH_Count>
0

> <Molecular_Weight>
153.13538

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5365
  MOLSOFT 08121118112D

 29 33  0  0  0  0  0  0  0  0999 V2000
    7.3779    1.4188    0.0000 C   0  0  0
    6.3375    0.8207    0.0000 O   0  0  0
    5.0387    1.5727    0.0000 C   0  0  0
    5.0406    2.7727    0.0000 O   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 N   0  0  0
    2.4684   -2.8198    0.0000 C   0  0  0
    3.7650   -3.5699    0.0000 C   0  0  0
    3.7534   -5.0827    0.0000 C   0  0  0
    2.4555   -5.8289    0.0000 C   0  0  0
    2.4531   -7.3260    0.0000 C   0  0  0
    3.4913   -7.9277    0.0000 O   0  0  0
    1.1553   -8.0722    0.0000 C   0  0  0
   -0.1401   -7.3213    0.0000 C   0  0  0
   -0.1377   -5.8243    0.0000 C   0  0  0
   -1.1759   -5.2225    0.0000 O   0  0  0
    1.1601   -5.0781    0.0000 C   0  0  0
    1.1626   -3.5810    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  1
  7 15  2
 15 16  1
 16 17  2
  5 17  1
 16 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 22 24  1
 24 25  2
 25 26  1
 26 27  2
 26 28  1
 21 28  1
 28 29  2
 18 29  1
M  END
> <Name>
Molecule5365

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5433

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2180

> <KregionPAH_Count>
0

> <Molecular_Weight>
383.35631

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5366
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 N   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  4 14  1
  9 14  1
M  END
> <Name>
Molecule5366

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5434

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3976

> <KregionPAH_Count>
0

> <Molecular_Weight>
179.21726

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5367
  MOLSOFT 08121118112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.3082    7.6484    0.0000 C   0  0  0
    1.3512    8.2418    0.0000 C   0  0  0
    2.6467    7.4840    0.0000 N   0  0  0
    3.9520    8.2248    0.0000 C   0  0  0
    3.9640    9.7255    0.0000 C   0  0  0
    5.0077   10.3178    0.0000 Cl  0  0  0
    2.6346    5.9832    0.0000 C   0  0  0
    1.3293    5.2425    0.0000 C   0  0  0
    1.3173    3.7417    0.0000 C   0  0  0
    0.0120    3.0009    0.0000 N   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -4.9360   -1.3500    0.0000 Cl  0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    5.1950    1.5032    0.0000 O   0  0  0
    5.1933    2.7032    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 N   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  3  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 15 17  2
 17 18  1
 12 18  1
 18 19  2
 19 20  1
 20 21  1
 21 22  2
 22 23  1
 23 24  1
 24 25  1
 23 26  2
 26 27  1
 11 27  1
 20 27  2
M  END
> <Name>
Molecule5367

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5435

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4256

> <KregionPAH_Count>
0

> <Molecular_Weight>
407.33676

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5368
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  3  0
    2.8608    1.3502    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 C   0  0  0
    7.7999   -1.2000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  5  7  1
  5  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 11 13  1
M  CHG  1   5   1
M  END
> <Name>
Molecule5368

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5436

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
66

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.25936

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5369
  MOLSOFT 08121118112D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6031   -1.5008    0.0000 C   0  0  0
    1.5655   -2.1036    0.0000 Cl  0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 P   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 Cl  0  0  0
    7.8030   -1.5008    0.0000 C   0  0  0
    8.8431   -2.0994    0.0000 Cl  0  0  0
    3.8760   -0.7669    0.0000 O   0  0  0
    3.8773   -2.2677    0.0000 C   0  0  0
    2.5786   -3.0200    0.0000 C   0  0  0
    2.5796   -4.2200    0.0000 Cl  0  0  0
    5.1763   -3.0193    0.0000 C   0  0  0
    5.1760   -4.2193    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  1
 10 11  1
 11 12  1
 10 13  1
 13 14  1
  7 15  1
 15 16  1
 16 17  1
 17 18  1
 16 19  1
 19 20  1
M  END
> <Name>
Molecule5369

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5437

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
877

> <KregionPAH_Count>
0

> <Molecular_Weight>
430.90476

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5372
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.9298   -5.8604    0.0000 C   0  0  0
    3.8917   -5.2586    0.0000 N   0  0  0
    2.8516   -5.8570    0.0000 C   0  0  0
    3.8934   -3.7577    0.0000 C   0  0  0
    2.5949   -3.0050    0.0000 C   0  0  0
    2.5966   -1.5042    0.0000 N   0  0  0
    3.8990   -0.7582    0.0000 C   0  0  0
    5.1966   -1.5123    0.0000 C   0  0  0
    6.5510   -0.8979    0.0000 C   0  0  0
    7.5493   -2.0175    0.0000 C   0  0  0
    6.7930   -3.3129    0.0000 S   0  0  0
    5.3273   -2.9939    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
  8 12  2
  6 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
M  END
> <Name>
Molecule5372

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5440

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
856

> <KregionPAH_Count>
0

> <Molecular_Weight>
261.38576

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5373
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
    5.2000   -1.2000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  6  8  1
M  END
> <Name>
Molecule5373

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5441

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1272

> <KregionPAH_Count>
0

> <Molecular_Weight>
116.11522

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5375
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
M  END
> <Name>
Molecule5375

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5443

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2982

> <KregionPAH_Count>
0

> <Molecular_Weight>
72.10571

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5376
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
  2 11  1
M  END
> <Name>
Molecule5376

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5445

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2132

> <KregionPAH_Count>
0

> <Molecular_Weight>
148.15862

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5377
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    1.5000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    1.5000    0.0000 C   0  0  0
    6.2394    2.0997    0.0000 N   0  0  0
  1  2  3
  2  3  1
  3  4  2
  4  5  1
  5  6  3
M  END
> <Name>
Molecule5377

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5446

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1307

> <KregionPAH_Count>
0

> <Molecular_Weight>
78.07208

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5379
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 I   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
M  END
> <Name>
Molecule5379

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5448

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
705

> <KregionPAH_Count>
0

> <Molecular_Weight>
201.99095

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5380
  MOLSOFT 08121118112D

 28 28  0  0  0  0  0  0  0  0999 V2000
    6.4838   -9.4648    0.0000 C   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  3
    5.1929   -3.0062    0.0000 C   0  0  0
    5.1932   -1.8062    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -3.6375   -0.9049    0.0000 O   0  0  0
   -2.5951   -3.0039    0.0000 O   0  0  0
   -3.8933   -3.7570    0.0000 C   0  0  3
   -5.1959   -3.0115    0.0000 C   0  0  0
   -6.2332   -3.6148    0.0000 C   0  0  0
   -3.8912   -5.2578    0.0000 C   0  0  0
   -5.1894   -6.0109    0.0000 C   0  0  0
   -5.1872   -7.5117    0.0000 C   0  0  0
   -6.4854   -8.2648    0.0000 C   0  0  0
   -6.4837   -9.4648    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  7  8  1
  6  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 16 18  1
 18 19  2
 18 20  1
 21 20  1
 21 22  1
 22 23  1
 21 24  1
 24 25  1
 25 26  1
 26 27  1
 27 28  1
M  END
> <Name>
Molecule5380

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5449

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4048

> <KregionPAH_Count>
0

> <Molecular_Weight>
390.55611

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5381
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -3.1058    2.4093    0.0000 C   0  0  0
   -2.0668    1.8090    0.0000 O   0  0  0
   -2.0662    0.3081    0.0000 C   0  0  0
   -3.1055   -0.2919    0.0000 O   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 O   0  0  0
    0.0000    0.8660    0.0000 C   0  0  3
   -1.0326    1.4774    0.0000 C   0  0  0
    1.3000    1.6354    0.0000 C   0  0  3
    1.2999    2.8354    0.0000 O   0  0  0
    2.6000    0.8854    0.0000 C   0  0  0
    3.6394    1.4851    0.0000 C   0  0  0
    2.6000   -0.3146    0.0000 C   0  0  0
   -0.7667   -1.9439    0.0000 C   0  0  0
    0.2722   -2.5445    0.0000 O   0  0  0
   -1.8061   -2.5436    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  5  3  1
  5  6  1
  7  6  1
  5  7  1
  7  8  1
  7  9  1
  9 10  1
  9 11  1
 11 12  1
 11 13  1
  5 14  1
 14 15  2
 14 16  1
M  END
> <Name>
Molecule5381

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5450

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
44

> <KregionPAH_Count>
0

> <Molecular_Weight>
231.24567

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5384
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
   -0.0031    3.0008    0.0000 N   0  3  0
   -1.0432    3.5993    0.0000 O   0  0  0
    1.0351    3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  8 10  1
 10 11  2
 10 12  1
  6 13  1
 13 14  2
 13 15  1
M  CHG  6   1  -1   2   1  10   1  12  -1  13   1  15  -1
M  END
> <Name>
Molecule5384

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5453

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2862

> <KregionPAH_Count>
0

> <Molecular_Weight>
213.10452

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
3

> <triazene_Count>
0

$$$$
Molecule5385
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -2.1368   -3.4973    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  6 15  1
 10 15  1
M  END
> <Name>
Molecule5385

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5454

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2301

> <KregionPAH_Count>
0

> <Molecular_Weight>
192.25578

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5386
  MOLSOFT 08121118112D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -2.5563    9.4552    0.0000 C   0  0  0
   -2.5634    8.2553    0.0000 C   0  0  0
   -1.2688    7.4976    0.0000 C   0  0  0
   -1.2777    5.9976    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    3.8926   -1.4991    0.0000 S   0  0  0
    3.8934   -2.6991    0.0000 O   0  0  0
    4.9317   -0.8987    0.0000 O   0  0  0
    4.9322   -2.0986    0.0000 O   0  0  0
   -3.9106   -1.4992    0.0000 S   0  0  0
   -4.9503   -0.9000    0.0000 O   0  0  0
   -3.9101   -2.6992    0.0000 O   0  0  0
   -4.9495   -2.0999    0.0000 O   0  0  0
   -3.8757    6.0130    0.0000 C   0  0  0
   -4.9185    5.4192    0.0000 C   0  0  0
   -3.8669    7.5130    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  8 18  1
 13 18  1
 15 19  1
 19 20  2
 19 21  2
 19 22  1
 11 23  1
 23 24  2
 23 25  2
 23 26  1
  5 27  1
 27 28  1
 27 29  2
  2 29  1
M  END
> <Name>
Molecule5386

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5455

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4011

> <KregionPAH_Count>
0

> <Molecular_Weight>
436.45883

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5387
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.9313   -0.7443    0.0000 O   0  0  0
    6.4430   -1.8405    0.0000 C   0  0  0
    4.9531   -1.9978    0.0000 C   0  0  3
    3.9511   -0.8815    0.0000 O   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  3
    2.7343   -2.9815    0.0000 C   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  3
    4.6873   -4.3927    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0031    3.0008    0.0000 C   0  0  0
    1.3039    3.7494    0.0000 O   0  0  0
    1.3063    4.9494    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  5  4  1
  5  6  1
  7  6  1
  3  7  1
  7  8  1
  5  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  1
 11 15  1
 15 16  2
 15 17  1
 17 18  1
  9 18  1
 18 19  2
M  END
> <Name>
Molecule5387

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5456

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
964

> <KregionPAH_Count>
0

> <Molecular_Weight>
274.22735

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5389
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
M  END
> <Name>
Molecule5389

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5458

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
236

> <KregionPAH_Count>
0

> <Molecular_Weight>
137.13597

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5390
  MOLSOFT 08121118112D

 38 42  0  0  0  0  0  0  0  0999 V2000
    4.3122    3.0925    0.0000 C   0  0  0
    3.2722    2.4940    0.0000 O   0  0  0
    3.2691    0.9935    0.0000 C   0  0  0
    4.5671    0.2243    0.0000 C   0  0  0
    4.5671   -1.2660    0.0000 C   0  0  0
    3.2691   -2.0191    0.0000 C   0  0  0
    1.9711   -1.2660    0.0000 C   0  0  0
    0.6891   -2.0191    0.0000 C   0  0  0
    0.6923   -3.2191    0.0000 O   0  0  0
   -0.6089   -1.2660    0.0000 C   0  0  0
   -1.9070   -2.0191    0.0000 C   0  0  0
   -1.9070   -3.2191    0.0000 O   0  0  0
   -3.2050   -1.2660    0.0000 C   0  0  0
   -4.5030   -2.0191    0.0000 C   0  0  0
   -5.8010   -1.2660    0.0000 C   0  0  3
   -6.8245   -0.6395    0.0000 O   0  0  0
   -5.8010    0.2243    0.0000 C   0  0  0
   -4.5030    0.9935    0.0000 C   0  0  3
   -4.5061    2.4940    0.0000 O   0  0  0
   -5.8069    3.2426    0.0000 C   0  0  3
   -5.8122    4.7426    0.0000 C   0  0  0
   -7.1138    5.4881    0.0000 C   0  0  3
   -7.1180    6.6881    0.0000 N   0  0  0
   -8.4102    4.7336    0.0000 C   0  0  0
   -8.4050    3.2336    0.0000 C   0  0  3
   -9.4422    2.6300    0.0000 C   0  0  0
   -7.1034    2.4881    0.0000 O   0  0  0
   -3.2050    0.2243    0.0000 C   0  0  0
   -1.9070    0.9935    0.0000 C   0  0  0
   -1.9070    2.1935    0.0000 O   0  0  0
   -0.6089    0.2243    0.0000 C   0  0  0
    0.6891    0.9935    0.0000 C   0  0  0
    0.6923    2.1935    0.0000 O   0  0  0
    1.9711    0.2243    0.0000 C   0  0  0
   -5.7660   -2.7459    0.0000 C   0  0  0
   -6.8060   -3.3447    0.0000 O   0  0  0
   -4.4674   -3.4983    0.0000 C   0  0  0
   -4.4684   -4.6983    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  1
 15 14  1
 15 16  1
 15 17  1
 18 17  1
 18 19  1
 20 19  1
 20 21  1
 22 21  1
 22 23  1
 22 24  1
 25 24  1
 25 26  1
 25 27  1
 20 27  1
 18 28  1
 13 28  2
 28 29  1
 29 30  1
 29 31  2
 10 31  1
 31 32  1
 32 33  2
 32 34  1
  3 34  1
  7 34  2
 15 35  1
 35 36  2
 35 37  1
 37 38  1
M  END
> <Name>
Molecule5390

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5459

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
662

> <KregionPAH_Count>
0

> <Molecular_Weight>
527.51985

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5391
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
   -2.6003   -1.4978    0.0000 N   0  3  0
   -3.6387   -0.8963    0.0000 O   0  0  0
   -2.6024   -2.6978    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  6  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule5391

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5460

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1076

> <KregionPAH_Count>
0

> <Molecular_Weight>
154.12344

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5392
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -2.3900    4.0792    0.0000 C   0  0  0
   -2.3912    2.8792    0.0000 O   0  0  0
   -1.0921    2.1266    0.0000 C   0  0  0
    0.1437    2.8738    0.0000 C   0  0  0
    0.1261    4.0737    0.0000 O   0  0  0
    1.4657    2.1266    0.0000 C   0  0  0
    1.4657    0.6322    0.0000 C   0  0  0
    2.7876    0.0000    0.0000 C   0  0  0
    2.8164   -1.5806    0.0000 C   0  0  0
    1.4657   -2.3278    0.0000 N   0  0  0
    1.4602   -3.5278    0.0000 C   0  0  0
    0.1437   -1.5806    0.0000 C   0  0  3
   -1.0921   -2.3278    0.0000 C   0  0  0
   -2.4140   -1.5806    0.0000 C   0  0  0
   -3.7072   -2.3278    0.0000 C   0  0  0
   -5.0292   -1.5806    0.0000 C   0  0  0
   -5.0292    0.0000    0.0000 C   0  0  0
   -3.7072    0.6322    0.0000 C   0  0  0
   -2.4140    0.0000    0.0000 C   0  0  0
   -1.0921    0.6322    0.0000 C   0  0  0
    0.1437    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  4  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 12 10  1
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 19 20  1
  3 20  1
 20 21  2
  7 21  1
 12 21  1
M  END
> <Name>
Molecule5392

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5461

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3817

> <KregionPAH_Count>
0

> <Molecular_Weight>
281.34895

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5393
  MOLSOFT 08121118112D

 11 13  0  0  0  0  0  0  0  0999 V2000
   -1.9621    1.6209    0.0000 C   0  0  0
   -0.8500    1.1700    0.0000 C   0  0  0
    0.0087    2.0083    0.0000 C   0  0  0
   -0.9100   -1.3400    0.0000 C   0  0  3
    0.2700   -1.8300    0.0000 C   0  0  0
    1.3800   -1.4900    0.0000 C   0  0  3
    2.0400   -0.5300    0.0000 O   0  0  0
    0.8900   -0.4200    0.0000 C   0  0  3
    1.7033    0.4624    0.0000 C   0  0  0
   -0.3500    0.0000    0.0000 C   0  0  3
   -2.2000   -1.2500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  4  2  1
  4  5  1
  6  5  1
  6  7  1
  8  7  1
  6  8  1
  8  9  1
  8 10  1
 10  2  1
 10 11  1
  4 11  1
M  END
> <Name>
Molecule5393

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5462

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4054

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.23344

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5395
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -2.8664    3.6008    0.0000 C   0  0  0
   -3.9067    3.0027    0.0000 C   0  0  0
   -4.9447    3.6050    0.0000 O   0  0  0
   -3.9091    1.5019    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
  5 14  2
M  END
> <Name>
Molecule5395

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5464

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
934

> <KregionPAH_Count>
0

> <Molecular_Weight>
186.20989

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5396
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -2.5978    2.7002    0.0000 O   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
 13 14  1
 14 15  2
  9 15  1
 15 16  1
 16 17  2
 16 18  1
  2 18  1
  6 18  2
M  END
> <Name>
Molecule5396

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5465

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3112

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.21092

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5397
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.2455   -2.1211    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.9414   -0.8892    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  3
    0.0031    2.7742    0.0000 C   0  0  0
    1.0432    3.3727    0.0000 O   0  0  0
   -1.0351    3.3760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -1.4454    1.5717    0.0000 C   0  0  0
   -2.0933   -0.4218    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
   -1.4553   -2.0031    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  5  4  1
  5  6  1
  6  7  2
  6  8  1
  5  9  1
  9 10  1
  9 11  1
  9 12  1
  2 12  1
 12 13  1
M  END
> <Name>
Molecule5397

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5466

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
892

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.23617

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5399
  MOLSOFT 08121118112D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.7393    0.1503    0.0000 C   0  0  0
    6.5030    2.2508    0.0000 C   0  0  0
    7.8039    2.9994    0.0000 C   0  0  0
    7.8069    4.5002    0.0000 C   0  0  0
    9.1078    5.2488    0.0000 C   0  0  0
    9.1102    6.4488    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
  6 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
M  END
> <Name>
Molecule5399

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5468

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
349

> <KregionPAH_Count>
0

> <Molecular_Weight>
227.42922

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5403
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
M  END
> <Name>
Molecule5403

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5472

> <Kazius>
1

> <KaziusExpAmes>
0
0

> <KaziusIndex>
1296
2968

> <KregionPAH_Count>
0

> <Molecular_Weight>
106.165

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5406
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule5406

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5475

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2546

> <KregionPAH_Count>
0

> <Molecular_Weight>
172.5691

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5407
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.5207  -12.3473    0.0000 C   0  0  0
    1.8174  -11.3750    0.0000 C   0  0  0
    2.4298  -10.0049    0.0000 C   0  0  0
    1.5502   -8.7888    0.0000 C   0  0  0
    2.1626   -7.4186    0.0000 C   0  0  0
    1.2830   -6.2026    0.0000 N   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    3.0890   -4.7091    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 N   0  3  0
   -1.0432    3.3727    0.0000 O   0  0  0
    1.0350    3.3761    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 11 15  2
 13 16  1
 16 17  2
 16 18  1
M  CHG  2  16   1  18  -1
M  END
> <Name>
Molecule5407

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5476

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2916

> <KregionPAH_Count>
0

> <Molecular_Weight>
252.26644

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5408
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 Br  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 Br  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  6  9  1
  9 10  2
  3 10  1
M  END
> <Name>
Molecule5408

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5477

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2101

> <KregionPAH_Count>
0

> <Molecular_Weight>
263.95712

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5410
  MOLSOFT 08121118112D

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.4289    2.3060    0.0000 C   0  0  0
    4.5625    1.8067    0.0000 C   0  0  3
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    0.8030   -0.3650    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -5.2209   -2.4390    0.0000 O   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3
   -1.6907    0.6167    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3
   -0.4332   -0.6715    0.0000 F   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  3
   -1.4997    2.3811    0.0000 O   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    2.0418    2.7885    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    3.3325    1.5372    0.0000 O   0  0  0
    4.5993    3.2532    0.0000 C   0  0  0
    4.5927    4.4532    0.0000 O   0  0  0
    5.9034    2.5103    0.0000 C   0  0  0
    5.9111    1.3104    0.0000 O   0  0  0
  2  1  1
  2  3  1
  4  3  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 14 13  1
 14  8  1
 14 15  1
 14 16  1
  5 16  1
 16 17  1
 16 18  1
 18 19  1
 18 20  1
 21 20  1
  4 21  1
 21 22  1
 21 23  1
  2 23  1
 23 24  1
 23 25  1
 25 26  2
 25 27  1
 27 28  1
M  END
> <Name>
Molecule5410

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0
0

> <BrambillaIndex>
271
272

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5479

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
392.46106

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5411
  MOLSOFT 08121118112D

 34 38  0  0  0  0  0  0  0  0999 V2000
    3.7889    0.0269    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.1852   -2.6281    0.0000 C   0  0  0
    3.6221   -3.0405    0.0000 C   0  0  0
    3.9838   -4.4963    0.0000 C   0  0  0
    2.9039   -5.5373    0.0000 N   0  0  0
    3.2628   -6.9946    0.0000 C   0  0  0
    2.1809   -8.0348    0.0000 C   0  0  0
    2.5397   -9.4921    0.0000 C   0  0  0
    1.4578  -10.5322    0.0000 C   0  0  0
    1.8166  -11.9895    0.0000 C   0  0  0
    0.7368  -13.0306    0.0000 C   0  0  0
    1.0984  -14.4864    0.0000 C   0  0  0
    2.5400  -14.9011    0.0000 C   0  0  0
    2.8293  -16.0657    0.0000 F   0  0  0
    3.6199  -13.8600    0.0000 C   0  0  0
    3.2582  -12.4042    0.0000 C   0  0  0
    0.0162  -10.1148    0.0000 C   0  0  0
   -1.0670  -11.1525    0.0000 C   0  0  0
   -2.5073  -10.7334    0.0000 C   0  0  0
   -2.8644   -9.2765    0.0000 C   0  0  0
   -4.0166   -8.9412    0.0000 F   0  0  0
   -1.7813   -8.2388    0.0000 C   0  0  0
   -0.3411   -8.6579    0.0000 C   0  0  0
    1.4624   -5.1227    0.0000 C   0  0  0
    1.1007   -3.6669    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
  2 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 22 24  1
 24 25  2
 19 25  1
 18 26  1
 26 27  2
 27 28  1
 28 29  2
 29 30  1
 29 31  1
 31 32  2
 26 32  1
 14 33  1
 33 34  1
 11 34  1
M  END
> <Name>
Molecule5411

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
302

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5480

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
461.54616

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5414
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
M  END
> <Name>
Molecule5414

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5483

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1972

> <KregionPAH_Count>
0

> <Molecular_Weight>
113.54496

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5415
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 S   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -8.8378    3.5932    0.0000 Cl  0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
  5 15  1
 15 16  2
  2 16  1
M  END
> <Name>
Molecule5415

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5484

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1324

> <KregionPAH_Count>
0

> <Molecular_Weight>
269.1895

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5416
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  4  7  1
M  END
> <Name>
Molecule5416

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5485

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3352

> <KregionPAH_Count>
0

> <Molecular_Weight>
101.10388

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5417
  MOLSOFT 08121118112D

  3  2  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Br  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.3394    0.1503    0.0000 Br  0  0  0
  1  2  1
  2  3  1
M  END
> <Name>
Molecule5417

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5486

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1174

> <KregionPAH_Count>
0

> <Molecular_Weight>
173.83458

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5418
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    2.6031   -1.5008    0.0000 C   0  0  0
    3.6432   -2.0994    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  1
  7  8  1
  8  9  1
M  END
> <Name>
Molecule5418

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5487

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
78

> <KregionPAH_Count>
0

> <Molecular_Weight>
130.23122

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5420
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  4  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  1
  9 11  2
  3 11  1
 11 12  1
  8 13  1
 13 14  2
 13 15  1
M  CHG  2  13   1  15  -1
M  END
> <Name>
Molecule5420

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5489

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
840

> <KregionPAH_Count>
0

> <Molecular_Weight>
290.91561

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5421
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    0.2391    3.1845    0.0000 C   0  0  0
    0.6232    2.0476    0.0000 C   0  0  0
    2.0921    1.7360    0.0000 N   0  0  0
    2.5595    0.2893    0.0000 C   0  0  0
    4.0729    0.0000    0.0000 C   0  0  0
    4.8653    0.9011    0.0000 O   0  0  0
    4.5403   -1.4244    0.0000 C   0  0  0
    3.5610   -2.5149    0.0000 C   0  0  0
    4.0364   -3.9384    0.0000 N   0  0  0
    3.7019   -5.3204    0.0000 C   0  0  0
    5.1266   -4.8510    0.0000 C   0  0  0
    2.0921   -2.2256    0.0000 C   0  0  0
    1.3075   -3.1336    0.0000 O   0  0  0
    1.5802   -0.7790    0.0000 C   0  0  0
    0.0890   -0.4674    0.0000 C   0  0  0
   -1.0683   -1.3576    0.0000 N   0  0  0
   -2.2924   -0.4674    0.0000 C   0  0  0
   -3.7613   -0.8235    0.0000 C   0  0  0
   -4.8073    0.2671    0.0000 C   0  0  0
   -4.3400    1.7360    0.0000 C   0  0  0
   -2.8710    2.0476    0.0000 C   0  0  0
   -1.8473    0.9348    0.0000 C   0  0  0
   -0.3338    0.9348    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
  9 11  1
  8 12  1
 12 13  2
 12 14  1
  4 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
 22 23  1
  2 23  2
 15 23  1
M  END
> <Name>
Molecule5421

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5490

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
991

> <KregionPAH_Count>
0

> <Molecular_Weight>
303.31472

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5422
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 Cl  0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 Br  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Br  0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  4  6  1
  6  7  1
M  END
> <Name>
Molecule5422

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5491

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
966

> <KregionPAH_Count>
0

> <Molecular_Weight>
250.35938

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
5

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5423
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0031   -3.0008    0.0000 N   0  3  0
    1.0432   -3.5993    0.0000 O   0  0  0
   -1.0351   -3.6026    0.0000 O   0  5  0
   -2.5973    1.5031    0.0000 N   0  3  0
   -2.5956    2.7031    0.0000 O   0  0  0
   -3.6375    0.9049    0.0000 O   0  5  0
    2.5972    1.5031    0.0000 N   0  3  0
    2.5955    2.7031    0.0000 O   0  0  0
    3.6375    0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
  8  9  1
  9 10  2
  9 11  1
  5 12  1
 12 13  2
 12 14  1
  3 15  1
 15 16  2
 15 17  1
M  CHG  6   9   1  11  -1  12   1  14  -1  15   1  17  -1
M  END
> <Name>
Molecule5423

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5492

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1033

> <KregionPAH_Count>
0

> <Molecular_Weight>
245.10332

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
3

> <triazene_Count>
0

$$$$
Molecule5429
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    4.9336   -3.1588    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
  6 12  1
M  END
> <Name>
Molecule5429

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5498

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1177

> <KregionPAH_Count>
0

> <Molecular_Weight>
163.21962

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
1

$$$$
Molecule5430
  MOLSOFT 08121118112D

 20 20  0  0  0  0  0  0  0  0999 V2000
   11.4386   -0.8827    0.0000 C   0  0  0
   10.4003   -1.4841    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  3
    5.2024   -2.6932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
    6.5256   -2.2578    0.0000 C   0  0  0
    6.5267   -3.4578    0.0000 C   0  0  0
   10.4024   -2.6841    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
  6 18  1
 18 19  2
  2 20  1
M  END
> <Name>
Molecule5430

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5499

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3407

> <KregionPAH_Count>
0

> <Molecular_Weight>
273.37001

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5431
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -4.1271    1.7806    0.0000 O   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
    4.2708   -0.9766    0.0000 N   0  3  0
    5.4017   -0.5752    0.0000 O   0  0  0
    4.0533   -2.1567    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 15 16  1
  5 16  1
 16 17  2
  8 17  1
 12 17  1
  9 18  1
 18 19  2
 18 20  1
M  CHG  2  18   1  20  -1
M  END
> <Name>
Molecule5431

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5500

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3408

> <KregionPAH_Count>
0

> <Molecular_Weight>
263.24755

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5432
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988   -1.5004    0.0000 C   0  0  0
   -3.6380   -2.1004    0.0000 N   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  8 10  1
 10 11  3
  2 12  1
 12 13  2
M  END
> <Name>
Molecule5432

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5501

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1295

> <KregionPAH_Count>
0

> <Molecular_Weight>
175.18726

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5433
  MOLSOFT 08121118112D

  5  5  0  0  0  0  0  0  0  0999 V2000
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 S   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  1  5  1
M  END
> <Name>
Molecule5433

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5502

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3125

> <KregionPAH_Count>
0

> <Molecular_Weight>
85.12762

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5434
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
    3.6439    3.3611    0.0000 C   0  0  0
    3.0300    2.3300    0.0000 C   0  0  0
    1.6300    2.3600    0.0000 C   0  0  0
    0.9300    1.1400    0.0000 C   0  0  0
   -0.4400    0.8600    0.0000 C   0  0  0
   -1.6400    1.5400    0.0000 C   0  0  0
   -2.8200    0.8500    0.0000 C   0  0  0
   -4.0400    1.5300    0.0000 C   0  0  0
   -5.2400    0.8500    0.0000 C   0  0  0
   -5.2400   -0.9600    0.0000 C   0  0  0
   -4.0100   -1.6600    0.0000 C   0  0  0
   -2.8200   -0.9500    0.0000 C   0  0  0
   -1.6200   -1.6600    0.0000 C   0  0  0
   -0.4200   -0.9500    0.0000 C   0  0  0
    0.9200   -1.2600    0.0000 C   0  0  0
    1.6100   -2.4500    0.0000 C   0  0  0
    2.9900   -2.4800    0.0000 C   0  0  0
    3.7100   -1.2800    0.0000 C   0  0  0
    3.0200    0.0000    0.0000 C   0  0  0
    3.7200    1.1200    0.0000 C   0  0  0
    1.6200    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  2
  5 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  2 20  1
 19 21  1
  4 21  2
 15 21  1
M  END
> <Name>
Molecule5434

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5503

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1124

> <KregionPAH_Count>
0

> <Molecular_Weight>
266.33585

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5435
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
M  END
> <Name>
Molecule5435

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5504

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1055

> <KregionPAH_Count>
0

> <Molecular_Weight>
113.54496

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5436
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    6.5000    1.9500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
M  END
> <Name>
Molecule5436

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5505

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3592

> <KregionPAH_Count>
0

> <Molecular_Weight>
134.17355

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5439
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 N   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
M  END
> <Name>
Molecule5439

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5508

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2092

> <KregionPAH_Count>
0

> <Molecular_Weight>
74.1249

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5444
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 F   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
M  END
> <Name>
Molecule5444

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5515

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1087

> <KregionPAH_Count>
0

> <Molecular_Weight>
147.14904

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5446
  MOLSOFT 08121118112D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.8347    4.1577    0.0000 C   0  0  0
    1.4832    4.8086    0.0000 C   0  0  0
    0.0000    5.0321    0.0000 O   0  0  0
   -1.4833    4.8086    0.0000 C   0  0  0
   -2.8347    4.1577    0.0000 C   0  0  0
   -3.9343    3.1375    0.0000 O   0  0  0
   -4.6843    1.8384    0.0000 C   0  0  0
   -5.0181    0.3760    0.0000 C   0  0  0
   -4.9060   -1.1198    0.0000 O   0  0  0
   -4.3579   -2.5161    0.0000 C   0  0  0
   -3.4227   -3.6888    0.0000 C   0  0  0
   -2.1833   -4.5338    0.0000 O   0  0  0
   -0.7500   -4.9759    0.0000 C   0  0  0
    0.7500   -4.9759    0.0000 C   0  0  0
    2.1834   -4.5338    0.0000 O   0  0  0
    3.4227   -3.6888    0.0000 C   0  0  0
    4.3580   -2.5161    0.0000 C   0  0  0
    4.9060   -1.1197    0.0000 O   0  0  0
    5.0181    0.3761    0.0000 C   0  0  0
    4.6843    1.8384    0.0000 C   0  0  0
    3.9343    3.1375    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
  1 21  1
M  END
> <Name>
Molecule5446

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5517

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
210

> <KregionPAH_Count>
0

> <Molecular_Weight>
308.36792

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5447
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
   10.1394   -1.3343    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    9.0969    0.4636    0.0000 C   0  0  0
   10.1371   -0.1344    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 N   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  3
    5.2024   -2.6932    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -3.0008    0.0000 C   0  0  0
   -1.2122   -3.8625    0.0000 C   0  0  0
   -0.7464   -5.2884    0.0000 C   0  0  0
    0.7536   -5.2860    0.0000 C   0  0  0
    1.2149   -3.8587    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 17 21  1
M  END
> <Name>
Molecule5447

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
359

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5518

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
291.42835

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5448
  MOLSOFT 08121118112D

  3  3  0  0  0  0  0  0  0  0999 V2000
   -0.7500   -0.4330    0.0000 C   0  0  0
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 S   0  0  0
  1  2  1
  2  3  1
  1  3  1
M  END
> <Name>
Molecule5448

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5519

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1200

> <KregionPAH_Count>
0

> <Molecular_Weight>
60.11816

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5449
  MOLSOFT 08121118112D

  6  6  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  2  6  1
M  END
> <Name>
Molecule5449

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5520

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
822

> <KregionPAH_Count>
0

> <Molecular_Weight>
84.07336

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5452
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.3606   -2.8684    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 O   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 S   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
   -3.6217    1.4865    0.0000 N   0  3  0
   -4.6560    0.8780    0.0000 O   0  0  0
   -3.6319    2.6865    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  3 11  1
  6 11  1
  8 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule5452

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5523

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
890

> <KregionPAH_Count>
0

> <Molecular_Weight>
210.20984

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5453
  MOLSOFT 08121118112D

 36 38  0  0  0  0  0  0  0  0999 V2000
    0.2552   -3.1461    0.0000 C   0  0  0
    1.2925   -3.7494    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4990    0.7409    0.0000 N   0  0  0
   -7.5395    1.3388    0.0000 C   0  0  0
   -6.4969   -0.4591    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8982   -0.7550    0.0000 C   0  0  0
    5.1971   -1.5054    0.0000 C   0  0  0
    6.4964   -0.7559    0.0000 C   0  0  0
    6.4970    0.7441    0.0000 C   0  0  0
    7.7955    1.4967    0.0000 O   0  0  0
    7.7939    2.9975    0.0000 P   0  0  0
    8.8321    3.5993    0.0000 O   0  0  0
    6.7539    3.5961    0.0000 O   0  0  0
    7.7921    4.1975    0.0000 O   0  0  0
    5.1982    1.4946    0.0000 C   0  0  0
    3.8989    0.7451    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8934   -5.2570    0.0000 C   0  0  0
    5.1924   -6.0070    0.0000 C   0  0  0
    6.4915   -5.2571    0.0000 C   0  0  0
    6.4915   -3.7571    0.0000 C   0  0  0
    5.1925   -3.0070    0.0000 C   0  0  0
    7.7928   -6.0048    0.0000 C   0  0  0
    8.8311   -5.4034    0.0000 C   0  0  0
    7.7948   -7.2048    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 12 14  1
  8 15  1
 15 16  2
  5 16  1
  4 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  1
 22 23  2
 22 24  1
 22 25  1
 20 26  1
 26 27  2
 17 27  1
  3 28  1
 28 29  2
 29 30  1
 30 31  2
 31 32  1
 32 33  2
 28 33  1
 31 34  1
 34 35  1
 34 36  1
M  END
> <Name>
Molecule5453

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5524

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3957

> <KregionPAH_Count>
0

> <Molecular_Weight>
509.5736

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5454
  MOLSOFT 08121118112D

 29 34  0  0  0  0  0  0  0  0999 V2000
   -3.9579   -3.4569    0.0000 O   0  5  0
   -4.9980   -2.8585    0.0000 N   0  3  0
   -4.9998   -1.3577    0.0000 N   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -6.2964   -3.6113    0.0000 C   0  0  0
   -6.3018   -5.0431    0.0000 C   0  0  0
   -7.5097   -5.7595    0.0000 C   0  0  0
   -8.7749   -5.0471    0.0000 C   0  0  0
   -8.7772   -3.6182    0.0000 C   0  0  0
  -10.0058   -2.9057    0.0000 C   0  0  0
  -11.2321   -3.6222    0.0000 C   0  0  0
  -12.4790   -2.9098    0.0000 C   0  0  0
  -13.7419   -3.6263    0.0000 C   0  0  0
  -13.7395   -5.0552    0.0000 C   0  0  0
  -12.4743   -5.7676    0.0000 C   0  0  0
  -11.2297   -5.0511    0.0000 C   0  0  0
   -7.5144   -2.9016    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  7 15  1
 10 15  1
  8 16  2
  4 16  1
  2 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  1
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 20 28  1
 23 28  1
 21 29  2
 17 29  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule5454

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5525

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
823

> <KregionPAH_Count>
0

> <Molecular_Weight>
374.43391

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5455
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
    3.9000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  5  7  1
M  END
> <Name>
Molecule5455

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5526

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3130

> <KregionPAH_Count>
0

> <Molecular_Weight>
100.11581

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5456
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394   -0.5997    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  3
M  END
> <Name>
Molecule5456

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5527

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
226

> <KregionPAH_Count>
0

> <Molecular_Weight>
83.13166

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5458
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0031   -3.0008    0.0000 N   0  0  0
    1.0432   -3.5993    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
  8  9  1
  9 10  1
M  END
> <Name>
Molecule5458

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5529

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2416

> <KregionPAH_Count>
0

> <Molecular_Weight>
137.17903

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5459
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  1
  4 11  1
 11 12  2
M  END
> <Name>
Molecule5459

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5530

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
826

> <KregionPAH_Count>
0

> <Molecular_Weight>
168.14672

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5460
  MOLSOFT 08121118112D

 19 23  0  0  0  0  0  0  0  0999 V2000
    2.5926    0.0000    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  0
   -5.1962    3.0000    0.0000 C   0  0  0
   -5.1962    1.5000    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  1  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  7 12  1
 12 13  2
  4 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  2 19  1
 14 19  1
M  END
> <Name>
Molecule5460

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5531

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2289

> <KregionPAH_Count>
0

> <Molecular_Weight>
244.28728

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5461
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    2.8509   -5.8560    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  3
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  5  4  1
  5  6  1
  5  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 11 19  1
 19 20  2
  8 20  1
M  END
> <Name>
Molecule5461

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5532

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2074

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.39656

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5462
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.0024   -3.9168    0.0000 Br  0  0  0
   -1.0542   -3.3479    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  4  9  1
  9 10  2
 10 11  1
 11 12  2
  3 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 11 20  1
 15 20  1
M  END
> <Name>
Molecule5462

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5533

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1590

> <KregionPAH_Count>
0

> <Molecular_Weight>
321.21051

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5464
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -6.5282   -0.7062    0.0000 C   0  0  0
   -5.6777    0.1404    0.0000 C   0  0  0
   -5.9860    1.3001    0.0000 C   0  0  0
   -6.8362    0.4534    0.0000 C   0  0  0
   -4.2300   -0.2500    0.0000 C   0  0  0
   -3.7900   -1.8100    0.0000 C   0  0  0
   -2.2400   -2.2200    0.0000 C   0  0  0
   -1.0800   -1.0700    0.0000 C   0  0  0
   -1.5100    0.4400    0.0000 C   0  0  0
   -3.0900    0.8700    0.0000 C   0  0  0
    0.0000   -2.2500    0.0000 C   0  0  0
    0.4100   -0.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
  5 10  1
  8 11  1
 11 12  1
  8 12  1
M  END
> <Name>
Molecule5464

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5535

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3393

> <KregionPAH_Count>
0

> <Molecular_Weight>
168.2759

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5468
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.5190    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  3
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    4.7737    1.4291    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    4.7737   -1.2093    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 11 13  2
 13 14  1
 13 15  1
 15 16  2
  2 16  1
  9 16  1
M  END
> <Name>
Molecule5468

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5539

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
614

> <KregionPAH_Count>
0

> <Molecular_Weight>
208.29823

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5469
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.0037    2.7002    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  2 16  1
 11 16  1
M  END
> <Name>
Molecule5469

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5540

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2262

> <KregionPAH_Count>
0

> <Molecular_Weight>
206.28236

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5470
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.4530   -2.0330    0.0000 O   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.0330   -4.0684    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.3560   -1.3452    0.0000 O   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  5 14  1
  8 14  1
M  END
> <Name>
Molecule5470

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5541

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1190

> <KregionPAH_Count>
0

> <Molecular_Weight>
191.18336

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5471
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    1.5000    0.0000 S   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    1.5000    0.0000 S   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 N   0  0  0
  1  2  3
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  3
M  END
> <Name>
Molecule5471

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5542

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3497

> <KregionPAH_Count>
0

> <Molecular_Weight>
130.19137

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5472
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -2.5030    2.7388    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 N   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -4.7428   -1.1993    0.0000 N   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -2.5030   -2.5190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
  2 16  2
  8 16  1
M  END
> <Name>
Molecule5472

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5543

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3829

> <KregionPAH_Count>
0

> <Molecular_Weight>
211.26241

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5474
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -8.8378    3.5932    0.0000 N   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
  9 15  1
  6 16  1
 16 17  2
  3 17  1
M  END
> <Name>
Molecule5474

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5546

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1345

> <KregionPAH_Count>
0

> <Molecular_Weight>
225.2857

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5478
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
    2.8769   -2.1718    0.0000 O   0  0  0
    1.8375   -1.5721    0.0000 C   0  0  0
    0.5308   -2.3275    0.0000 C   0  0  0
    0.5308   -3.8179    0.0000 C   0  0  0
   -0.7554   -4.5938    0.0000 C   0  0  0
   -2.0621   -3.8179    0.0000 C   0  0  0
   -2.0621   -2.3275    0.0000 C   0  0  0
   -0.7554   -1.5721    0.0000 C   0  0  0
   -0.7554    0.0000    0.0000 C   0  0  0
   -2.0621    0.6533    0.0000 C   0  0  0
   -3.5117    0.2042    0.0000 O   0  0  0
   -4.3079    1.4700    0.0000 C   0  0  0
   -3.5117    2.6133    0.0000 O   0  0  0
   -2.0621    2.1642    0.0000 C   0  0  0
   -0.7554    2.9400    0.0000 C   0  0  0
    0.5308    2.1642    0.0000 C   0  0  0
    1.8375    2.9400    0.0000 C   0  0  0
    3.1442    2.1642    0.0000 C   0  0  0
    3.1442    0.6533    0.0000 N   0  0  0
    1.8375    0.0000    0.0000 C   0  0  0
    0.5308    0.6533    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 10 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
  2 20  1
 20 21  2
  9 21  1
 16 21  1
M  END
> <Name>
Molecule5478

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5550

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2206

> <KregionPAH_Count>
0

> <Molecular_Weight>
275.25825

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5480
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
M  END
> <Name>
Molecule5480

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5552

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
128

> <KregionPAH_Count>
0

> <Molecular_Weight>
93.12648

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5481
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 N   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
M  END
> <Name>
Molecule5481

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5553

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
134

> <KregionPAH_Count>
0

> <Molecular_Weight>
88.15148

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5482
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
    3.9031    2.2508    0.0000 C   0  0  0
    4.9431    2.8494    0.0000 O   0  0  0
    2.8649    2.8526    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  4  8  1
  8  9  2
  8 10  1
M  END
> <Name>
Molecule5482

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
9

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5554

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
144.21143

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5483
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -6.1357    0.4841    0.0000 C   0  0  0
   -5.7998    1.6362    0.0000 C   0  0  0
   -6.6298    2.5028    0.0000 O   0  0  0
   -4.3418    1.9923    0.0000 O   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
   -3.1867   -3.0738    0.0000 N   0  3  0
   -4.3557   -3.3450    0.0000 O   0  0  0
   -2.3677   -3.9508    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  5 18  1
 18 19  1
  8 19  1
 19 20  2
 11 20  1
 15 20  1
  7 21  1
 21 22  2
 21 23  1
M  CHG  2  21   1  23  -1
M  END
> <Name>
Molecule5483

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5555

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
524

> <KregionPAH_Count>
0

> <Molecular_Weight>
305.28423

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5484
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 S   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 P   0  0  0
    7.7999   -1.2000    0.0000 S   0  0  0
    9.0999    0.7500    0.0000 O   0  0  0
   10.1394    0.1503    0.0000 C   0  0  0
    6.4760   -0.7669    0.0000 O   0  0  0
    6.4770   -1.9669    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  1
  7 11  1
 11 12  1
M  END
> <Name>
Molecule5484

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5556

> <Kazius>
1

> <KaziusExpAmes>
0
0

> <KaziusIndex>
2428
2934

> <KregionPAH_Count>
0

> <Molecular_Weight>
230.28526

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5487
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -4.9494    0.9039    0.0000 O   0  5  0
   -3.9091    1.5019    0.0000 N   0  3  0
   -3.9072    2.7019    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  7 12  1
 12 13  2
  4 13  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule5487

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5559

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2137

> <KregionPAH_Count>
0

> <Molecular_Weight>
173.16808

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5488
  MOLSOFT 08121118112D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -7.5319    2.8446    0.0000 C   0  0  0
   -6.4917    2.2462    0.0000 N   0  0  0
   -5.1939    2.9983    0.0000 C   0  0  0
   -3.8937    2.2504    0.0000 C   0  0  0
   -3.8912    0.7503    0.0000 N   0  0  0
   -5.1891   -0.0017    0.0000 C   0  0  0
   -6.4893    0.7462    0.0000 C   0  0  0
   -2.5914    0.0000    0.0000 C   0  0  0
   -2.5914   -1.4965    0.0000 C   0  0  0
   -3.6338   -2.0910    0.0000 F   0  0  0
   -1.2957   -2.2629    0.0000 C   0  0  0
    0.0000   -1.4965    0.0000 C   0  0  0
    1.2957   -2.2629    0.0000 C   0  0  0
    1.2957   -3.4629    0.0000 O   0  0  0
    2.5914   -1.4965    0.0000 C   0  0  0
    2.5914    0.0000    0.0000 C   0  0  0
    1.2957    0.7482    0.0000 N   0  0  0
    1.2957    2.2447    0.0000 N   0  0  0
    2.3381    2.8392    0.0000 C   0  0  0
    0.0000    3.0112    0.0000 C   0  0  0
   -1.2957    2.2447    0.0000 O   0  0  0
   -1.2957    0.7482    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
    3.8980   -2.2352    0.0000 C   0  0  0
    4.9322   -1.6265    0.0000 O   0  0  0
    3.9084   -3.4352    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  2  7  1
  5  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 13 15  1
 15 16  2
 16 17  1
 17 18  1
 18 19  1
 18 20  1
 20 21  1
 21 22  1
  8 22  1
 22 23  2
 12 23  1
 17 23  1
 15 24  1
 24 25  2
 24 26  1
M  END
> <Name>
Molecule5488

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5560

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
710

> <KregionPAH_Count>
0

> <Molecular_Weight>
362.35556

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5490
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    5.2030   -1.5008    0.0000 C   0  0  0
    6.2431   -2.0994    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  5  8  1
  8  9  1
M  END
> <Name>
Molecule5490

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5562

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3461

> <KregionPAH_Count>
0

> <Molecular_Weight>
130.22791

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5491
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -4.6150    8.1324    0.0000 Cl  0  0  0
   -3.5785    7.5278    0.0000 C   0  0  0
   -3.5842    6.0270    0.0000 C   0  0  0
   -2.2878    5.2708    0.0000 N   0  0  0
   -2.2935    3.7700    0.0000 C   0  0  0
   -3.3352    3.1743    0.0000 O   0  0  0
   -0.9971    3.0138    0.0000 S   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
  8 16  2
 12 16  1
M  END
> <Name>
Molecule5491

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5564

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2343

> <KregionPAH_Count>
0

> <Molecular_Weight>
257.70001

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5492
  MOLSOFT 08121118112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.6393    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  2
M  END
> <Name>
Molecule5492

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5565

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2010

> <KregionPAH_Count>
0

> <Molecular_Weight>
196.37212

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5493
  MOLSOFT 08121118112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -9.0998    0.7454    0.0000 C   0  0  0
  -10.3985    1.4976    0.0000 C   0  0  0
  -11.4368    2.0991    0.0000 N   0  0  0
   -9.1023   -0.7554    0.0000 C   0  0  0
   -9.1044   -1.9554    0.0000 N   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -6.4995    4.9432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  3
 13 16  1
 16 17  3
 12 18  1
 18 19  2
 19 20  1
 19 21  1
 10 21  1
  7 22  1
 22 23  2
  4 23  1
M  END
> <Name>
Molecule5493

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5566

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
239

> <KregionPAH_Count>
0

> <Molecular_Weight>
303.35778

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5496
  MOLSOFT 08121118112D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -3.5849    8.1344    0.0000 C   0  0  0
   -2.5508    7.5255    0.0000 N   0  0  0
   -1.5067    8.1169    0.0000 C   0  0  0
   -2.5627    6.0247    0.0000 C   0  0  0
   -1.2694    5.2632    0.0000 C   0  0  0
   -1.2813    3.7624    0.0000 C   0  0  0
    0.0120    3.0009    0.0000 N   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.6098    3.0009    0.0000 N   0  3  0
    3.6534    3.5933    0.0000 O   0  0  0
    1.5752    3.6089    0.0000 O   0  5  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  2
 20 21  1
 21 22  2
  8 22  1
 16 22  1
 21 23  1
 23 24  2
 23 25  1
M  CHG  2  23   1  25  -1
M  END
> <Name>
Molecule5496

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5569

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1956

> <KregionPAH_Count>
0

> <Molecular_Weight>
338.40358

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5497
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -1.4959   -3.4415    0.0000 O   0  5  0
   -2.5225   -2.8202    0.0000 N   0  3  0
   -3.5737   -3.3991    0.0000 O   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
 15 16  1
  4 16  1
  8 16  2
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule5497

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5570

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3977

> <KregionPAH_Count>
0

> <Molecular_Weight>
212.20412

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5499
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -2.5978    2.7002    0.0000 N   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
  2 15  1
  6 15  1
M  END
> <Name>
Molecule5499

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5572

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
131

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.2319

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5500
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
    0.0882   -4.4161    0.0000 O   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 O   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  2
  2 19  1
 19 20  1
 11 20  1
 20 21  2
  4 21  1
  8 21  1
M  END
> <Name>
Molecule5500

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5573

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
516

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.2815

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5501
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Br  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Br  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 N   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.6060   -6.0003    0.0000 C   0  0  0
   -2.6060   -7.5003    0.0000 C   0  0  0
   -1.3070   -8.2503    0.0000 C   0  0  0
   -1.3070   -9.4503    0.0000 Br  0  0  0
   -0.0080   -7.5003    0.0000 C   0  0  0
   -0.0079   -6.0003    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  2  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 16 18  1
 18 19  2
 13 19  1
M  END
> <Name>
Molecule5501

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5574

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1901

> <KregionPAH_Count>
0

> <Molecular_Weight>
449.92012

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5502
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
M  END
> <Name>
Molecule5502

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5575

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1230

> <KregionPAH_Count>
0

> <Molecular_Weight>
106.12194

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5503
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.3393    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
M  END
> <Name>
Molecule5503

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5576

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1673

> <KregionPAH_Count>
0

> <Molecular_Weight>
182.34554

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5504
  MOLSOFT 08121118112D

 20 19  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 N   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  3
   10.3999   -1.2000    0.0000 C   0  0  0
   11.4393    0.5997    0.0000 O   0  0  0
    7.8030   -1.5008    0.0000 C   0  0  0
    9.1038   -2.2494    0.0000 C   0  0  3
   10.1420   -1.6476    0.0000 C   0  0  0
    9.1063   -3.4494    0.0000 O   0  0  0
    3.9031    2.2508    0.0000 C   0  0  0
    5.2039    2.9994    0.0000 C   0  0  3
    6.2421    2.3976    0.0000 C   0  0  0
    5.2063    4.1994    0.0000 O   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
 10  9  1
 10 11  1
 10 12  1
  8 13  1
 14 13  1
 14 15  1
 14 16  1
  5 17  1
 18 17  1
 18 19  1
 18 20  1
M  END
> <Name>
Molecule5504

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5577

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3109

> <KregionPAH_Count>
0

> <Molecular_Weight>
292.41488

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5506
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
M  END
> <Name>
Molecule5506

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5579

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3252

> <KregionPAH_Count>
0

> <Molecular_Weight>
150.1745

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5507
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -9.0967    3.7462    0.0000 N   0  0  0
   -9.0947    5.2471    0.0000 C   0  0  0
  -10.3929    6.0001    0.0000 C   0  0  0
  -10.3912    7.2001    0.0000 O   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  8 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 16 21  1
 21 22  2
 13 22  1
M  END
> <Name>
Molecule5507

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5580

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1240

> <KregionPAH_Count>
0

> <Molecular_Weight>
300.35559

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5510
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 Br  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -2.5955   -2.7031    0.0000 Br  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  7 10  2
  3 10  1
M  END
> <Name>
Molecule5510

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5583

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
941

> <KregionPAH_Count>
0

> <Molecular_Weight>
263.95712

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5513
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
    3.8574   -1.6113    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
 12 13  2
  4 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  2 19  1
 14 19  1
M  END
> <Name>
Molecule5513

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5586

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2114

> <KregionPAH_Count>
0

> <Molecular_Weight>
242.31446

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5514
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.8218   -2.1229    0.0000 O   0  5  0
    1.6281   -2.2462    0.0000 N   0  3  0
    1.1385   -3.3418    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 N   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 S   0  0  0
   -2.6408    0.8580    0.0000 N   0  0  0
   -3.7580   -0.1251    0.0000 C   0  0  0
   -5.0368    0.6589    0.0000 C   0  0  0
   -4.6863    2.1174    0.0000 N   0  0  0
   -5.6614    3.2549    0.0000 C   0  0  0
   -5.2625    4.3866    0.0000 O   0  0  0
   -7.1368    2.9796    0.0000 C   0  0  0
   -7.9178    3.8906    0.0000 Cl  0  0  0
   -7.5356    1.8478    0.0000 Cl  0  0  0
   -3.1909    2.2347    0.0000 C   0  0  0
   -2.5573    3.2538    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  4  8  1
  7  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 13 15  1
 15 16  1
 15 17  1
 12 18  1
  9 18  1
 18 19  2
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule5514

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5587

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3446

> <KregionPAH_Count>
0

> <Molecular_Weight>
325.12864

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5515
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
    2.5972    1.5031    0.0000 N   0  3  0
    2.5955    2.7031    0.0000 O   0  0  0
    3.6375    0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  2
  9 11  1
  3 12  1
 12 13  2
 12 14  1
M  CHG  4   9   1  11  -1  12   1  14  -1
M  END
> <Name>
Molecule5515

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5589

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1569

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.14818

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule5518
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.0907   -2.3426    0.0000 O   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.0825    2.3453    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  3
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  3
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  6  4  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 11 10  1
 11  2  1
  6 11  1
M  END
> <Name>
Molecule5518

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5592

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
651

> <KregionPAH_Count>
0

> <Molecular_Weight>
151.16256

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5519
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.1955    0.2934    0.0000 C   0  0  0
    3.9511   -0.8815    0.0000 N   0  0  0
    4.9531   -1.9978    0.0000 C   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  0
    2.7343   -2.9815    0.0000 C   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  3
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  6  5  1
  6  2  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
M  END
> <Name>
Molecule5519

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5593

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4110

> <KregionPAH_Count>
0

> <Molecular_Weight>
162.23155

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5520
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    4.9360   -1.3500    0.0000 O   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    2.6015    2.7002    0.0000 O   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
  9 11  2
 11 12  1
 12 13  1
 12 14  2
  7 14  1
 14 15  1
 15 16  2
 15 17  1
  5 17  1
 17 18  2
  2 18  1
M  END
> <Name>
Molecule5520

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5594

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1646

> <KregionPAH_Count>
0

> <Molecular_Weight>
244.19961

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5521
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 S   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
  4 10  1
 10 11  1
M  END
> <Name>
Molecule5521

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5595

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3159

> <KregionPAH_Count>
0

> <Molecular_Weight>
206.0923

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5524
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -2.2935    3.7700    0.0000 C   0  0  0
   -0.9971    3.0138    0.0000 O   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 S   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -2.2878    5.2708    0.0000 C   0  0  3
   -3.0306    6.4828    0.0000 C   0  0  0
   -1.5306    6.4739    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  1
  3 11  1
  7 11  2
 12  1  1
 12 13  1
 13 14  1
 12 14  1
M  END
> <Name>
Molecule5524

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5598

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1660

> <KregionPAH_Count>
0

> <Molecular_Weight>
207.24896

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5527
  MOLSOFT 08121118112D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
    2.5972    1.5031    0.0000 N   0  3  0
    2.5955    2.7031    0.0000 O   0  0  0
    3.6375    0.9049    0.0000 O   0  5  0
    2.5951   -3.0039    0.0000 N   0  3  0
    3.6331   -3.6060    0.0000 O   0  0  0
    1.5548   -3.6021    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
  9 11  1
  6 12  1
 12 13  2
 12 14  1
  4 15  1
 15 16  2
 15 17  1
  2 18  1
 18 19  2
 18 20  1
M  CHG  8   9   1  11  -1  12   1  14  -1  15   1  17  -1  18   1  20  -1
M  END
> <Name>
Molecule5527

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5601

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
754

> <KregionPAH_Count>
0

> <Molecular_Weight>
287.1433

> <N_nitro_Count>
1

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
3

> <triazene_Count>
0

$$$$
Molecule5528
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
M  END
> <Name>
Molecule5528

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5602

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2727

> <KregionPAH_Count>
0

> <Molecular_Weight>
73.13684

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5529
  MOLSOFT 08121118112D

  5  5  0  0  0  0  0  0  0  0999 V2000
   -3.0804   -0.5737    0.0000 O   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  2
  3  2  1
  3  4  1
  4  5  1
  3  5  1
M  END
> <Name>
Molecule5529

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5603

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3156

> <KregionPAH_Count>
0

> <Molecular_Weight>
72.06265

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5531
  MOLSOFT 08121118112D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.5984   -2.7004    0.0000 C   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    1.5595   -2.1002    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  3
   -6.6212    1.4476    0.0000 C   0  0  0
   -5.8711    2.7466    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8990   -0.7508    0.0000 C   0  0  0
    5.1976   -1.5016    0.0000 C   0  0  0
    6.4971   -0.7525    0.0000 C   0  0  0
    6.4980    0.7475    0.0000 C   0  0  0
    7.7967    1.4998    0.0000 O   0  0  0
    7.7955    3.0006    0.0000 C   0  0  0
    9.0942    3.7529    0.0000 C   0  0  3
    9.7659    5.0058    0.0000 C   0  0  0
   10.5150    3.7062    0.0000 O   0  0  0
    5.1995    1.4984    0.0000 C   0  0  0
    3.9000    0.7492    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
 10  9  1
 10 11  1
 11 12  1
 10 12  1
  7 13  1
 13 14  2
  4 14  1
  2 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  1
 21 20  1
 21 22  1
 22 23  1
 21 23  1
 18 24  1
 24 25  2
 15 25  1
M  END
> <Name>
Molecule5531

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5605

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1591

> <KregionPAH_Count>
0

> <Molecular_Weight>
340.41285

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
2

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5532
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -6.8980   -2.9766    0.0000 O   0  5  0
   -5.7147   -3.1760    0.0000 N   0  3  0
   -5.2961   -4.3007    0.0000 O   0  0  0
   -4.7600   -2.0200    0.0000 C   0  0  0
   -5.3500   -0.4500    0.0000 C   0  0  0
   -4.2800    0.8100    0.0000 C   0  0  0
   -2.6100    0.5500    0.0000 C   0  0  0
   -2.0200   -1.0200    0.0000 C   0  0  0
   -3.1100   -2.3100    0.0000 C   0  0  0
   -0.3600   -0.8700    0.0000 C   0  0  0
    0.7400   -1.8100    0.0000 C   0  0  0
    2.1200   -1.3000    0.0000 C   0  0  0
    3.2500   -2.2500    0.0000 C   0  0  0
    4.6300   -1.7400    0.0000 C   0  0  0
    4.8800   -0.2800    0.0000 C   0  0  0
    3.7600    0.6200    0.0000 C   0  0  0
    2.3700    0.1300    0.0000 C   0  0  0
    1.2500    1.0500    0.0000 C   0  0  0
    1.4900    2.5000    0.0000 C   0  0  0
    0.3600    3.4500    0.0000 C   0  0  0
   -0.9900    2.9400    0.0000 C   0  0  0
   -1.2400    1.4800    0.0000 C   0  0  0
   -0.1300    0.5600    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
  7 22  1
 22 23  2
 10 23  1
 18 23  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule5532

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5606

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1583

> <KregionPAH_Count>
0

> <Molecular_Weight>
297.30683

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5533
  MOLSOFT 08121118112D

 33 36  0  0  0  0  0  0  0  0999 V2000
    4.3122   -4.1184    0.0000 C   0  0  0
    3.2722   -3.5199    0.0000 N   0  0  0
    2.2340   -4.1217    0.0000 C   0  0  0
    3.2691   -2.0191    0.0000 C   0  0  3
    1.9711   -1.2660    0.0000 C   0  0  3
    0.6891   -2.0191    0.0000 C   0  0  3
    0.6923   -3.2191    0.0000 O   0  0  0
   -0.6089   -1.2660    0.0000 C   0  0  3
   -0.6089    0.2243    0.0000 C   0  0  0
    0.6891    0.9935    0.0000 C   0  0  0
    0.6923    2.1935    0.0000 O   0  0  0
    1.9711    0.2243    0.0000 C   0  0  3
    1.9743    1.4243    0.0000 O   0  0  0
    3.2691    0.9935    0.0000 C   0  0  0
    4.5671    0.2243    0.0000 C   0  0  0
    5.8752    0.9603    0.0000 C   0  0  0
    6.9081    0.3494    0.0000 O   0  0  0
    5.8883    2.1603    0.0000 N   0  0  0
    4.5671   -1.2660    0.0000 C   0  0  0
    5.6070   -1.8648    0.0000 O   0  0  0
    3.2691    2.1935    0.0000 O   0  0  0
   -1.9070    0.9935    0.0000 C   0  0  0
   -1.9070    2.1935    0.0000 O   0  0  0
   -3.2050    0.2243    0.0000 C   0  0  0
   -4.5030    0.9935    0.0000 C   0  0  0
   -4.5030    2.1935    0.0000 O   0  0  0
   -5.8010    0.2243    0.0000 C   0  0  0
   -5.8010   -1.2660    0.0000 C   0  0  0
   -4.5030   -2.0191    0.0000 C   0  0  0
   -3.2050   -1.2660    0.0000 C   0  0  0
   -1.9070   -2.0191    0.0000 C   0  0  3
   -0.8540   -2.5946    0.0000 C   0  0  0
   -2.9599   -2.5948    0.0000 O   0  0  0
  1  2  1
  2  3  1
  4  2  1
  4  5  1
  5  6  1
  6  7  1
  6  8  1
  8  9  1
  9 10  2
 10 11  1
 12 10  1
  5 12  1
 12 13  1
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 16 18  1
 15 19  1
  4 19  1
 19 20  2
 14 21  1
  9 22  1
 22 23  2
 22 24  1
 24 25  2
 25 26  1
 25 27  1
 27 28  2
 28 29  1
 29 30  2
 24 30  1
 31 30  1
  8 31  1
 31 32  1
 31 33  1
M  END
> <Name>
Molecule5533

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5607

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4208

> <KregionPAH_Count>
0

> <Molecular_Weight>
460.43395

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5534
  MOLSOFT 08121118112D

  7  8  0  0  0  0  0  0  0  0999 V2000
   -0.7641   -1.6329    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
   -2.0674    0.3066    0.0000 C   0  0  3
   -3.4875    0.2438    0.0000 C   0  0  0
   -2.7532    1.5517    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  2  4  1
  2  5  1
  5  6  1
  6  7  1
  5  7  1
M  END
> <Name>
Molecule5534

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5608

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1515

> <KregionPAH_Count>
0

> <Molecular_Weight>
100.11582

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
2

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5535
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  5  8  1
  8  9  2
  2  9  1
M  END
> <Name>
Molecule5535

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5609

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3578

> <KregionPAH_Count>
0

> <Molecular_Weight>
140.61006

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5538
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.4994    0.4484    0.0000 C   0  0  0
    6.4990   -0.7516    0.0000 C   0  0  0
    5.4601   -0.1511    0.0000 C   0  0  0
    5.1988   -1.5012    0.0000 O   0  0  0
    3.8990   -0.7508    0.0000 O   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    2.5984   -2.7004    0.0000 C   0  0  0
    3.6377   -2.1009    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    7.7988   -1.5020    0.0000 C   0  0  0
    7.7988   -3.0021    0.0000 C   0  0  0
    9.0978   -3.7520    0.0000 C   0  0  0
   10.3968   -3.0020    0.0000 C   0  0  0
   10.3968   -1.5020    0.0000 C   0  0  0
    9.0978   -0.7520    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  6  8  1
  6  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
  2 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
M  END
> <Name>
Molecule5538

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5612

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
491

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.36608

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5539
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 Br  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Br  0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
M  END
> <Name>
Molecule5539

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5613

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3818

> <KregionPAH_Count>
0

> <Molecular_Weight>
217.88714

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5541
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
   -1.0335   -4.9508    0.0000 Cl  0  0  0
   -1.1637   -3.7578    0.0000 C   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  0
   -3.6811    0.3133    0.0000 C   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    1.1095   -0.5221    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
  3 17  1
 17 18  2
  6 18  1
 10 18  1
M  END
> <Name>
Molecule5541

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5615

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3797

> <KregionPAH_Count>
0

> <Molecular_Weight>
250.72224

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5542
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 N   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  2
  5 14  1
 14 15  1
  2 15  2
M  END
> <Name>
Molecule5542

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5617

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2912

> <KregionPAH_Count>
0

> <Molecular_Weight>
195.21996

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5544
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
M  END
> <Name>
Molecule5544

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5619

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1742

> <KregionPAH_Count>
0

> <Molecular_Weight>
116.11522

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5545
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
    5.2000   -1.2000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
M  END
> <Name>
Molecule5545

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5620

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1188

> <KregionPAH_Count>
0

> <Molecular_Weight>
114.1424

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5549
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    7.1107   -2.5417    0.0000 C   0  0  0
    6.3505   -1.2485    0.0000 C   0  0  0
    4.8506   -1.2602    0.0000 N   0  0  0
    4.1108   -2.5652    0.0000 C   0  0  0
    4.8709   -3.8583    0.0000 C   0  0  0
    6.3709   -3.8465    0.0000 O   0  0  0
    4.0872    0.0320    0.0000 S   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 S   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  1  6  1
  3  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
  8 16  1
M  END
> <Name>
Molecule5549

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5625

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2506

> <KregionPAH_Count>
0

> <Molecular_Weight>
252.35578

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5550
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -1.2089   -3.2403    0.0000 C   0  0  0
   -1.1982   -2.0403    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  3
   -3.7982   -2.0150    0.0000 C   0  0  0
   -5.0910   -1.2526    0.0000 C   0  0  0
   -6.1360   -1.8424    0.0000 O   0  0  0
   -5.0795   -0.0527    0.0000 O   0  0  0
   -3.7006   -0.6045    0.0000 O   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    0.0000   -2.5190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  3  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
  3 12  1
 12 13  1
 13 14  1
 13 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 11 20  1
 15 20  1
M  END
> <Name>
Molecule5550

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5626

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3355

> <KregionPAH_Count>
0

> <Molecular_Weight>
273.32696

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5551
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2609    1.3502    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 S   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  5  2  1
  5  6  1
  5  7  1
  7  8  2
  7  9  1
M  END
> <Name>
Molecule5551

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
333

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5627

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
149.21134

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5552
  MOLSOFT 08121118112D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -5.1634    9.4686    0.0000 C   0  0  0
   -5.1681    8.2686    0.0000 C   0  0  0
   -6.2098    7.6730    0.0000 C   0  0  0
   -3.8717    7.5123    0.0000 N   0  0  0
   -3.8775    6.0115    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  3
   -1.5395    5.8509    0.0000 O   0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  3
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    3.8942   -1.4964    0.0000 O   0  0  0
    5.1929   -0.7441    0.0000 N   0  3  0
    6.2333   -1.3420    0.0000 O   0  0  0
    5.1908    0.4559    0.0000 O   0  5  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 16 15  1
 16 17  1
 17 18  1
 18 19  1
 10 19  1
 14 19  2
 16 20  1
 20 21  1
 21 22  2
 21 23  1
M  CHG  2  21   1  23  -1
M  END
> <Name>
Molecule5552

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5628

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2903

> <KregionPAH_Count>
0

> <Molecular_Weight>
326.34497

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5553
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  2  7  1
M  END
> <Name>
Molecule5553

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5629

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3908

> <KregionPAH_Count>
0

> <Molecular_Weight>
98.14299

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5554
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 Cl  0  0  0
    6.5030    2.2508    0.0000 N   0  0  0
    7.5431    2.8494    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  1
  9 10  1
  7 11  1
 11 12  2
M  END
> <Name>
Molecule5554

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5630

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
426

> <KregionPAH_Count>
0

> <Molecular_Weight>
214.04986

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
2

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5557
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -3.9579   -3.4569    0.0000 O   0  0  0
   -4.9980   -2.8585    0.0000 C   0  0  0
   -4.9998   -1.3577    0.0000 N   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -6.2964   -3.6113    0.0000 C   0  0  0
   -6.2968   -5.1114    0.0000 C   0  0  0
   -7.5960   -5.8611    0.0000 C   0  0  0
   -8.8949   -5.1108    0.0000 C   0  0  0
   -8.8946   -3.6108    0.0000 C   0  0  0
   -7.5954   -2.8611    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  7 15  1
 10 15  1
  8 16  2
  4 16  1
  2 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
M  END
> <Name>
Molecule5557

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5633

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1242

> <KregionPAH_Count>
0

> <Molecular_Weight>
285.3392

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5559
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -6.2488    8.0983    0.0000 C   0  0  0
   -5.2087    7.4998    0.0000 N   0  0  0
   -4.1706    8.1016    0.0000 C   0  0  0
   -5.2057    5.9989    0.0000 C   0  0  0
   -3.9048    5.2504    0.0000 C   0  0  0
   -3.9017    3.7496    0.0000 N   0  0  0
   -2.6009    3.0010    0.0000 C   0  0  0
   -1.5627    3.6028    0.0000 O   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
 20 21  1
 21 22  1
  9 22  1
 13 22  2
M  END
> <Name>
Molecule5559

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5635

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
701

> <KregionPAH_Count>
0

> <Molecular_Weight>
297.35166

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5564
  MOLSOFT 08121118112D

 15 14  0  0  0  0  0  0  0  0999 V2000
    7.8063    4.1994    0.0000 C   0  0  0
    7.8039    2.9994    0.0000 O   0  0  0
    6.5030    2.2508    0.0000 C   0  0  0
    5.4649    2.8526    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    5.2000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 S   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    1.3000    1.9500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Br  0  0  0
    7.7999    0.0000    0.0000 N   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 O   0  0  0
    9.0999    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  5  3  1
  5  6  1
  6  7  1
  7  8  1
  9  8  1
  9 10  1
  9 11  1
  5 12  1
 12 13  1
 13 14  2
 13 15  1
M  END
> <Name>
Molecule5564

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5640

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
984

> <KregionPAH_Count>
0

> <Molecular_Weight>
298.19723

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5566
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -6.2488    8.0983    0.0000 C   0  0  0
   -5.2087    7.4998    0.0000 N   0  0  0
   -4.1706    8.1016    0.0000 C   0  0  0
   -5.2057    5.9989    0.0000 C   0  0  0
   -3.9048    5.2504    0.0000 C   0  0  0
   -3.9017    3.7496    0.0000 N   0  0  0
   -2.6009    3.0010    0.0000 C   0  0  0
   -1.5627    3.6028    0.0000 O   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  1
 14 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 16 21  1
 21 22  2
 22 23  1
  9 23  1
 13 23  2
M  END
> <Name>
Molecule5566

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5642

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3903

> <KregionPAH_Count>
0

> <Molecular_Weight>
308.37759

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5567
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  5  8  1
  8  9  2
  2  9  1
  9 10  1
 10 11  2
 10 12  1
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule5567

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5643

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2440

> <KregionPAH_Count>
0

> <Molecular_Weight>
168.15002

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5568
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.0432    3.5993    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  5  8  2
  8  9  1
  9 10  2
  3 10  1
 10 11  1
M  END
> <Name>
Molecule5568

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5644

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3173

> <KregionPAH_Count>
0

> <Molecular_Weight>
150.1745

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5569
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.0337    3.6184    0.0000 C   0  0  0
   -0.9971    3.0138    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
    4.0872    0.0382    0.0000 C   0  0  3
    4.7008   -0.9930    0.0000 O   0  0  0
    4.8208    1.3475    0.0000 C   0  0  0
    6.3215    1.3677    0.0000 N   0  0  0
    7.0552    2.6770    0.0000 C   0  0  0
    8.2551    2.6932    0.0000 C   0  0  0
    7.6413    3.7241    0.0000 C   0  0  0
    6.4416    3.7083    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  1
  3 11  1
  7 11  2
 12  9  1
 12 13  1
 12 14  1
 14 15  1
 15 16  1
 16 17  1
 16 18  1
 16 19  1
M  END
> <Name>
Molecule5569

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5645

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3406

> <KregionPAH_Count>
0

> <Molecular_Weight>
261.35931

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5572
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 10 12  1
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule5572

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5648

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
988

> <KregionPAH_Count>
0

> <Molecular_Weight>
165.14608

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5573
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -3.3560    1.3452    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 S   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
    4.0896    0.0290    0.0000 C   0  0  0
    4.9234    1.2700    0.0000 C   0  0  0
    6.4199    1.1671    0.0000 C   0  0  0
    7.0791   -0.1803    0.0000 C   0  0  0
    8.2762   -0.2625    0.0000 N   0  0  0
    6.2418   -1.4248    0.0000 C   0  0  0
    4.7453   -1.3220    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  5  9  1
  9 10  2
  2 10  1
  7 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 11 17  1
M  END
> <Name>
Molecule5573

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5649

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
918

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.32348

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5576
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.0907   -2.3426    0.0000 O   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  2 10  2
  5 10  1
M  END
> <Name>
Molecule5576

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5652

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1761

> <KregionPAH_Count>
0

> <Molecular_Weight>
134.13534

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5578
  MOLSOFT 08121118112D

 32 39  0  0  0  0  0  0  0  0999 V2000
    4.0558    1.3303    0.0000 O   0  0  0
    3.2239    0.4655    0.0000 C   0  0  0
    1.7757    0.8448    0.0000 C   0  0  0
    1.3964    2.2929    0.0000 C   0  0  0
    0.0000    2.6549    0.0000 C   0  0  0
   -1.1378    1.6205    0.0000 C   0  0  0
   -2.5860    2.0171    0.0000 C   0  0  0
   -3.2756    3.3273    0.0000 N   0  0  0
   -4.7582    3.1032    0.0000 C   0  0  0
   -5.9995    3.9824    0.0000 C   0  0  0
   -7.3787    3.3618    0.0000 C   0  0  0
   -7.5511    1.8791    0.0000 C   0  0  0
   -6.3443    0.9654    0.0000 C   0  0  0
   -4.9306    1.6205    0.0000 C   0  0  0
   -3.6204    0.9482    0.0000 N   0  0  0
   -3.2411   -0.4827    0.0000 C   0  0  0
   -4.0836   -1.3372    0.0000 O   0  0  0
   -1.7929   -0.8448    0.0000 C   0  0  0
   -1.4482   -2.3101    0.0000 C   0  0  0
    0.0517   -2.6549    0.0000 C   0  0  0
    1.1206   -1.6205    0.0000 C   0  0  0
    2.5687   -2.0515    0.0000 C   0  0  0
    3.2928   -3.3445    0.0000 N   0  0  0
    4.7754   -3.0859    0.0000 C   0  0  0
    5.9822   -3.9824    0.0000 C   0  0  0
    7.3442   -3.3790    0.0000 C   0  0  0
    7.5511   -1.8791    0.0000 C   0  0  0
    6.3615   -0.9482    0.0000 C   0  0  0
    4.9478   -1.5861    0.0000 C   0  0  0
    3.6376   -0.8965    0.0000 N   0  0  0
    0.7413   -0.1724    0.0000 C   0  0  0
   -0.7241    0.1724    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
  7 15  1
 15 16  1
 16 17  2
 16 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 27 28  1
 28 29  2
 24 29  1
 29 30  1
  2 30  1
 22 30  1
 21 31  1
  3 31  1
 31 32  2
  6 32  1
 18 32  1
M  END
> <Name>
Molecule5578

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5654

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
676

> <KregionPAH_Count>
0

> <Molecular_Weight>
412.39908

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5579
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 N   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 10 15  1
 15 16  2
 16 17  1
 17 18  2
  4 18  1
  9 18  1
M  END
> <Name>
Molecule5579

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5655

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
700

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.27594

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5580
  MOLSOFT 08121118112D

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.0611    1.7728    0.0000 O   0  5  0
    3.2881    0.8549    0.0000 N   0  3  0
    3.6969   -0.2733    0.0000 O   0  0  0
    1.8106    1.1186    0.0000 C   0  0  0
    1.2976    2.5281    0.0000 C   0  0  0
   -0.1796    2.7886    0.0000 C   0  0  0
   -1.1438    1.6395    0.0000 C   0  0  0
   -2.4451    2.3873    0.0000 N   0  0  0
   -3.7438    1.6350    0.0000 C   0  0  0
   -4.7120    2.7807    0.0000 C   0  0  0
   -6.1883    2.5151    0.0000 C   0  0  0
   -6.6965    1.1038    0.0000 C   0  0  0
   -5.7283   -0.0419    0.0000 C   0  0  0
   -4.2520    0.2236    0.0000 C   0  0  0
   -3.7368   -1.1860    0.0000 N   0  3  0
   -4.5063   -2.1068    0.0000 O   0  0  0
   -2.5546   -1.3924    0.0000 O   0  5  0
   -8.1730    0.8350    0.0000 N   0  3  0
   -8.5780   -0.2946    0.0000 O   0  0  0
   -8.9492    1.7502    0.0000 O   0  5  0
   -4.2065    4.1938    0.0000 N   0  3  0
   -4.9824    5.1093    0.0000 O   0  0  0
   -3.0259    4.4084    0.0000 O   0  5  0
   -0.6308    0.2300    0.0000 C   0  0  0
    0.8465   -0.0305    0.0000 C   0  0  0
   -1.5931   -0.9217    0.0000 N   0  3  0
   -1.1811   -2.0488    0.0000 O   0  0  0
   -2.7752   -0.7154    0.0000 O   0  5  0
   -0.6900    4.2000    0.0000 N   0  3  0
    0.0826    5.1181    0.0000 O   0  0  0
   -1.8714    4.4104    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
 15 16  2
 15 17  1
 12 18  1
 18 19  2
 18 20  1
 10 21  1
 21 22  2
 21 23  1
  7 24  1
 24 25  2
  4 25  1
 24 26  1
 26 27  2
 26 28  1
  6 29  1
 29 30  2
 29 31  1
M  CHG  8   1  -1   2   1  15   1  17  -1  18   1  20  -1  21   1  23  -1
M  CHG  4  26   1  28  -1  29   1  31  -1
M  END
> <Name>
Molecule5580

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5656

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1431

> <KregionPAH_Count>
0

> <Molecular_Weight>
439.20779

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
6

> <triazene_Count>
0

$$$$
Molecule5582
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -5.7645   -1.7275    0.0000 O   0  5  0
   -4.7184   -2.3153    0.0000 N   0  3  0
   -4.7047   -3.5152    0.0000 O   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  7 16  1
 11 16  1
  8 17  2
  4 17  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule5582

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5658

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2718

> <KregionPAH_Count>
0

> <Molecular_Weight>
225.24264

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5584
  MOLSOFT 08121118112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    8.8387   -0.8872    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  0
   -2.6131   -7.4988    0.0000 C   0  0  0
   -3.9147   -8.2443    0.0000 C   0  0  0
   -5.2111   -7.4898    0.0000 C   0  0  0
   -5.2060   -5.9898    0.0000 C   0  0  0
   -3.9043   -5.2443    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
 14 16  1
 16 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
M  END
> <Name>
Molecule5584

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5660

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1630

> <KregionPAH_Count>
0

> <Molecular_Weight>
312.3597

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5586
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    2.3394    0.1503    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
M  END
> <Name>
Molecule5586

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5662

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1046

> <KregionPAH_Count>
0

> <Molecular_Weight>
59.11026

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5591
  MOLSOFT 08121118112D

 51 59  0  0  0  0  0  0  0  0999 V2000
    3.8969    0.4545    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -3.6373   -0.9000    0.0000 O   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
   -1.2990   -5.2500    0.0000 C   0  0  0
   -2.5981   -6.0000    0.0000 C   0  0  0
   -3.8971   -5.2500    0.0000 C   0  0  0
   -5.3228   -5.7136    0.0000 C   0  0  0
   -5.9319   -7.0831    0.0000 C   0  0  0
   -7.4237   -7.2399    0.0000 C   0  0  0
   -8.0313   -8.6123    0.0000 N   0  0  0
   -7.1474   -9.8252    0.0000 C   0  0  0
   -5.9542   -9.6977    0.0000 O   0  0  0
   -7.7551  -11.1975    0.0000 C   0  0  0
   -6.8734  -12.4111    0.0000 C   0  0  0
   -7.4835  -13.7814    0.0000 C   0  0  0
   -8.9753  -13.9383    0.0000 C   0  0  0
   -9.8570  -12.7248    0.0000 C   0  0  0
   -9.2469  -11.3544    0.0000 C   0  0  0
   -8.3054   -6.0264    0.0000 C   0  0  0
   -9.7972   -6.1832    0.0000 C   0  0  0
  -10.2853   -7.2795    0.0000 O   0  0  0
  -10.6789   -4.9697    0.0000 C   0  0  0
  -12.1706   -5.1265    0.0000 C   0  0  0
  -13.0523   -3.9129    0.0000 C   0  0  0
  -12.4422   -2.5426    0.0000 C   0  0  0
  -10.9504   -2.3858    0.0000 C   0  0  0
  -10.0687   -3.5994    0.0000 C   0  0  0
   -8.5770   -3.4426    0.0000 C   0  0  0
   -8.0889   -2.3463    0.0000 O   0  0  0
   -7.6953   -4.6561    0.0000 C   0  0  0
   -6.2045   -4.5000    0.0000 C   0  0  0
   -5.3228   -3.2865    0.0000 N   0  0  0
   -3.8971   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    1.0392   -3.6000    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    6.4994   -0.7432    0.0000 C   0  0  0
    7.7985   -1.4932    0.0000 C   0  0  0
    7.7985   -2.9932    0.0000 C   0  0  0
    6.4995   -3.7432    0.0000 C   0  0  0
    5.2004   -2.9933    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  1
 19 20  1
 20 21  2
 20 22  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 22 27  1
 18 28  2
 28 29  1
 29 30  2
 29 31  1
 31 32  2
 32 33  1
 33 34  2
 34 35  1
 35 36  2
 31 36  1
 36 37  1
 37 38  2
 37 39  1
 28 39  1
 39 40  2
 16 40  1
 40 41  1
 41 42  1
 11 42  1
 15 42  2
 12 43  1
 43 44  2
 43 45  1
  4 45  1
  8 45  2
  2 46  1
 46 47  2
 47 48  1
 48 49  2
 49 50  1
 50 51  2
 46 51  1
M  END
> <Name>
Molecule5591

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
2

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5667

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3768

> <KregionPAH_Count>
0

> <Molecular_Weight>
665.64852

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
5

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5592
  MOLSOFT 08121118112D

  8  9  0  0  0  0  0  0  0  0999 V2000
   -3.3407   -0.4229    0.0000 C   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
   -4.6420   -1.1706    0.0000 C   0  0  3
   -6.0628   -1.1248    0.0000 C   0  0  0
   -5.3129   -2.4239    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  3  5  1
  6  1  1
  6  7  1
  7  8  1
  6  8  1
M  END
> <Name>
Molecule5592

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5668

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2936

> <KregionPAH_Count>
0

> <Molecular_Weight>
114.1424

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
2

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5594
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  8 11  1
 11 12  2
 11 13  1
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule5594

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5670

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1689

> <KregionPAH_Count>
0

> <Molecular_Weight>
180.16072

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5595
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 Cl  0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  7 12  1
 12 13  2
 13 14  1
  5 14  1
 14 15  2
  2 15  1
M  END
> <Name>
Molecule5595

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5671

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
783

> <KregionPAH_Count>
0

> <Molecular_Weight>
212.67425

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5597
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    4.7737    1.4291    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 N   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    4.7737   -1.2093    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
 11 12  1
  4 12  1
 12 13  2
 13 14  1
  2 14  2
 14 15  1
M  END
> <Name>
Molecule5597

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5673

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
953

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.23584

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5598
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4978    0.0000 C   0  0  0
   -3.8991    0.7455    0.0000 N   0  0  0
   -3.8934   -0.7554    0.0000 C   0  0  0
   -2.5913   -1.5017    0.0000 C   0  0  0
   -2.5857   -3.0025    0.0000 N   0  0  0
   -1.5446   -3.5993    0.0000 C   0  0  0
   -3.6229   -3.6061    0.0000 C   0  0  0
   -5.2003    1.4933    0.0000 C   0  0  0
   -5.2076    2.9933    0.0000 N   0  0  0
   -6.5102    3.7370    0.0000 C   0  0  0
   -7.8056    2.9808    0.0000 C   0  0  0
   -7.7984    1.4808    0.0000 C   0  0  0
   -6.4958    0.7371    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 11 13  1
  8 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
  6 20  1
 20 21  2
  3 21  1
M  END
> <Name>
Molecule5598

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5674

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4306

> <KregionPAH_Count>
0

> <Molecular_Weight>
286.37208

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5599
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 Br  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 N   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
M  END
> <Name>
Molecule5599

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5675

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1628

> <KregionPAH_Count>
0

> <Molecular_Weight>
151.98984

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5600
  MOLSOFT 08121118112D

 17 20  0  0  0  0  0  0  0  0999 V2000
   -4.9316   -0.7519    0.0000 N   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 14 16  1
  4 16  1
 16 17  2
  7 17  1
 11 17  1
M  END
> <Name>
Molecule5600

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5676

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3442

> <KregionPAH_Count>
2

> <Molecular_Weight>
217.26524

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5603
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 I   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
M  END
> <Name>
Molecule5603

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5679

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3750

> <KregionPAH_Count>
0

> <Molecular_Weight>
184.96373

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5604
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  2  9  1
  9 10  1
 10 11  2
 10 12  1
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule5604

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5680

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2605

> <KregionPAH_Count>
0

> <Molecular_Weight>
167.16526

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5605
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.2535   -9.7611    0.0000 C   0  0  0
    1.5502   -8.7888    0.0000 C   0  0  0
    0.3565   -8.9122    0.0000 C   0  0  0
    2.1626   -7.4186    0.0000 C   0  0  0
    1.2830   -6.2026    0.0000 N   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    3.0890   -4.7091    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 N   0  3  0
   -1.0432    3.3727    0.0000 O   0  0  0
    1.0350    3.3761    0.0000 O   0  5  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 10 14  2
 12 15  1
 15 16  2
 15 17  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule5605

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5681

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1082

> <KregionPAH_Count>
0

> <Molecular_Weight>
238.23986

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5606
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    6.5125    1.9243    0.0000 C   0  0  0
    5.3125    1.9297    0.0000 C   0  0  0
    4.5555    0.6338    0.0000 C   0  0  0
    3.0570    0.6403    0.0000 N   0  0  0
    2.1895    1.8383    0.0000 C   0  0  0
    0.7849    1.3839    0.0000 C   0  0  0
   -0.4751    2.1275    0.0000 C   0  0  0
   -1.7557    1.3839    0.0000 C   0  0  3
   -1.7557    0.0000    0.0000 C   0  0  3
   -3.0570   -0.8262    0.0000 C   0  0  0
   -4.3376    0.0000    0.0000 C   0  0  3
   -5.3914   -0.5742    0.0000 C   0  0  0
   -4.3376    1.3839    0.0000 C   0  0  0
   -3.0570    2.1275    0.0000 N   0  0  0
   -3.0671    3.6284    0.0000 C   0  0  0
   -3.0752    4.8284    0.0000 N   0  0  0
   -0.4751   -0.8262    0.0000 C   0  0  0
   -0.4338   -2.3134    0.0000 C   0  0  0
    0.8262   -3.0570    0.0000 C   0  0  0
    2.4993   -1.9623    0.0000 C   0  0  0
    2.1895   -0.5370    0.0000 C   0  0  0
    0.8056    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  8  7  1
  8  9  1
  9 10  1
 11 10  1
 11 12  1
 11 13  1
 13 14  1
  8 14  1
 14 15  1
 15 16  3
  9 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
  4 21  1
 21 22  2
  6 22  1
 17 22  1
M  END
> <Name>
Molecule5606

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5682

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2498

> <KregionPAH_Count>
0

> <Molecular_Weight>
293.40602

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5608
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.9616   -2.2794    0.0000 C   0  0  0
    6.3513   -1.2462    0.0000 O   0  0  0
    4.8506   -1.2602    0.0000 C   0  0  0
    4.2606   -2.3052    0.0000 O   0  0  0
    4.0872    0.0320    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
   -3.6187   -1.4919    0.0000 C   0  0  0
   -4.6549   -0.8867    0.0000 O   0  0  0
   -3.6267   -2.9927    0.0000 C   0  0  0
   -4.9282   -3.7385    0.0000 C   0  0  0
   -4.9331   -5.2385    0.0000 C   0  0  0
   -3.6365   -5.9928    0.0000 C   0  0  0
   -2.3350   -5.2470    0.0000 C   0  0  0
   -2.3301   -3.7470    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
  6 14  2
 11 15  1
 15 16  2
 15 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
M  END
> <Name>
Molecule5608

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5684

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1139

> <KregionPAH_Count>
0

> <Molecular_Weight>
295.29272

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5609
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -0.5735    2.0500    0.0000 C   0  0  0
   -0.5700    0.8500    0.0000 C   0  0  0
    0.4392    0.2008    0.0000 C   0  0  0
   -0.5700   -0.7000    0.0000 C   0  0  0
   -2.9900   -0.7000    0.0000 C   0  0  3
   -4.2000   -1.4800    0.0000 C   0  0  0
   -5.4000   -0.7000    0.0000 C   0  0  0
   -6.7015   -1.4490    0.0000 C   0  0  0
   -6.7034   -2.6490    0.0000 O   0  0  0
   -5.4000    0.8500    0.0000 C   0  0  3
   -5.7700    2.5400    0.0000 C   0  0  0
   -4.2000    1.6300    0.0000 C   0  0  3
   -4.8261    0.6063    0.0000 C   0  0  0
   -2.9900    0.8500    0.0000 C   0  0  3
   -1.7900    1.6300    0.0000 C   0  0  0
   -6.8495    0.5011    0.0000 C   0  0  0
   -7.1852   -0.6509    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  5  4  1
  5  6  1
  6  7  2
  7  8  1
  8  9  1
 10  7  1
 10 11  1
 12 11  1
 10 12  1
 12 13  1
 12 14  1
  5 14  1
 14 15  1
  2 15  1
 10 16  1
 16 17  2
M  END
> <Name>
Molecule5609

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5685

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3230

> <KregionPAH_Count>
0

> <Molecular_Weight>
234.33398

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5612
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
  7 15  1
 15 16  2
  4 16  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule5612

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5688

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3318

> <KregionPAH_Count>
0

> <Molecular_Weight>
215.20476

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5613
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.8969    0.4545    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  3
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    6.2387   -0.8917    0.0000 O   0  0  0
    5.2024   -2.6932    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  8 10  1
 10 11  2
  4 11  1
 11 12  1
  2 13  1
 13 14  2
 13 15  1
M  END
> <Name>
Molecule5613

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5689

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3541

> <KregionPAH_Count>
0

> <Molecular_Weight>
269.50908

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5614
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 S   0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0
   -1.5548   -3.6021    0.0000 O   0  0  0
   -3.8933   -3.7570    0.0000 O   0  0  0
   -3.8912   -5.2578    0.0000 C   0  0  0
   -4.9292   -5.8600    0.0000 C   0  0  0
   -3.8889   -6.4578    0.0000 C   0  0  0
   -2.8509   -5.8560    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  1
 12 14  1
 12 15  1
  7 16  2
  2 16  1
M  END
> <Name>
Molecule5614

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5690

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2961

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.32193

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5618
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
    2.5972    1.5031    0.0000 N   0  3  0
    2.5955    2.7031    0.0000 O   0  0  0
    3.6375    0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
  9 11  1
  6 12  1
 12 13  2
 12 14  1
  4 15  1
 15 16  2
 15 17  1
M  CHG  6   9   1  11  -1  12   1  14  -1  15   1  17  -1
M  END
> <Name>
Molecule5618

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5694

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1718

> <KregionPAH_Count>
0

> <Molecular_Weight>
243.1305

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
3

> <triazene_Count>
0

$$$$
Molecule5619
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
    0.4556    3.2160    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 11 16  1
 16 17  2
 17 18  1
  9 18  1
 18 19  2
  2 19  1
  6 19  1
M  END
> <Name>
Molecule5619

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5695

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2055

> <KregionPAH_Count>
1

> <Molecular_Weight>
242.31446

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5622
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
M  END
> <Name>
Molecule5622

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5698

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3632

> <KregionPAH_Count>
0

> <Molecular_Weight>
136.19428

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5623
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    3.2676   -2.7548    0.0000 N   0  0  0
    4.0197   -1.4569    0.0000 C   0  0  3
    2.5987   -1.5004    0.0000 C   0  0  3
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    5.3083   -0.6878    0.0000 C   0  0  0
    5.8327    0.6954    0.0000 C   0  0  0
    7.3130    0.9379    0.0000 C   0  0  0
    8.2631   -0.2228    0.0000 C   0  0  0
    7.7330   -1.6260    0.0000 C   0  0  0
    6.2527   -1.8685    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  1  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  2 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
M  END
> <Name>
Molecule5623

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5699

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4198

> <KregionPAH_Count>
0

> <Molecular_Weight>
195.25972

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5624
  MOLSOFT 08121118112D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -3.6410    3.5995    0.0000 C   0  0  0
   -2.6009    3.0010    0.0000 O   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0120   -3.0009    0.0000 N   0  0  0
    1.3173   -3.7417    0.0000 C   0  0  0
    1.3293   -5.2425    0.0000 C   0  0  0
    2.6346   -5.9832    0.0000 C   0  0  0
    2.6467   -7.4840    0.0000 N   0  0  0
    3.6903   -8.0763    0.0000 C   0  0  0
    1.6121   -8.0920    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.6009   -3.0010    0.0000 N   0  3  0
   -3.6410   -3.5995    0.0000 O   0  0  0
   -1.5627   -3.6028    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 13 15  1
  8 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 16 21  1
 21 22  2
 22 23  1
  3 23  1
  7 23  2
  6 24  1
 24 25  2
 24 26  1
M  CHG  2  24   1  26  -1
M  END
> <Name>
Molecule5624

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5700

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3000

> <KregionPAH_Count>
0

> <Molecular_Weight>
354.40298

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5625
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -4.7428    1.4191    0.0000 N   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -2.5225    3.0401    0.0000 N   0  3  0
   -3.5737    3.6189    0.0000 O   0  0  0
   -1.4959    3.6613    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
  5 13  1
 13 14  2
  2 14  1
 14 15  1
 15 16  2
 15 17  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule5625

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5701

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1332

> <KregionPAH_Count>
0

> <Molecular_Weight>
227.21876

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5627
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  2
M  END
> <Name>
Molecule5627

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5703

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3544

> <KregionPAH_Count>
0

> <Molecular_Weight>
58.03608

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
2

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5629
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  4  6  1
M  END
> <Name>
Molecule5629

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5705

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
588

> <KregionPAH_Count>
0

> <Molecular_Weight>
90.03488

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5630
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  3
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  3
   -3.8969   -0.4545    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.2387    0.8917    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 11 10  1
 11 12  1
 11 13  1
 13 14  1
  9 15  1
 15 16  2
  6 16  1
M  END
> <Name>
Molecule5630

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5706

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2252

> <KregionPAH_Count>
0

> <Molecular_Weight>
220.35376

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5631
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -1.4997    2.3811    0.0000 C   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  0
    3.2968    3.7367    0.0000 O   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  0
    0.8030   -0.3650    0.0000 C   0  0  0
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  1
  4  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 13 18  1
 18 19  2
  2 19  1
 10 19  1
M  END
> <Name>
Molecule5631

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5707

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3267

> <KregionPAH_Count>
0

> <Molecular_Weight>
246.30316

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5632
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
M  END
> <Name>
Molecule5632

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5708

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1495

> <KregionPAH_Count>
0

> <Molecular_Weight>
100.11582

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
2

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5633
  MOLSOFT 08121118112D

 37 41  0  0  0  0  0  0  0  0999 V2000
    5.8840    6.6881    0.0000 C   0  0  0
    5.8799    5.4881    0.0000 C   0  0  3
    4.5783    4.7426    0.0000 O   0  0  0
    4.5730    3.2426    0.0000 C   0  0  3
    5.8695    2.4881    0.0000 C   0  0  0
    7.1711    3.2336    0.0000 C   0  0  3
    8.2083    2.6300    0.0000 N   0  0  0
    7.1763    4.7336    0.0000 C   0  0  3
    8.2176    5.3300    0.0000 O   0  0  0
    3.2722    2.4940    0.0000 O   0  0  0
    3.2691    0.9935    0.0000 C   0  0  3
    4.5671    0.2243    0.0000 C   0  0  0
    4.5671   -1.2660    0.0000 C   0  0  3
    4.5389   -2.4656    0.0000 O   0  0  0
    3.2691   -2.0191    0.0000 C   0  0  0
    1.9711   -1.2660    0.0000 C   0  0  0
    0.6891   -2.0191    0.0000 C   0  0  0
    0.6923   -3.2191    0.0000 O   0  0  0
   -0.6089   -1.2660    0.0000 C   0  0  0
   -1.9070   -2.0191    0.0000 C   0  0  0
   -1.9070   -3.2191    0.0000 O   0  0  0
   -3.2050   -1.2660    0.0000 C   0  0  0
   -4.5030   -2.0191    0.0000 C   0  0  0
   -5.8010   -1.2660    0.0000 C   0  0  0
   -5.8010    0.2243    0.0000 C   0  0  0
   -4.5030    0.9935    0.0000 C   0  0  0
   -3.2050    0.2243    0.0000 C   0  0  0
   -1.9070    0.9935    0.0000 C   0  0  0
   -1.9070    2.1935    0.0000 O   0  0  0
   -0.6089    0.2243    0.0000 C   0  0  0
    0.6891    0.9935    0.0000 C   0  0  0
    0.6923    2.1935    0.0000 O   0  0  0
    1.9711    0.2243    0.0000 C   0  0  0
    5.8296   -0.4930    0.0000 C   0  0  0
    6.8694   -1.0919    0.0000 O   0  0  0
    5.8286    1.0079    0.0000 C   0  0  0
    6.8670    1.6092    0.0000 O   0  0  0
  2  1  1
  2  3  1
  4  3  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  2  8  1
  8  9  1
  4 10  1
 11 10  1
 11 12  1
 13 12  1
 13 14  1
 13 15  1
 15 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  1
 20 21  2
 20 22  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 22 27  1
 27 28  1
 28 29  2
 28 30  1
 19 30  2
 30 31  1
 31 32  1
 31 33  2
 11 33  1
 16 33  1
 13 34  1
 34 35  2
 34 36  1
 36 37  1
M  END
> <Name>
Molecule5633

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5709

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3295

> <KregionPAH_Count>
0

> <Molecular_Weight>
513.49327

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5636
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.9000    1.9500    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Cl  0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  2  6  1
  6  7  1
  7  8  1
M  END
> <Name>
Molecule5636

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5712

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
926

> <KregionPAH_Count>
0

> <Molecular_Weight>
156.05354

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
2

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5637
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  2 12  1
  7 12  1
M  END
> <Name>
Molecule5637

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5713

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3572

> <KregionPAH_Count>
0

> <Molecular_Weight>
158.15343

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5641
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 S   0  0  0
    3.9000    0.7500    0.0000 S   0  0  0
    5.2000    0.0000    0.0000 S   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 S   0  0  0
    7.7999    0.0000    0.0000 N   0  0  0
    8.8394    0.5997    0.0000 C   0  0  0
    7.7999   -1.2000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 10 12  1
M  END
> <Name>
Molecule5641

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5717

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3440

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.43288

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5642
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
M  END
> <Name>
Molecule5642

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5718

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
933

> <KregionPAH_Count>
0

> <Molecular_Weight>
108.13782

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5645
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    0.2609    1.3502    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
M  END
> <Name>
Molecule5645

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5721

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2765

> <KregionPAH_Count>
0

> <Molecular_Weight>
151.04484

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5648
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -1.2907    2.9981    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 C   0  0  3
   -3.2549    5.0093    0.0000 C   0  0  0
   -4.0080    3.7120    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  2  4  1
  1  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  5 14  1
  9 14  1
M  END
> <Name>
Molecule5648

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5724

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4318

> <KregionPAH_Count>
0

> <Molecular_Weight>
184.23378

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5649
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -2.8664    3.6008    0.0000 C   0  0  0
   -3.9067    3.0027    0.0000 C   0  0  0
   -4.9447    3.6050    0.0000 O   0  0  0
   -3.9091    1.5019    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
  5 14  2
M  END
> <Name>
Molecule5649

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5725

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2799

> <KregionPAH_Count>
0

> <Molecular_Weight>
186.20989

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5651
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 Cl  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 N   0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
M  END
> <Name>
Molecule5651

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5727

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3600

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.5917

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5653
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    4.9372   -1.3609    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
  6 12  1
M  END
> <Name>
Molecule5653

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5729

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3263

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.24744

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5654
  MOLSOFT 08121118112D

  6  6  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  2  6  1
M  END
> <Name>
Molecule5654

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5730

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3649

> <KregionPAH_Count>
0

> <Molecular_Weight>
84.15948

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5655
  MOLSOFT 08121118112D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 O   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
    3.8926    1.4990    0.0000 C   0  0  0
    3.8953    2.9965    0.0000 C   0  0  0
    2.8592    3.6020    0.0000 C   0  0  0
    5.2120    3.7416    0.0000 C   0  0  0
    6.5064    2.9895    0.0000 C   0  0  0
    7.8049    3.7347    0.0000 C   0  0  0
    7.8081    4.9347    0.0000 O   0  0  0
    9.0993    2.9826    0.0000 C   0  0  0
    9.0953    1.4853    0.0000 C   0  0  0
    7.7968    0.7401    0.0000 C   0  0  0
    7.7936   -0.4599    0.0000 O   0  0  0
    6.5024    1.4922    0.0000 C   0  0  0
    5.2040    0.7471    0.0000 C   0  0  0
    5.2042   -0.4529    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 11 13  1
  6 13  1
 13 14  2
  2 14  1
 10 15  1
 15 16  2
 16 17  1
 16 18  1
 18 19  2
 19 20  1
 20 21  2
 20 22  1
 22 23  2
 23 24  1
 24 25  2
 24 26  1
 19 26  1
 26 27  2
 15 27  1
 27 28  1
M  END
> <Name>
Molecule5655

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5731

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1932

> <KregionPAH_Count>
0

> <Molecular_Weight>
374.34295

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5656
  MOLSOFT 08121118112D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -7.7933   -0.4155    0.0000 O   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  3
   -6.7243   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  3
   -5.3945    1.2000    0.0000 O   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
    3.7550   -0.5649    0.0000 N   0  3  0
    4.7011    0.1733    0.0000 O   0  0  0
    3.9217   -1.7533    0.0000 O   0  5  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  5 18  1
 19 18  1
  2 19  1
 19 20  1
 17 21  1
  7 21  1
 21 22  2
 10 22  1
 14 22  1
 11 23  1
 23 24  2
 23 25  1
M  CHG  2  23   1  25  -1
M  END
> <Name>
Molecule5656

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5732

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
665

> <KregionPAH_Count>
0

> <Molecular_Weight>
331.32151

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5657
  MOLSOFT 08121118112D

 20 24  0  0  0  0  0  0  0  0999 V2000
   -4.4400    1.8900    0.0000 C   0  0  0
   -3.1700    2.6100    0.0000 C   0  0  0
   -1.9000    1.8700    0.0000 C   0  0  0
   -1.9000    0.3800    0.0000 C   0  0  0
   -0.6300   -0.3800    0.0000 C   0  0  0
   -0.6300   -1.8300    0.0000 C   0  0  0
   -1.9000   -2.5400    0.0000 C   0  0  0
   -3.1700   -1.8100    0.0000 C   0  0  0
   -3.1700   -0.3400    0.0000 C   0  0  0
   -4.4400    0.4200    0.0000 C   0  0  0
    1.9000   -1.8300    0.0000 C   0  0  0
    3.1700   -2.5400    0.0000 C   0  0  0
    4.4400   -1.8300    0.0000 C   0  0  0
    4.4400   -0.3800    0.0000 C   0  0  0
    3.1700    0.3300    0.0000 C   0  0  0
    3.1700    1.7800    0.0000 C   0  0  0
    1.9000    2.5000    0.0000 C   0  0  0
    0.6300    1.7800    0.0000 C   0  0  0
    0.6300    0.3300    0.0000 C   0  0  0
    1.9000   -0.3800    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  4  9  1
  9 10  2
  1 10  1
  6 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
  5 19  1
 19 20  2
 11 20  1
 15 20  1
M  END
> <Name>
Molecule5657

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5733

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2390

> <KregionPAH_Count>
0

> <Molecular_Weight>
252.30928

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5661
  MOLSOFT 08121118112D

 20 20  0  0  0  0  0  0  0  0999 V2000
   15.3394   -1.3252    0.0000 C   0  0  0
   14.2989   -0.7273    0.0000 C   0  0  0
   13.0002   -1.4796    0.0000 C   0  0  0
   11.6990   -0.7319    0.0000 C   0  0  0
   10.4003   -1.4841    0.0000 O   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 O   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    5.2024   -2.6932    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 16 18  1
 18 19  2
 13 19  1
 19 20  1
M  END
> <Name>
Molecule5661

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5737

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2507

> <KregionPAH_Count>
0

> <Molecular_Weight>
321.19632

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5662
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -3.0745   -3.2839    0.0000 C   0  0  0
   -2.0366   -2.6817    0.0000 C   0  0  0
   -2.0388   -1.1808    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  3
    2.0388   -1.1808    0.0000 C   0  0  0
    2.0370   -2.3808    0.0000 O   0  0  0
    3.0792   -0.5827    0.0000 O   0  0  0
    0.0000    0.8660    0.0000 C   0  0  0
    1.0321    1.4782    0.0000 C   0  0  0
   -1.0319    1.4785    0.0000 C   0  0  0
   -0.9962   -3.2798    0.0000 C   0  0  0
  1  2  1
  2  3  2
  4  3  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  5  9  1
  4  9  1
  9 10  1
  9 11  1
  2 12  1
M  END
> <Name>
Molecule5662

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5738

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1168

> <KregionPAH_Count>
0

> <Molecular_Weight>
168.23283

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5663
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  1
  8 10  2
  2 10  1
 10 11  1
M  END
> <Name>
Molecule5663

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5739

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3813

> <KregionPAH_Count>
0

> <Molecular_Weight>
231.89148

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5664
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 P   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
    5.2000   -1.2000    0.0000 C   0  0  0
    1.2761   -0.7669    0.0000 S   0  0  0
    1.2770   -1.9669    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  2
  6  8  1
  3  9  1
  9 10  1
M  END
> <Name>
Molecule5664

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5740

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3048

> <KregionPAH_Count>
0

> <Molecular_Weight>
183.16586

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5666
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    7.5395   -1.3388    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 O   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    5.2024   -2.6932    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
  7 13  1
 13 14  1
M  END
> <Name>
Molecule5666

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5742

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
214

> <KregionPAH_Count>
0

> <Molecular_Weight>
235.06402

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5667
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -2.5978    2.7002    0.0000 O   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    2.6015    2.7002    0.0000 O   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 12 14  2
  8 14  1
 14 15  1
 15 16  1
 15 17  2
  2 17  1
  6 17  1
M  END
> <Name>
Molecule5667

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5743

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1348

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.2274

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5671
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Cl  0  0  0
    2.3394    0.1503    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
M  END
> <Name>
Molecule5671

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5747

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3610

> <KregionPAH_Count>
0

> <Molecular_Weight>
98.95916

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5672
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    9.5358   -0.7380    0.0000 O   0  5  0
    9.0458   -1.8334    0.0000 N   0  3  0
    9.7497   -2.8052    0.0000 O   0  0  0
    7.5554   -1.9869    0.0000 C   0  0  0
    6.5517   -0.8722    0.0000 O   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
    5.3382   -2.9741    0.0000 C   0  0  0
    6.8054   -3.2859    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
  9 14  1
 14 15  2
  6 16  2
 16 17  1
  4 17  2
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule5672

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5748

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3089

> <KregionPAH_Count>
0

> <Molecular_Weight>
238.2001

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5676
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    2.8509   -5.8560    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 S   0  0  0
   -4.9395    1.3433    0.0000 O   0  0  0
   -3.8969   -0.4545    0.0000 O   0  0  0
   -4.9371    0.1435    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  2
 13 15  2
 13 16  1
 11 17  1
 17 18  2
  8 18  1
M  END
> <Name>
Molecule5676

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
1

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
77

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5752

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
272.3638

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5680
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  4  6  1
M  END
> <Name>
Molecule5680

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5756

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3693

> <KregionPAH_Count>
0

> <Molecular_Weight>
86.08924

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5681
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -3.9579   -3.4569    0.0000 C   0  0  0
   -4.9980   -2.8585    0.0000 C   0  0  0
   -6.0362   -3.4604    0.0000 O   0  0  0
   -4.9998   -1.3577    0.0000 N   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -4.7428    1.4191    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
  7 15  2
 15 16  1
 16 17  2
  5 17  1
 17 18  1
M  END
> <Name>
Molecule5681

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5757

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1876

> <KregionPAH_Count>
0

> <Molecular_Weight>
257.71488

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5682
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  6  8  1
M  END
> <Name>
Molecule5682

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5758

> <Kazius>
1

> <KaziusExpAmes>
0
0

> <KaziusIndex>
222
2075

> <KregionPAH_Count>
0

> <Molecular_Weight>
116.07216

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5683
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.7889    0.0269    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  3
    1.7138   -1.2033    0.0000 C   0  0  0
    0.9024   -2.0874    0.0000 C   0  0  0
    2.8923   -1.4292    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -0.9991    2.7132    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.8955    2.0810    0.0000 C   0  0  0
    2.8908    1.4370    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  3  6  1
  6  7  2
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  1
  6 12  1
  7 13  1
  2 13  1
 13 14  1
 13 15  1
M  END
> <Name>
Molecule5683

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5759

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2693

> <KregionPAH_Count>
0

> <Molecular_Weight>
206.32388

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5684
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
M  END
> <Name>
Molecule5684

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5760

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2706

> <KregionPAH_Count>
0

> <Molecular_Weight>
157.43673

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5685
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.1955    0.2934    0.0000 C   0  0  0
    3.9511   -0.8815    0.0000 N   0  0  0
    2.5987   -1.5004    0.0000 N   0  0  0
    2.7343   -2.9815    0.0000 C   0  0  0
    1.8365   -3.7777    0.0000 O   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  0
    4.9531   -1.9978    0.0000 C   0  0  0
    6.1467   -1.8743    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  2  7  1
  7  8  1
  3  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
M  END
> <Name>
Molecule5685

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5761

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2987

> <KregionPAH_Count>
0

> <Molecular_Weight>
188.22578

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5689
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    9.3512   -1.2122    0.0000 C   0  0  0
    8.6160   -2.5196    0.0000 C   0  0  0
    7.1161   -2.5366    0.0000 C   0  0  0
    6.3513   -1.2462    0.0000 C   0  0  0
    7.0866    0.0613    0.0000 C   0  0  0
    8.5865    0.0783    0.0000 C   0  0  0
    4.8506   -1.2602    0.0000 N   0  0  0
    4.0872    0.0320    0.0000 S   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 S   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  1  6  1
  4  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
  9 17  1
M  END
> <Name>
Molecule5689

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5765

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3823

> <KregionPAH_Count>
0

> <Molecular_Weight>
264.40954

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5690
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -3.5737   -3.3991    0.0000 O   0  0  0
   -2.5225   -2.8202    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  3
   -3.7006   -0.6045    0.0000 N   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  3
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -4.9998    1.5775    0.0000 C   0  0  0
   -4.9984    2.7775    0.0000 O   0  0  0
   -6.0400    0.9791    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  7 15  1
 10 15  1
  5 16  1
 16 17  2
 16 18  1
M  END
> <Name>
Molecule5690

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5766

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2397

> <KregionPAH_Count>
0

> <Molecular_Weight>
246.26186

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5693
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -6.2488    8.0983    0.0000 C   0  0  0
   -5.2087    7.4998    0.0000 N   0  0  0
   -4.1706    8.1016    0.0000 C   0  0  0
   -5.2057    5.9989    0.0000 C   0  0  0
   -3.9048    5.2504    0.0000 C   0  0  0
   -3.9017    3.7496    0.0000 N   0  0  0
   -2.6009    3.0010    0.0000 C   0  0  0
   -1.5627    3.6028    0.0000 O   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
 20 21  1
 21 22  2
  9 22  1
 13 22  1
M  END
> <Name>
Molecule5693

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5769

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1894

> <KregionPAH_Count>
0

> <Molecular_Weight>
293.36296

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5694
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  1
  7  9  2
  2  9  1
M  END
> <Name>
Molecule5694

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5770

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
117

> <KregionPAH_Count>
0

> <Molecular_Weight>
181.44702

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5695
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 P   0  0  0
    3.9000    1.9500    0.0000 S   0  0  0
    2.5761    1.5169    0.0000 O   0  0  0
    2.5773    3.0177    0.0000 C   0  0  0
    1.5389    3.6192    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 S   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  4  9  1
  9 10  1
 10 11  1
M  END
> <Name>
Molecule5695

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5771

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1453

> <KregionPAH_Count>
0

> <Molecular_Weight>
234.70434

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5696
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
M  END
> <Name>
Molecule5696

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5772

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2053

> <KregionPAH_Count>
0

> <Molecular_Weight>
145.15797

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5699
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
   -3.3560    1.3452    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  5  9  1
  9 10  2
  2 10  1
M  END
> <Name>
Molecule5699

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5775

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3254

> <KregionPAH_Count>
0

> <Molecular_Weight>
133.14728

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5701
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    5.1984   -2.7012    0.0000 C   0  0  0
    5.1988   -1.5012    0.0000 C   0  0  0
    6.2384   -0.9019    0.0000 O   0  0  0
    3.8990   -0.7508    0.0000 N   0  0  0
    2.5988   -1.5004    0.0000 S   0  0  0
    3.6377   -2.1009    0.0000 O   0  0  0
    2.5984   -2.7004    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  5  7  2
  5  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
M  END
> <Name>
Molecule5701

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5777

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2551

> <KregionPAH_Count>
0

> <Molecular_Weight>
214.24159

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5703
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 O   0  0  0
    3.8912   -5.2578    0.0000 N   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
M  END
> <Name>
Molecule5703

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5779

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1180

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.16132

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5704
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.8509   -5.8560    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  3
    4.9292   -5.8600    0.0000 Br  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
M  END
> <Name>
Molecule5704

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5780

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2367

> <KregionPAH_Count>
0

> <Molecular_Weight>
242.11238

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5705
  MOLSOFT 08121118112D

 20 24  0  0  0  0  0  0  0  0999 V2000
   -3.0800   -2.6600    0.0000 C   0  0  0
   -3.8500   -1.3300    0.0000 C   0  0  0
   -3.0800    0.0000    0.0000 C   0  0  0
   -3.8500    1.3300    0.0000 C   0  0  0
   -3.0800    2.6600    0.0000 C   0  0  0
   -1.5300    2.6600    0.0000 C   0  0  0
   -0.7600    1.3300    0.0000 C   0  0  0
    0.7600    1.3300    0.0000 C   0  0  0
    1.5300    2.6600    0.0000 C   0  0  0
    3.0800    2.6600    0.0000 C   0  0  0
    3.8500    1.3300    0.0000 C   0  0  0
    3.0800    0.0000    0.0000 C   0  0  0
    3.8500   -1.3300    0.0000 C   0  0  0
    3.0800   -2.6600    0.0000 C   0  0  0
    1.5300   -2.6600    0.0000 C   0  0  0
    0.7600   -1.3300    0.0000 C   0  0  0
   -0.7600   -1.3300    0.0000 C   0  0  0
   -1.5300   -2.6600    0.0000 C   0  0  0
   -1.5300    0.0000    0.0000 C   0  0  0
    1.5300    0.0000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 17 18  2
  1 18  1
 17 19  1
  3 19  1
  7 19  2
 16 20  2
  8 20  1
 12 20  1
M  END
> <Name>
Molecule5705

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
2

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5781

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
546

> <KregionPAH_Count>
0

> <Molecular_Weight>
252.30927

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5706
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    0.0037    2.7002    0.0000 O   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 10 15  1
M  END
> <Name>
Molecule5706

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5782

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3611

> <KregionPAH_Count>
0

> <Molecular_Weight>
195.21666

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5709
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
  7  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule5709

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5785

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3582

> <KregionPAH_Count>
0

> <Molecular_Weight>
154.12344

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5710
  MOLSOFT 08121118112D

  3  2  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.3394    1.3497    0.0000 N   0  0  0
  1  2  1
  2  3  3
M  END
> <Name>
Molecule5710

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5786

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3979

> <KregionPAH_Count>
0

> <Molecular_Weight>
41.05192

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5711
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
   -4.1271    1.7806    0.0000 O   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    2.9217    3.4932    0.0000 O   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
 15 16  2
  2 16  1
 16 17  1
  5 17  1
 17 18  2
  8 18  1
 13 18  1
M  END
> <Name>
Molecule5711

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5787

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3831

> <KregionPAH_Count>
0

> <Molecular_Weight>
232.23352

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5712
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2876   -2.9981    0.0000 S   0  0  0
   -2.3229   -3.6049    0.0000 O   0  0  0
   -0.2446   -3.5916    0.0000 O   0  0  0
   -1.2799   -4.1981    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
  5 12  1
 12 13  2
 12 14  2
 12 15  1
M  END
> <Name>
Molecule5712

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5788

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1643

> <KregionPAH_Count>
0

> <Molecular_Weight>
225.22118

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5714
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -3.6812    1.7308    0.0000 Cl  0  0  0
   -2.6437    1.1277    0.0000 C   0  0  0
   -2.6437   -0.3882    0.0000 C   0  0  0
   -1.3126   -1.1462    0.0000 C   0  0  0
    0.0000   -0.3882    0.0000 C   0  0  0
    0.0000    1.1277    0.0000 C   0  0  0
   -1.3126    1.8857    0.0000 C   0  0  0
    0.9429    2.0521    0.0000 C   0  0  0
    2.4219    1.7563    0.0000 N   0  0  0
    3.0874    0.3143    0.0000 C   0  0  0
    2.3849   -1.0353    0.0000 C   0  0  0
    3.1059   -2.4034    0.0000 N   0  0  0
    2.0706   -3.4942    0.0000 N   0  0  0
    0.6840   -2.8471    0.0000 C   0  0  0
    0.8689   -1.3311    0.0000 N   0  0  0
    0.5151    3.4906    0.0000 C   0  0  0
    1.5708    4.5587    0.0000 C   0  0  0
    1.1747    6.0055    0.0000 C   0  0  0
   -0.2763    6.3858    0.0000 C   0  0  0
   -1.3312    5.3194    0.0000 C   0  0  0
   -0.9351    3.8727    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  6  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
  5 15  1
 11 15  1
  8 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
M  END
> <Name>
Molecule5714

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
128

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5791

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
294.73834

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5717
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  3
    3.3408   -4.2142    0.0000 C   0  0  0
    1.8408   -4.2089    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  2  4  1
  1  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
M  END
> <Name>
Molecule5717

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5794

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3507

> <KregionPAH_Count>
0

> <Molecular_Weight>
134.1751

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5718
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.5000    1.9500    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    5.2000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 S   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Cl  0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  5  8  1
  2  9  1
  9 10  2
  9 11  1
M  END
> <Name>
Molecule5718

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5795

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2444

> <KregionPAH_Count>
0

> <Molecular_Weight>
216.08558

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5719
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.5395   -1.3388    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  0
   -2.6103   -7.1988    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  2
 13 15  1
 15 16  1
 16 17  1
 17 18  2
M  END
> <Name>
Molecule5719

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5796

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2782

> <KregionPAH_Count>
0

> <Molecular_Weight>
246.25856

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5720
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  1
 11 13  2
  6 13  1
M  END
> <Name>
Molecule5720

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5797

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2512

> <KregionPAH_Count>
0

> <Molecular_Weight>
218.07986

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5721
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -2.5134   -2.7038    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  2
 17 18  1
  9 18  1
 18 19  2
  2 19  1
  6 19  1
M  END
> <Name>
Molecule5721

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5798

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1650

> <KregionPAH_Count>
0

> <Molecular_Weight>
242.31446

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5724
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.9991    2.7132    0.0000 N   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.1852   -2.6281    0.0000 C   0  0  0
    1.2781   -3.8165    0.0000 C   0  0  0
    1.8565   -5.2005    0.0000 C   0  0  0
    3.3443   -5.3916    0.0000 C   0  0  0
    4.2537   -4.1987    0.0000 C   0  0  0
    3.6753   -2.8147    0.0000 C   0  0  0
    3.9258   -6.7752    0.0000 N   0  3  0
    5.1163   -6.9263    0.0000 O   0  0  0
    3.2000   -7.7307    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
  6 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 14 17  1
 17 18  2
 17 19  1
M  CHG  2  17   1  19  -1
M  END
> <Name>
Molecule5724

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5801

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1528

> <KregionPAH_Count>
0

> <Molecular_Weight>
256.22022

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5725
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.6405   -3.2863    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.0464    3.5682    0.0000 N   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    4.2483    0.9031    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 N   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  4  9  1
  9 10  1
  5 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  2 16  1
 11 16  1
M  END
> <Name>
Molecule5725

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5802

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3376

> <KregionPAH_Count>
0

> <Molecular_Weight>
213.23853

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5727
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
   -6.2768    1.4542    0.0000 O   0  0  0
   -5.2400    0.8500    0.0000 C   0  0  3
   -5.2400   -0.9600    0.0000 C   0  0  0
   -4.0100   -1.6600    0.0000 C   0  0  0
   -2.8200   -0.9500    0.0000 C   0  0  0
   -1.6200   -1.6600    0.0000 C   0  0  0
   -0.4200   -0.9500    0.0000 C   0  0  0
   -0.4400    0.8600    0.0000 C   0  0  0
   -1.6400    1.5400    0.0000 C   0  0  0
   -2.8200    0.8500    0.0000 C   0  0  0
   -4.0400    1.5300    0.0000 C   0  0  3
   -4.0442    2.7300    0.0000 O   0  0  0
    0.9300    1.1400    0.0000 C   0  0  0
    1.6300    2.3600    0.0000 C   0  0  0
    3.0300    2.3300    0.0000 C   0  0  0
    3.7200    1.1200    0.0000 C   0  0  0
    3.0200    0.0000    0.0000 C   0  0  0
    3.7100   -1.2800    0.0000 C   0  0  0
    2.9900   -2.4800    0.0000 C   0  0  0
    1.6100   -2.4500    0.0000 C   0  0  0
    0.9200   -1.2600    0.0000 C   0  0  0
    1.6200    0.0000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 11 10  1
  2 11  1
 11 12  1
  8 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
  7 21  1
 21 22  2
 13 22  1
 17 22  1
M  END
> <Name>
Molecule5727

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5804

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1288

> <KregionPAH_Count>
0

> <Molecular_Weight>
286.32396

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5730
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  0  0
   -2.5955   -2.7031    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  6  9  2
  2  9  1
M  END
> <Name>
Molecule5730

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5807

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2539

> <KregionPAH_Count>
0

> <Molecular_Weight>
123.15246

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5731
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0
   -3.6331   -3.6061    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  1
  9 13  2
  4 13  1
M  END
> <Name>
Molecule5731

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5808

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2209

> <KregionPAH_Count>
0

> <Molecular_Weight>
201.65667

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5733
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
M  END
> <Name>
Molecule5733

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5810

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2450

> <KregionPAH_Count>
0

> <Molecular_Weight>
151.16256

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5734
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -2.1321   -5.3933    0.0000 O   0  0  0
   -1.3206   -4.5093    0.0000 C   0  0  0
    0.1436   -4.8351    0.0000 C   0  0  0
    1.1579   -3.7301    0.0000 C   0  0  0
    0.7080   -2.2991    0.0000 C   0  0  0
   -0.7562   -1.9732    0.0000 C   0  0  0
   -1.7705   -3.0783    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  3
    2.5889    0.0182    0.0000 O   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.0825    2.3453    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    3.1750   -1.4834    0.0000 C   0  0  0
    3.6670   -2.9004    0.0000 C   0  0  0
    5.1402   -3.1828    0.0000 C   0  0  0
    6.1214   -2.0481    0.0000 C   0  0  0
    7.2999   -2.2740    0.0000 O   0  0  0
    5.6293   -0.6311    0.0000 C   0  0  0
    4.1561   -0.3488    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  8  5  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  8 17  1
 12 17  1
  8 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 21 23  1
 23 24  2
 18 24  1
M  END
> <Name>
Molecule5734

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5811

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2378

> <KregionPAH_Count>
0

> <Molecular_Weight>
318.32276

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5735
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 F   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 F   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 F   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 F   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  1
  5  7  2
  7  8  1
  7  9  1
  9 10  1
  9 11  2
  2 11  1
 11 12  1
M  END
> <Name>
Molecule5735

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5812

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1074

> <KregionPAH_Count>
0

> <Molecular_Weight>
218.96381

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5736
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  5  8  1
  8  9  2
  2  9  1
M  END
> <Name>
Molecule5736

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5813

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1539

> <KregionPAH_Count>
0

> <Molecular_Weight>
119.16376

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5738
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.6000   -1.2000    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 F   0  0  0
    0.2609    1.3502    0.0000 F   0  0  0
    1.3000    1.9500    0.0000 F   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 F   0  0  0
    4.9391    1.3502    0.0000 F   0  0  0
    3.9000    1.9500    0.0000 F   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  1
  3  6  1
  2  7  1
  7  8  1
  7  9  1
  7 10  1
M  END
> <Name>
Molecule5738

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5815

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3517

> <KregionPAH_Count>
0

> <Molecular_Weight>
168.03779

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5740
  MOLSOFT 08121118112D

 17 16  0  0  0  0  0  0  0  0999 V2000
    5.2000   -1.2000    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 N   0  3  0
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    1.9500    0.0000 O   0  5  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 N   0  3  0
   10.1394    0.1503    0.0000 O   0  0  0
    9.0999    1.9500    0.0000 O   0  5  0
    3.8760   -0.7669    0.0000 C   0  0  0
    3.8773   -2.2677    0.0000 O   0  0  0
    2.5786   -3.0200    0.0000 N   0  3  0
    2.5796   -4.2200    0.0000 O   0  0  0
    1.5387   -2.4212    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  2  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
  2 13  1
 13 14  1
 14 15  1
 15 16  2
 15 17  1
M  CHG  6   5   1   7  -1  10   1  12  -1  15   1  17  -1
M  END
> <Name>
Molecule5740

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5817

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
480

> <KregionPAH_Count>
0

> <Molecular_Weight>
255.13966

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5743
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 10 12  1
  7 13  1
 13 14  2
 13 15  1
M  CHG  4  10   1  12  -1  13   1  15  -1
M  END
> <Name>
Molecule5743

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5820

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1465

> <KregionPAH_Count>
0

> <Molecular_Weight>
212.11646

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule5744
  MOLSOFT 08121118112D

  6  6  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 S   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 S   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  1  6  1
M  END
> <Name>
Molecule5744

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5821

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2261

> <KregionPAH_Count>
0

> <Molecular_Weight>
120.23632

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5747
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -4.9082    8.1170    0.0000 C   0  0  0
   -3.8717    7.5123    0.0000 N   0  0  0
   -2.8300    8.1079    0.0000 C   0  0  0
   -3.8775    6.0115    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0
   -0.2489    3.5938    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    3.8926    1.4990    0.0000 C   0  0  0
    3.8951    2.9990    0.0000 C   0  0  0
    5.1953    3.7469    0.0000 C   0  0  0
    6.4931    2.9949    0.0000 C   0  0  0
    6.4907    1.4949    0.0000 C   0  0  0
    5.1905    0.7469    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  9 18  1
 13 18  1
 16 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 19 24  1
M  END
> <Name>
Molecule5747

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5824

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2837

> <KregionPAH_Count>
0

> <Molecular_Weight>
319.40024

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5748
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -4.7428   -1.1993    0.0000 N   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -2.5225   -2.8202    0.0000 N   0  3  0
   -3.5737   -3.3991    0.0000 O   0  0  0
   -1.4959   -3.4415    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
 12 13  1
  5 13  1
 13 14  2
  2 14  1
 14 15  1
 15 16  2
 15 17  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule5748

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5825

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2703

> <KregionPAH_Count>
0

> <Molecular_Weight>
227.21876

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5752
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -4.6549    0.8867    0.0000 O   0  5  0
   -3.6187    1.4919    0.0000 N   0  3  0
   -3.6251    2.6919    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
  7 11  1
 11 12  2
  4 12  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule5752

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5829

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
721

> <KregionPAH_Count>
0

> <Molecular_Weight>
163.1335

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5753
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.2688   -5.6717    0.0000 Cl  0  0  0
    1.3070   -5.0699    0.0000 C   0  0  0
    2.3471   -5.6684    0.0000 O   0  0  0
    1.3039   -3.5691    0.0000 O   0  0  0
    0.0031   -2.8205    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  3
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  6  5  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  6 18  1
 13 18  1
M  END
> <Name>
Molecule5753

> <AcidHalide_Count>
1

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5830

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
692

> <KregionPAH_Count>
0

> <Molecular_Weight>
258.69964

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5754
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
   -1.2990   -5.2500    0.0000 C   0  0  3
   -2.3382   -5.8500    0.0000 O   0  0  0
    0.0000   -6.0000    0.0000 C   0  0  3
    0.0000   -7.2000    0.0000 O   0  0  0
    1.2991   -5.2500    0.0000 C   0  0  3
    2.5927   -4.5000    0.0000 O   0  0  0
    1.2991   -3.7500    0.0000 C   0  0  3
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 14 13  1
 14 15  1
 14 16  1
 16 17  1
 16 18  1
 18 19  1
 20 19  1
 18 20  1
 20 21  1
 13 21  1
 21 22  2
  2 22  1
 10 22  1
M  END
> <Name>
Molecule5754

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5831

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1729

> <KregionPAH_Count>
0

> <Molecular_Weight>
292.32853

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5758
  MOLSOFT 08121118112D

  6  6  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
M  END
> <Name>
Molecule5758

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5836

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3221

> <KregionPAH_Count>
0

> <Molecular_Weight>
79.0999

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5760
  MOLSOFT 08121118112D

 24 30  0  0  0  0  0  0  0  0999 V2000
    0.8200   -3.9800    0.0000 C   0  0  0
    2.2500   -3.3900    0.0000 C   0  0  0
    2.4500   -1.8500    0.0000 C   0  0  0
    3.8700   -1.2500    0.0000 C   0  0  0
    4.0500    0.2400    0.0000 C   0  0  0
    2.8400    1.1800    0.0000 C   0  0  0
    3.0300    2.7100    0.0000 C   0  0  0
    1.7900    3.6500    0.0000 C   0  0  0
    0.3700    3.0500    0.0000 C   0  0  0
   -0.8200    3.9800    0.0000 C   0  0  0
   -2.2500    3.3900    0.0000 C   0  0  0
   -2.4500    1.8500    0.0000 C   0  0  0
   -3.8700    1.2500    0.0000 C   0  0  0
   -4.0500   -0.2400    0.0000 C   0  0  0
   -2.8400   -1.1800    0.0000 C   0  0  0
   -3.0300   -2.7100    0.0000 C   0  0  0
   -1.7900   -3.6500    0.0000 C   0  0  0
   -0.3700   -3.0500    0.0000 C   0  0  0
   -0.1800   -1.5100    0.0000 C   0  0  0
   -1.4100   -0.5700    0.0000 C   0  0  0
   -1.2100    0.9100    0.0000 C   0  0  0
    0.1800    1.5100    0.0000 C   0  0  0
    1.4100    0.5700    0.0000 C   0  0  0
    1.2100   -0.9100    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  1 18  1
 18 19  1
 19 20  2
 15 20  1
 20 21  1
 12 21  1
 21 22  2
  9 22  1
 22 23  1
  6 23  1
 23 24  2
  3 24  1
 19 24  1
M  END
> <Name>
Molecule5760

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5838

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1577

> <KregionPAH_Count>
6

> <Molecular_Weight>
300.35207

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
15

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5761
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.0432    3.5993    0.0000 O   0  0  0
    1.0351    3.6026    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  8 10  1
 10 11  2
 10 12  1
  6 13  1
 13 14  2
 13 15  1
M  CHG  4   1  -1   2   1  10   1  12  -1
M  END
> <Name>
Molecule5761

> <AcidHalide_Count>
1

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5839

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2256

> <KregionPAH_Count>
0

> <Molecular_Weight>
230.56212

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule5762
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  5  0
    2.6003   -1.4977    0.0000 N   0  3  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -2.3440   -4.3479    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  1
 11 12  3
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule5762

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5840

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3185

> <KregionPAH_Count>
0

> <Molecular_Weight>
162.14544

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5763
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    2.8509   -5.8560    0.0000 C   0  0  0
    3.8889   -6.4578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0
   -3.6331   -3.6061    0.0000 O   0  0  0
   -1.5548   -3.6021    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  1
 15 16  1
 16 17  2
 16 18  1
 14 19  2
  9 19  1
M  END
> <Name>
Molecule5763

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5841

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
376

> <KregionPAH_Count>
0

> <Molecular_Weight>
267.32414

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5764
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.9000    1.9500    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 C   0  0  0
    9.0999    1.9500    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  2  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
  9 11  1
M  END
> <Name>
Molecule5764

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5842

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
965

> <KregionPAH_Count>
0

> <Molecular_Weight>
156.2652

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5765
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -5.1933    2.7032    0.0000 O   0  0  0
   -5.1950    1.5032    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -4.9360   -1.3500    0.0000 O   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -2.5978    2.7002    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  2
 16 18  1
  7 18  1
 18 19  2
  3 19  1
 19 20  1
M  END
> <Name>
Molecule5765

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5843

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1749

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.2369

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5766
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
    3.9000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
M  END
> <Name>
Molecule5766

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5844

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3849

> <KregionPAH_Count>
0

> <Molecular_Weight>
88.10512

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5767
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    3.8969    2.2508    0.0000 N   0  0  0
    2.8568    2.8494    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    7.7999    0.0000    0.0000 N   0  3  0
    8.8394    0.5997    0.0000 O   0  0  0
    7.7999   -1.2000    0.0000 O   0  5  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  5  8  1
  8  9  2  3
  8 10  1
 10 11  1
 11 12  2
 11 13  1
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule5767

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5845

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4278

> <KregionPAH_Count>
0

> <Molecular_Weight>
189.17254

> <N_nitro_Count>
1

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5768
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.4530   -2.0330    0.0000 O   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.0330   -4.0684    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  5 13  1
  8 13  1
M  END
> <Name>
Molecule5768

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5846

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3425

> <KregionPAH_Count>
0

> <Molecular_Weight>
175.18396

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5769
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  7  8  1
  2  8  1
  8  9  2
M  END
> <Name>
Molecule5769

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5847

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1709

> <KregionPAH_Count>
0

> <Molecular_Weight>
142.53982

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5770
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  7 10  1
 10 11  2
  4 11  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule5770

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5848

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
599

> <KregionPAH_Count>
0

> <Molecular_Weight>
171.58104

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5771
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394   -0.5997    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  3
M  END
> <Name>
Molecule5771

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5849

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2231

> <KregionPAH_Count>
0

> <Molecular_Weight>
55.0785

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5774
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    4.2483    0.9031    0.0000 C   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.0464    3.5682    0.0000 N   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 N   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 C   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  2
 14 15  1
  2 15  1
  6 15  2
M  END
> <Name>
Molecule5774

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5852

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3014

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.2239

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5778
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    2.3986   -4.3700    0.0000 Cl  0  0  0
    2.3786   -3.1701    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  3 20  1
 20 21  1
 16 21  1
 21 22  2
  5 22  1
 13 22  1
M  END
> <Name>
Molecule5778

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5856

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3636

> <KregionPAH_Count>
0

> <Molecular_Weight>
300.78091

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5780
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.9395   -1.3433    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
    0.0000    3.0008    0.0000 C   0  0  0
    1.2978    3.7529    0.0000 C   0  0  0
    1.2954    5.2529    0.0000 C   0  0  0
   -0.0048    6.0009    0.0000 C   0  0  0
   -0.0067    7.2009    0.0000 N   0  0  0
   -1.3026    5.2488    0.0000 C   0  0  0
   -1.3002    3.7488    0.0000 C   0  0  0
   -2.6051    5.9945    0.0000 C   0  0  0
   -2.6091    7.1945    0.0000 O   0  0  0
   -3.9026    5.2401    0.0000 O   0  0  0
   -4.9440    5.8363    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
  7 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  2
 12 18  1
 17 19  1
 19 20  2
 19 21  1
 21 22  1
M  END
> <Name>
Molecule5780

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5858

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2418

> <KregionPAH_Count>
0

> <Molecular_Weight>
300.30923

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5781
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 S   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 C   0  0  0
    1.5608   -0.6002    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  1
  3  6  1
  6  7  2
  7  8  1
M  END
> <Name>
Molecule5781

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5859

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1695

> <KregionPAH_Count>
0

> <Molecular_Weight>
133.21194

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5782
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
M  END
> <Name>
Molecule5782

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5860

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3093

> <KregionPAH_Count>
0

> <Molecular_Weight>
155.42086

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5783
  MOLSOFT 08121118112D

 20 24  0  0  0  0  0  0  0  0999 V2000
    2.7900    3.1700    0.0000 C   0  0  0
    0.0600    3.1700    0.0000 C   0  0  0
    0.0600    2.1000    0.0000 C   0  0  0
   -1.2900    1.3100    0.0000 C   0  0  0
   -1.2900   -0.2600    0.0000 C   0  0  0
   -2.6800   -1.0400    0.0000 C   0  0  0
   -4.0400   -0.2400    0.0000 C   0  0  0
   -5.4100   -1.0100    0.0000 C   0  0  0
   -5.4300   -2.5800    0.0000 C   0  0  0
   -4.0700   -3.3700    0.0000 C   0  0  0
   -2.7000   -2.6200    0.0000 C   0  0  0
   -1.3200   -3.4200    0.0000 C   0  0  0
    0.0600   -2.6200    0.0000 C   0  0  0
    0.0600   -1.0400    0.0000 C   0  0  0
    1.4100   -0.2600    0.0000 C   0  0  0
    2.7700   -1.0400    0.0000 C   0  0  0
    4.1300   -0.2700    0.0000 C   0  0  0
    4.1300    1.3100    0.0000 C   0  0  0
    2.7700    2.0800    0.0000 C   0  0  0
    1.4100    1.3100    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  6 11  1
 11 12  2
 12 13  1
 13 14  2
  5 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
  1 19  1
 19 20  2
  3 20  1
 15 20  1
M  END
> <Name>
Molecule5783

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5861

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2448

> <KregionPAH_Count>
0

> <Molecular_Weight>
252.30928

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5784
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 Br  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    3.6375   -0.9049    0.0000 Br  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  3
   -2.3383    1.3500    0.0000 Br  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -2.3383   -1.3500    0.0000 Br  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
  6  7  1
  8  7  1
  8  9  1
  8 10  1
 10 11  1
 10 12  1
  5 12  1
M  END
> <Name>
Molecule5784

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5862

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3607

> <KregionPAH_Count>
0

> <Molecular_Weight>
427.79688

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
7

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5787
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
   -2.0370   -2.3808    0.0000 C   0  0  0
   -2.0388   -1.1808    0.0000 O   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 O   0  0  0
    0.0000    0.8660    0.0000 C   0  0  0
   -1.0321    1.4782    0.0000 C   0  0  0
    1.0319    1.4785    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  3  5  1
  5  6  1
  5  7  1
M  END
> <Name>
Molecule5787

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5865

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2880

> <KregionPAH_Count>
0

> <Molecular_Weight>
102.1317

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5790
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.9863   -7.1749    0.0000 C   0  0  0
    1.2830   -6.2026    0.0000 O   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    3.0890   -4.7091    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 N   0  3  0
   -1.0432    3.3727    0.0000 O   0  0  0
    1.0350    3.3761    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
  7 11  2
  9 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule5790

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5869

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3522

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.14488

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5792
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 O   0  5  0
    2.5951   -3.0039    0.0000 N   0  3  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8934   -5.2570    0.0000 C   0  0  0
    5.1924   -6.0070    0.0000 C   0  0  0
    6.4915   -5.2571    0.0000 C   0  0  0
    7.5307   -5.8571    0.0000 Cl  0  0  0
    6.4915   -3.7571    0.0000 C   0  0  0
    7.5307   -3.1571    0.0000 Cl  0  0  0
    5.1925   -3.0070    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  1
  9 11  2
  4 11  1
  2 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  1
 17 19  2
 12 19  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule5792

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5871

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3737

> <KregionPAH_Count>
0

> <Molecular_Weight>
336.00084

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5793
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  3
   -2.3233    0.1247    0.0000 O   0  0  0
   -1.2626    2.2300    0.0000 C   0  0  0
    0.0368    2.9810    0.0000 N   0  0  0
    0.0371    4.4818    0.0000 C   0  0  0
    1.3366    5.2327    0.0000 C   0  0  0
    1.3368    6.4327    0.0000 O   0  0  0
    2.3759    4.6329    0.0000 O   0  0  0
    1.3382    2.2334    0.0000 N   0  0  0
    2.3765    2.8349    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  5  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
  8 13  1
 13 14  2
  5 15  1
 15 16  1
 15 17  1
  2 17  1
 17 18  1
M  END
> <Name>
Molecule5793

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5872

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3246

> <KregionPAH_Count>
0

> <Molecular_Weight>
266.20536

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5794
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    5.9986   -6.6363    0.0000 C   0  0  0
    5.5083   -5.5411    0.0000 C   0  0  0
    6.2556   -4.2405    0.0000 N   0  0  0
    5.2496   -3.1278    0.0000 O   0  0  0
    3.8995   -3.7516    0.0000 C   0  0  0
    2.5997   -3.0012    0.0000 N   0  0  0
    2.5988   -1.5004    0.0000 S   0  0  0
    3.6378   -0.9001    0.0000 O   0  0  0
    3.6383   -2.0999    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    4.0404   -5.2322    0.0000 C   0  0  0
    3.1455   -6.0317    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  2
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
 10 16  1
  5 17  2
  2 17  1
 17 18  1
M  END
> <Name>
Molecule5794

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
1

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5873

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
727

> <KregionPAH_Count>
0

> <Molecular_Weight>
267.30422

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5795
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -2.5955   -2.7031    0.0000 Br  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
  8 11  2
  4 11  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule5795

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5874

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2179

> <KregionPAH_Count>
0

> <Molecular_Weight>
216.03203

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5797
  MOLSOFT 08121118112D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.1003   -4.6309    0.0000 O   0  0  0
    5.0501   -5.2115    0.0000 C   0  0  0
    3.7662   -4.4393    0.0000 C   0  0  3
    3.6393   -2.9446    0.0000 O   0  0  0
    2.1852   -2.6281    0.0000 C   0  0  3
    1.4028   -3.8873    0.0000 C   0  0  3
    0.2065   -3.9814    0.0000 O   0  0  0
    2.3840   -5.0218    0.0000 C   0  0  3
    2.1111   -6.1904    0.0000 O   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -0.9971    3.0138    0.0000 N   0  0  0
   -2.2935    3.7700    0.0000 C   0  0  0
   -2.2878    5.2708    0.0000 C   0  0  0
   -3.5824    6.0284    0.0000 C   0  0  0
   -3.5736    7.5284    0.0000 C   0  0  0
   -2.2702    8.2708    0.0000 C   0  0  0
   -0.9756    7.5132    0.0000 C   0  0  0
   -0.9844    6.0132    0.0000 C   0  0  0
   -2.2584    9.7716    0.0000 N   0  3  0
   -1.2148   10.3640    0.0000 O   0  0  0
   -3.2930   10.3795    0.0000 O   0  5  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  6  8  1
  3  8  1
  8  9  1
  5 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
 20 23  1
 23 24  2
 23 25  1
 14 26  2
 26 27  1
 27 28  2
 28 29  1
 10 29  1
 13 29  2
M  CHG  2  23   1  25  -1
M  END
> <Name>
Molecule5797

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5876

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4258

> <KregionPAH_Count>
0

> <Molecular_Weight>
402.36141

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5798
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4746  -16.2728    0.0000 C   0  0  0
    2.9643  -15.1773    0.0000 C   0  0  0
    2.0846  -13.9613    0.0000 C   0  0  0
    2.6971  -12.5911    0.0000 C   0  0  0
    1.8174  -11.3750    0.0000 C   0  0  0
    2.4298  -10.0049    0.0000 C   0  0  0
    1.5502   -8.7888    0.0000 C   0  0  0
    2.1626   -7.4186    0.0000 C   0  0  0
    1.2830   -6.2026    0.0000 C   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    1.0157   -3.6164    0.0000 S   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 N   0  3  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -2.3548    0.7651    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 13 17  1
 16 18  1
M  CHG  1  16   1
M  END
> <Name>
Molecule5798

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5877

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
723

> <KregionPAH_Count>
0

> <Molecular_Weight>
269.46916

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5800
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 N   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    4.9360   -1.3500    0.0000 N   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  1
 10 12  2
 12 13  1
 13 14  2
  8 14  1
 14 15  1
 15 16  2
 15 17  1
  5 17  1
 17 18  2
  2 18  1
M  END
> <Name>
Molecule5800

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5879

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1873

> <KregionPAH_Count>
0

> <Molecular_Weight>
238.24139

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5801
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.2483    0.9031    0.0000 C   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.0464    3.5682    0.0000 N   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -4.2918   -1.9628    0.0000 O   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 10 12  2
 12 13  1
  7 13  1
 13 14  2
 14 15  1
 15 16  2
  2 16  1
  6 16  1
M  END
> <Name>
Molecule5801

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5880

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3675

> <KregionPAH_Count>
0

> <Molecular_Weight>
214.2233

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5802
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.2387   -0.8917    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 P   0  0  0
    3.8969    0.4545    0.0000 S   0  0  0
    5.2216    0.0237    0.0000 O   0  0  0
    5.2185    1.2237    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  3  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 10 12  2
 12 13  1
 12 14  1
 14 15  2
  8 15  1
 15 16  1
M  END
> <Name>
Molecule5802

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5881

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1948

> <KregionPAH_Count>
0

> <Molecular_Weight>
322.53314

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5806
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -5.2024    2.6932    0.0000 O   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8007    1.4864    0.0000 C   0  0  0
   -9.0971    0.7319    0.0000 C   0  0  0
   -9.0919   -0.7681    0.0000 C   0  0  0
   -7.7903   -1.5136    0.0000 C   0  0  0
   -6.4939   -0.7591    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
  6 17  1
 17 18  2
  3 18  1
M  END
> <Name>
Molecule5806

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5885

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3599

> <KregionPAH_Count>
0

> <Molecular_Weight>
238.28116

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5808
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 N   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
M  END
> <Name>
Molecule5808

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5887

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1585

> <KregionPAH_Count>
0

> <Molecular_Weight>
102.17805

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5809
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.2948    5.8505    0.0000 C   0  0  0
    1.3293    5.2425    0.0000 C   0  0  0
    2.3730    5.8348    0.0000 O   0  0  0
    1.3173    3.7417    0.0000 O   0  0  0
    0.0120    3.0009    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  7 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  6 20  1
 15 20  1
M  END
> <Name>
Molecule5809

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5888

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1903

> <KregionPAH_Count>
0

> <Molecular_Weight>
264.31843

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5811
  MOLSOFT 08121118112D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -4.9447    3.6050    0.0000 C   0  0  0
   -3.9067    3.0027    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 N   0  0  0
   -5.2118    0.7566    0.0000 C   0  0  0
   -6.2490    1.3600    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    3.6321    1.3486    0.0000 O   0  0  0
    1.2964    1.4973    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
    3.8926   -1.4990    0.0000 C   0  0  0
    4.0227   -2.9556    0.0000 N   0  0  0
    5.4785   -3.2882    0.0000 C   0  0  0
    6.2020   -4.6068    0.0000 C   0  0  0
    7.7217   -4.6171    0.0000 C   0  0  0
    8.4836   -3.3308    0.0000 C   0  0  0
    7.7445   -2.0029    0.0000 C   0  0  0
    6.2405   -2.0020    0.0000 C   0  0  0
    5.2493   -0.8850    0.0000 N   0  0  0
    5.4995    0.2886    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 12 14  1
 14 15  1
  9 15  1
 15 16  2
  6 16  1
 11 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 19 24  1
 24 25  1
 17 25  1
 25 26  1
M  END
> <Name>
Molecule5811

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5890

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
312

> <KregionPAH_Count>
0

> <Molecular_Weight>
347.41034

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5812
  MOLSOFT 08121118112D

 43 45  0  0  0  0  0  0  0  0999 V2000
   11.5749   -6.9320    0.0000 C   0  0  0
   10.7569   -7.8100    0.0000 O   0  0  0
    9.2942   -7.4740    0.0000 C   0  0  0
    8.8570   -6.0391    0.0000 C   0  0  0
    7.3957   -5.7002    0.0000 C   0  0  0
    6.3717   -6.7964    0.0000 C   0  0  0
    6.8089   -8.2313    0.0000 C   0  0  0
    5.7820   -9.3258    0.0000 O   0  0  0
    4.6134   -9.0531    0.0000 C   0  0  0
    8.2701   -8.5701    0.0000 C   0  0  0
    8.7105  -10.0049    0.0000 O   0  0  0
    9.8799  -10.2742    0.0000 C   0  0  0
    6.9554   -4.2655    0.0000 C   0  0  0
    7.7731   -3.3872    0.0000 O   0  0  0
    5.4929   -3.9285    0.0000 O   0  0  0
    5.0525   -2.4938    0.0000 C   0  0  0
    3.5900   -2.1568    0.0000 C   0  0  0
    3.1497   -0.7220    0.0000 C   0  0  0
    1.6852   -0.3846    0.0000 N   0  0  0
    1.3514    1.0778    0.0000 C   0  0  0
    0.0000    1.7286    0.0000 C   0  0  0
   -1.3515    1.0777    0.0000 C   0  0  0
   -1.6852   -0.3847    0.0000 N   0  0  0
   -3.1497   -0.7220    0.0000 C   0  0  0
   -3.5900   -2.1568    0.0000 C   0  0  0
   -5.0525   -2.4938    0.0000 C   0  0  0
   -5.4929   -3.9285    0.0000 O   0  0  0
   -6.9554   -4.2655    0.0000 C   0  0  0
   -7.7731   -3.3873    0.0000 O   0  0  0
   -7.3957   -5.7003    0.0000 C   0  0  0
   -8.8570   -6.0392    0.0000 C   0  0  0
   -9.2941   -7.4741    0.0000 C   0  0  0
  -10.7569   -7.8101    0.0000 O   0  0  0
  -11.5749   -6.9321    0.0000 C   0  0  0
   -8.2701   -8.5701    0.0000 C   0  0  0
   -8.7046  -10.0067    0.0000 O   0  0  0
   -7.8841  -10.8824    0.0000 C   0  0  0
   -6.8089   -8.2313    0.0000 C   0  0  0
   -5.7820   -9.3259    0.0000 O   0  0  0
   -4.6134   -9.0531    0.0000 C   0  0  0
   -6.3717   -6.7964    0.0000 C   0  0  0
   -0.7500   -1.5574    0.0000 C   0  0  0
    0.7500   -1.5574    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  7 10  2
  3 10  1
 10 11  1
 11 12  1
  5 13  1
 13 14  2
 13 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  1
 23 24  1
 24 25  1
 25 26  1
 26 27  1
 27 28  1
 28 29  2
 28 30  1
 30 31  2
 31 32  1
 32 33  1
 33 34  1
 32 35  2
 35 36  1
 36 37  1
 35 38  1
 38 39  1
 39 40  1
 38 41  2
 30 41  1
 23 42  1
 42 43  1
 19 43  1
M  END
> <Name>
Molecule5812

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5891

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
294

> <KregionPAH_Count>
0

> <Molecular_Weight>
604.68846

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5813
  MOLSOFT 08121118112D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    0.2609    1.3502    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 C   0  0  0
    9.0999    1.9500    0.0000 C   0  0  0
   10.1391    1.3502    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  1
 12 14  1
 12 15  1
M  END
> <Name>
Molecule5813

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5892

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
396

> <KregionPAH_Count>
0

> <Molecular_Weight>
218.24691

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5814
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.8218   -2.1229    0.0000 O   0  5  0
    1.6281   -2.2462    0.0000 N   0  3  0
    1.1385   -3.3418    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
    0.0000    2.7767    0.0000 C   0  0  0
    1.1393    3.7252    0.0000 C   0  0  0
    0.5656    5.1112    0.0000 S   0  0  0
   -0.9298    4.9939    0.0000 C   0  0  0
   -1.9049    6.1313    0.0000 N   0  0  0
   -3.3803    5.8561    0.0000 C   0  0  0
   -4.1613    6.7671    0.0000 O   0  0  0
   -1.2803    3.5354    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  4  8  2
  6  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 12 16  2
  9 16  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule5814

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5893

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3954

> <KregionPAH_Count>
0

> <Molecular_Weight>
239.20799

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5815
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -4.6640    1.9910    0.0000 C   0  0  0
   -4.7022    0.7916    0.0000 O   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -2.1368   -3.4973    0.0000 O   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    0.4521   -3.4973    0.0000 O   0  0  0
    1.7503   -1.5498    0.0000 O   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    4.1036    2.7856    0.0000 O   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
   -0.5866    2.7824    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 13 15  2
 15 16  1
 16 17  1
 16 18  2
 11 18  1
 18 19  1
  7 19  1
 19 20  2
  3 20  1
M  END
> <Name>
Molecule5815

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5894

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1125

> <KregionPAH_Count>
0

> <Molecular_Weight>
272.25277

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5816
  MOLSOFT 08121118112D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -6.0400    0.9791    0.0000 C   0  0  0
   -4.9998    1.5775    0.0000 C   0  0  0
   -4.9984    2.7775    0.0000 O   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  3
   -3.7006   -0.6045    0.0000 C   0  0  0
   -4.7428   -1.1993    0.0000 O   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 O   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    2.4670   -2.8205    0.0000 C   0  0  0
    3.5033   -3.4255    0.0000 O   0  0  0
    1.4251   -3.4159    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    4.7737   -1.2093    0.0000 O   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    4.7737    1.4291    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    2.4694    2.7388    0.0000 O   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  3
   -0.9221    1.9849    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -2.5030    2.7388    0.0000 O   0  0  0
  1  2  1
  2  3  2
  4  2  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 12 14  1
 11 15  1
 15 16  1
 15 17  2
 17 18  1
 17 19  1
 19 20  1
 19 21  2
 10 21  1
 22 21  1
 22  8  1
 22 23  1
 22 24  1
  4 24  1
 24 25  2
M  END
> <Name>
Molecule5816

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5895

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3939

> <KregionPAH_Count>
0

> <Molecular_Weight>
344.31543

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5819
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.1059   -5.6350    0.0000 O   0  0  0
    4.8111   -4.6641    0.0000 C   0  0  0
    6.0045   -4.7897    0.0000 O   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  0
    4.9531   -1.9978    0.0000 O   0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    2.7343   -2.9815    0.0000 C   0  0  0
    1.6115   -3.9772    0.0000 C   0  0  0
    0.1606   -3.6178    0.0000 C   0  0  0
   -0.8791   -4.6991    0.0000 C   0  0  0
   -0.4625   -6.1401    0.0000 C   0  0  0
    0.9937   -6.4998    0.0000 C   0  0  0
    2.0333   -5.4186    0.0000 C   0  0  0
    4.2567    0.5852    0.0000 N   0  3  0
    5.3963    0.9614    0.0000 O   0  0  0
    3.3615    1.3842    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
  7 14  1
  4 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
  6 21  1
 21 22  2
 21 23  1
M  CHG  2  21   1  23  -1
M  END
> <Name>
Molecule5819

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5898

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1699

> <KregionPAH_Count>
0

> <Molecular_Weight>
309.27294

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5820
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  5  0
    2.6003   -1.4977    0.0000 N   0  3  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 10 12  1
M  CHG  4   1  -1   2   1  10   1  12  -1
M  END
> <Name>
Molecule5820

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5899

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
436

> <KregionPAH_Count>
0

> <Molecular_Weight>
168.10696

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule5822
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.8264   -2.1154    0.0000 C   0  0  0
    1.6332   -2.2426    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  3  7  1
  7  8  2
M  END
> <Name>
Molecule5822

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5901

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1659

> <KregionPAH_Count>
0

> <Molecular_Weight>
111.14176

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5826
  MOLSOFT 08121118112D

  6  6  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  1  6  1
M  END
> <Name>
Molecule5826

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5905

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3786

> <KregionPAH_Count>
0

> <Molecular_Weight>
88.10512

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5828
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.8969    0.4545    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  3
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    6.2387   -0.8917    0.0000 O   0  0  0
    5.2024   -2.6932    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
 10 11  1
  2 12  1
 12 13  2
 12 14  1
M  END
> <Name>
Molecule5828

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5907

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1574

> <KregionPAH_Count>
0

> <Molecular_Weight>
235.06402

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5831
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -6.0802   -1.6113    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 N   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  7 16  1
 11 16  1
  8 17  2
 17 18  1
  5 18  1
 18 19  2
  2 19  1
M  END
> <Name>
Molecule5831

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5910

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3516

> <KregionPAH_Count>
0

> <Molecular_Weight>
243.30252

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5832
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -6.2395    3.5946    0.0000 N   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -6.2352    0.8946    0.0000 Cl  0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  5  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  1
 14 16  2
  9 16  1
M  END
> <Name>
Molecule5832

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5911

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1533

> <KregionPAH_Count>
0

> <Molecular_Weight>
253.1272

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5834
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.2384   -0.9019    0.0000 C   0  0  0
    5.1988   -1.5012    0.0000 C   0  0  0
    3.8990   -0.7508    0.0000 O   0  0  0
    2.5988   -1.5004    0.0000 S   0  0  0
    2.5984   -2.7004    0.0000 O   0  0  0
    3.6377   -2.1009    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  2
  4  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
  7 13  1
M  END
> <Name>
Molecule5834

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5913

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3559

> <KregionPAH_Count>
0

> <Molecular_Weight>
200.25477

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5835
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
    3.9000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  5  7  1
M  END
> <Name>
Molecule5835

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5914

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2764

> <KregionPAH_Count>
0

> <Molecular_Weight>
102.08864

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5836
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.0037    2.7002    0.0000 N   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 O   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
  2 16  1
 10 16  1
M  END
> <Name>
Molecule5836

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5915

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1790

> <KregionPAH_Count>
0

> <Molecular_Weight>
210.23129

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5837
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
    0.0000    3.0008    0.0000 C   0  0  3
    1.2121    3.8625    0.0000 C   0  0  0
    0.7463    5.2884    0.0000 C   0  0  3
    1.4501    6.2603    0.0000 O   0  0  0
   -0.7537    5.2860    0.0000 C   0  0  3
   -1.6387    6.4949    0.0000 C   0  0  0
   -2.8318    6.3658    0.0000 O   0  0  0
   -1.2149    3.8587    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  6  5  1
  6  7  1
  8  7  1
  8  9  1
  8 10  1
 10 11  1
 11 12  1
 10 13  1
  6 13  1
  5 14  1
 14 15  2
 14 16  1
 16 17  1
  3 17  1
 17 18  2
M  END
> <Name>
Molecule5837

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5916

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1219

> <KregionPAH_Count>
0

> <Molecular_Weight>
256.25514

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5838
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    5.1876   -6.0124    0.0000 C   0  0  0
    5.1824   -7.5124    0.0000 C   0  0  0
    3.8808   -8.2579    0.0000 C   0  0  0
    2.5844   -7.5034    0.0000 C   0  0  0
    2.5895   -6.0034    0.0000 C   0  0  0
    3.8756   -9.7586    0.0000 C   0  0  0
    5.1709  -10.5153    0.0000 C   0  0  0
    5.1633  -12.0153    0.0000 C   0  0  0
    3.8605  -12.7587    0.0000 C   0  0  0
    2.5652  -12.0022    0.0000 C   0  0  0
    2.5728  -10.5022    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  2 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 14 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
M  END
> <Name>
Molecule5838

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5917

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1849

> <KregionPAH_Count>
0

> <Molecular_Weight>
284.35114

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5840
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
   -3.3560    1.3452    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  5  9  1
  9 10  2
  2 10  1
M  END
> <Name>
Molecule5840

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5919

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3154

> <KregionPAH_Count>
0

> <Molecular_Weight>
138.12073

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5841
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  4  9  1
  9 10  2
  1 10  1
M  END
> <Name>
Molecule5841

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5920

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3790

> <KregionPAH_Count>
0

> <Molecular_Weight>
129.15858

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5842
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 N   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    3.0008    0.0000 N   0  0  0
    0.7481    4.2096    0.0000 C   0  0  0
   -0.7519    4.2072    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  7  9  1
  6 10  2
 10 11  1
 11 12  2
  4 12  1
 12 13  1
 13 14  2
 13 15  1
 10 16  1
 16 17  2
 16 18  1
M  CHG  4  13   1  15  -1  16   1  18  -1
M  END
> <Name>
Molecule5842

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5921

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1396

> <KregionPAH_Count>
0

> <Molecular_Weight>
252.18362

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule5843
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    6.5000    1.9500    0.0000 Br  0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 Br  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  8  7  1
  8  9  1
  8 10  1
 10 11  1
M  END
> <Name>
Molecule5843

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5922

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1418

> <KregionPAH_Count>
0

> <Molecular_Weight>
285.9611

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5844
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    5.2030   -1.5008    0.0000 C   0  0  0
    6.2431   -2.0994    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  5  4  1
  5  6  1
  6  7  1
  5  8  1
  8  9  2
M  END
> <Name>
Molecule5844

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5923

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2751

> <KregionPAH_Count>
0

> <Molecular_Weight>
126.19616

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5845
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
   -1.7780   -5.3267    0.0000 Cl  0  0  0
   -2.8131   -4.7196    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  4  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  3 20  1
 20 21  1
 10 21  1
 21 22  2
 13 22  1
 17 22  1
M  END
> <Name>
Molecule5845

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5924

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3412

> <KregionPAH_Count>
0

> <Molecular_Weight>
300.78091

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5847
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -6.1357    0.4841    0.0000 C   0  0  0
   -5.7998    1.6362    0.0000 C   0  0  0
   -6.6298    2.5028    0.0000 O   0  0  0
   -4.3418    1.9923    0.0000 N   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -3.0982   -2.7871    0.0000 O   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  7  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  5 19  1
 19 20  1
  9 20  1
 20 21  2
 12 21  1
 16 21  1
M  END
> <Name>
Molecule5847

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5926

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3789

> <KregionPAH_Count>
0

> <Molecular_Weight>
275.30131

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5849
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.9550   -7.5130    0.0000 C   0  0  0
    3.8365   -7.0783    0.0000 C   0  0  0
    3.6068   -5.5952    0.0000 O   0  0  0
    2.2079   -5.0516    0.0000 P   0  0  0
    1.2725   -5.8033    0.0000 O   0  0  0
    2.4394   -6.5640    0.0000 O   0  0  0
    1.2687   -7.5031    0.0000 C   0  0  0
    1.4502   -8.6893    0.0000 C   0  0  0
    1.9800   -3.5800    0.0000 N   0  0  0
    2.5400   -2.1300    0.0000 C   0  0  3
    1.0100   -2.3700    0.0000 C   0  0  3
    0.0900   -1.1500    0.0000 C   0  0  0
   -1.4500   -1.4000    0.0000 C   0  0  0
   -2.4300   -0.2100    0.0000 C   0  0  0
   -1.8700    1.2000    0.0000 C   0  0  0
   -0.3200    1.4400    0.0000 C   0  0  0
    0.5700    0.2700    0.0000 C   0  0  0
    2.1200    0.5100    0.0000 C   0  0  0
    2.6800    1.9200    0.0000 C   0  0  0
    4.2100    2.1600    0.0000 C   0  0  0
    5.1800    0.9500    0.0000 C   0  0  0
    4.6300   -0.4300    0.0000 C   0  0  0
    3.1000   -0.6700    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  4  9  1
 10  9  1
 10 11  1
 11  9  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 10 23  1
 18 23  1
M  END
> <Name>
Molecule5849

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5928

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1915

> <KregionPAH_Count>
0

> <Molecular_Weight>
329.33006

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5850
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 S   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
  9 11  1
  6 12  1
 12 13  2
 12 14  1
M  CHG  4   9   1  11  -1  12   1  14  -1
M  END
> <Name>
Molecule5850

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5929

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3613

> <KregionPAH_Count>
0

> <Molecular_Weight>
214.19854

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule5851
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.2253   -8.1139    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    4.1470   -8.1099    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 N   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  3
    4.9336   -3.1588    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -4.9395    1.3433    0.0000 O   0  0  0
   -3.8969   -0.4545    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  2
 15 17  1
 13 18  1
 18 19  2
 10 19  1
M  END
> <Name>
Molecule5851

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
91

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5930

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
266.33608

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5852
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988   -1.5004    0.0000 C   0  0  0
   -3.6380   -2.1004    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  6  8  1
  8  9  3
M  END
> <Name>
Molecule5852

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5931

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1655

> <KregionPAH_Count>
0

> <Molecular_Weight>
117.14788

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5853
  MOLSOFT 08121118112D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.7998    0.0000    0.0000 C   0  0  0
   22.0998    0.7500    0.0000 C   0  0  0
   23.1393    0.1503    0.0000 O   0  0  0
   22.0998    1.9500    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  2
 18 20  1
M  END
> <Name>
Molecule5853

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5932

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
289

> <KregionPAH_Count>
0

> <Molecular_Weight>
280.44548

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5854
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
M  END
> <Name>
Molecule5854

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5933

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2735

> <KregionPAH_Count>
0

> <Molecular_Weight>
108.5236

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5855
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  2
  4 10  1
M  END
> <Name>
Molecule5855

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5934

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2620

> <KregionPAH_Count>
0

> <Molecular_Weight>
156.5664

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5856
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
M  END
> <Name>
Molecule5856

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5935

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
791

> <KregionPAH_Count>
0

> <Molecular_Weight>
147.00196

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5860
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 C   0  0  0
   -2.5956    2.7031    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  5  8  1
  8  9  1
  8 10  2
  2 10  1
M  END
> <Name>
Molecule5860

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5939

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1146

> <KregionPAH_Count>
0

> <Molecular_Weight>
175.01206

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5861
  MOLSOFT 08121118112D

 25 30  0  0  0  0  0  0  0  0999 V2000
   -6.0845   -0.4882    0.0000 O   0  0  0
   -5.0500    0.1200    0.0000 C   0  0  0
   -5.0500    1.5500    0.0000 C   0  0  0
   -3.8100    2.2500    0.0000 C   0  0  0
   -2.5400    1.5500    0.0000 C   0  0  0
   -2.5400    0.1200    0.0000 C   0  0  0
   -3.8100   -0.5700    0.0000 C   0  0  0
   -1.3900   -0.6000    0.0000 C   0  0  0
   -1.4100   -2.1300    0.0000 C   0  0  0
   -0.1000   -2.8900    0.0000 C   0  0  0
   -0.1000   -4.4000    0.0000 C   0  0  0
    1.2100   -5.1500    0.0000 C   0  0  0
    2.5200   -4.3800    0.0000 C   0  0  0
    2.5200   -2.8700    0.0000 C   0  0  0
    1.2100   -2.1100    0.0000 C   0  0  0
    1.1900   -0.5700    0.0000 C   0  0  0
    2.4400    0.1200    0.0000 C   0  0  0
    2.4400    1.5500    0.0000 C   0  0  0
    3.7800    2.2900    0.0000 C   0  0  0
    3.7800    3.8300    0.0000 C   0  0  0
    2.4600    4.5900    0.0000 C   0  0  0
    1.1900    3.7700    0.0000 C   0  0  0
    1.1900    2.2500    0.0000 C   0  0  0
    0.0000    1.5500    0.0000 C   0  0  0
    0.0000    0.1200    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
 23 24  1
  5 24  1
 24 25  2
  8 25  1
 16 25  1
M  END
> <Name>
Molecule5861

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5940

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1726

> <KregionPAH_Count>
0

> <Molecular_Weight>
318.36735

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5862
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 Cl  0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
M  END
> <Name>
Molecule5862

> <AcidHalide_Count>
1

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5941

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1492

> <KregionPAH_Count>
0

> <Molecular_Weight>
175.01206

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5864
  MOLSOFT 08121118112D

 28 32  0  0  0  0  0  0  0  0999 V2000
    5.8362   -4.7165    0.0000 C   0  0  0
    4.6404   -4.6168    0.0000 O   0  0  0
    4.0000   -3.2600    0.0000 C   0  0  0
    4.8800   -2.0000    0.0000 C   0  0  0
    4.2400   -0.5900    0.0000 C   0  0  0
    4.9350    0.3883    0.0000 O   0  0  0
    2.7000   -0.4500    0.0000 C   0  0  0
    2.0400    0.9300    0.0000 C   0  0  0
    2.7188    1.9196    0.0000 O   0  0  0
    0.5000    1.0500    0.0000 C   0  0  0
   -0.1300    2.4500    0.0000 C   0  0  0
    0.7432    3.6702    0.0000 O   0  0  0
    0.2480    4.7632    0.0000 C   0  0  0
   -1.6600    2.6000    0.0000 C   0  0  0
   -2.5400    1.3200    0.0000 C   0  0  0
   -4.0800    1.1300    0.0000 O   0  0  0
   -4.3800   -0.3300    0.0000 C   0  0  3
   -5.5100   -1.4000    0.0000 O   0  0  0
   -4.8600   -2.8000    0.0000 C   0  0  0
   -3.3300   -2.6100    0.0000 C   0  0  0
   -3.0300   -1.1000    0.0000 C   0  0  3
   -1.9000    0.0000    0.0000 C   0  0  0
   -0.3500   -0.1800    0.0000 C   0  0  0
    0.2600   -1.5800    0.0000 O   0  0  0
    1.8000   -1.7200    0.0000 C   0  0  0
    2.4500   -3.1200    0.0000 C   0  0  0
    1.5865   -4.3469    0.0000 O   0  0  0
    2.0902   -5.4361    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 12 13  1
 11 14  1
 14 15  2
 15 16  1
 17 16  1
 17 18  1
 18 19  1
 19 20  2
 21 20  1
 17 21  1
 21 22  1
 15 22  1
 22 23  2
 10 23  1
 23 24  1
 24 25  1
  7 25  1
 25 26  2
  3 26  1
 26 27  1
 27 28  1
M  END
> <Name>
Molecule5864

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5943

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3460

> <KregionPAH_Count>
0

> <Molecular_Weight>
384.33623

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5865
  MOLSOFT 08121118112D

 27 31  0  0  0  0  0  0  0  0999 V2000
   -1.7849   -6.6994    0.0000 C   0  0  0
   -0.7488   -6.0941    0.0000 O   0  0  0
   -0.7554   -4.5938    0.0000 C   0  0  0
   -2.0621   -3.8179    0.0000 C   0  0  0
   -2.0621   -2.3275    0.0000 C   0  0  0
   -0.7554   -1.5721    0.0000 C   0  0  0
    0.5308   -2.3275    0.0000 C   0  0  0
    1.8375   -1.5721    0.0000 C   0  0  0
    1.8375    0.0000    0.0000 C   0  0  0
    3.1442    0.6533    0.0000 N   0  0  0
    4.1650    0.0225    0.0000 C   0  0  0
    3.1442    2.1642    0.0000 C   0  0  0
    4.1871    2.7578    0.0000 O   0  0  0
    1.8375    2.9400    0.0000 C   0  0  0
    1.8375    4.1400    0.0000 O   0  0  0
    0.5308    2.1642    0.0000 C   0  0  0
   -0.7554    2.9400    0.0000 C   0  0  0
   -2.0621    2.1642    0.0000 C   0  0  0
   -3.5117    2.6133    0.0000 O   0  0  0
   -4.3079    1.4700    0.0000 C   0  0  0
   -3.5117    0.2042    0.0000 O   0  0  0
   -2.0621    0.6533    0.0000 C   0  0  0
   -0.7554    0.0000    0.0000 C   0  0  0
    0.5308    0.6533    0.0000 C   0  0  0
    0.5308   -3.8179    0.0000 C   0  0  0
    1.8380   -4.5559    0.0000 O   0  0  0
    1.8505   -5.7558    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 10 12  1
 12 13  2
 12 14  1
 14 15  2
 14 16  1
 16 17  2
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 18 22  2
 22 23  1
  6 23  1
 23 24  2
  9 24  1
 16 24  1
  7 25  2
  3 25  1
 25 26  1
 26 27  1
M  END
> <Name>
Molecule5865

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5944

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
746

> <KregionPAH_Count>
0

> <Molecular_Weight>
365.33619

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5867
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 Br  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Br  0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
M  END
> <Name>
Molecule5867

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5946

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1001

> <KregionPAH_Count>
0

> <Molecular_Weight>
201.88774

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5868
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 N   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -4.9360   -1.3500    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
 12 13  2
  4 13  1
 13 14  1
 14 15  2
  2 15  1
 15 16  1
M  END
> <Name>
Molecule5868

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5947

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
454

> <KregionPAH_Count>
0

> <Molecular_Weight>
211.21936

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5869
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -3.7316    2.3699    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 11 16  1
 16 17  2
  8 17  1
 17 18  1
 18 19  2
  2 19  1
  6 19  1
M  END
> <Name>
Molecule5869

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5948

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
531

> <KregionPAH_Count>
1

> <Molecular_Weight>
242.31446

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5871
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Cl  0  0  0
    3.6391   -0.6002    0.0000 Cl  0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  4  6  1
  4  7  1
M  END
> <Name>
Molecule5871

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5950

> <Kazius>
1

> <KaziusExpAmes>
0
0

> <KaziusIndex>
1997
4312

> <KregionPAH_Count>
0

> <Molecular_Weight>
163.38714

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5873
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  5  0
    2.6003   -1.4977    0.0000 N   0  3  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -0.2688   -5.8520    0.0000 O   0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  0
   -2.6131   -7.4988    0.0000 C   0  0  0
   -3.9147   -8.2443    0.0000 C   0  0  0
   -5.2111   -7.4898    0.0000 C   0  0  0
   -5.2060   -5.9898    0.0000 C   0  0  0
   -3.9043   -5.2443    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule5873

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5952

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
881

> <KregionPAH_Count>
0

> <Molecular_Weight>
253.25274

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5874
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
  -13.4803   -0.5548    0.0000 C   0  0  0
  -12.4419   -1.1564    0.0000 C   0  0  0
  -11.1406   -0.4088    0.0000 C   0  0  0
   -9.8420   -1.1611    0.0000 C   0  0  0
   -8.5406   -0.4135    0.0000 C   0  0  0
   -7.2420   -1.1658    0.0000 C   0  0  0
   -5.9406   -0.4182    0.0000 C   0  0  0
   -4.6420   -1.1706    0.0000 C   0  0  0
   -3.3407   -0.4229    0.0000 C   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 11 10  1
 11 12  1
 12 13  1
 11 13  1
M  END
> <Name>
Molecule5874

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5954

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
298

> <KregionPAH_Count>
0

> <Molecular_Weight>
184.31836

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5875
  MOLSOFT 08121118112D

  6  6  0  0  0  0  0  0  0  0999 V2000
   -1.7892   -1.0330    0.0000 Cl  0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 O   0  0  0
    0.0000    0.8660    0.0000 C   0  0  3
    0.0032    2.3561    0.0000 C   0  0  0
    1.0433    2.9545    0.0000 Br  0  0  0
  2  1  1
  2  3  1
  4  3  1
  2  4  1
  4  5  1
  5  6  1
M  END
> <Name>
Molecule5875

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5955

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
290

> <KregionPAH_Count>
0

> <Molecular_Weight>
171.42026

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5877
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
    0.0000    3.0008    0.0000 C   0  0  0
    1.2978    3.7529    0.0000 C   0  0  0
    1.2954    5.2529    0.0000 C   0  0  0
   -0.0048    6.0009    0.0000 C   0  0  0
   -0.0067    7.2009    0.0000 N   0  0  0
   -1.3026    5.2488    0.0000 C   0  0  0
   -2.3428    5.8471    0.0000 C   0  0  0
   -1.3002    3.7488    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  4  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  1
 14 16  2
  9 16  1
M  END
> <Name>
Molecule5877

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5957

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3108

> <KregionPAH_Count>
0

> <Molecular_Weight>
212.29023

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5879
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -6.0400    0.9791    0.0000 O   0  5  0
   -4.9998    1.5775    0.0000 N   0  3  0
   -4.9984    2.7775    0.0000 O   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
  7 15  1
 15 16  2
  4 16  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule5879

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5959

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3974

> <KregionPAH_Count>
0

> <Molecular_Weight>
211.21606

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5882
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.7390    2.9810    0.0000 N   0  0  0
   -4.2067    3.2905    0.0000 C   0  0  0
   -4.8193    4.6606    0.0000 C   0  0  0
   -4.0353    5.9336    0.0000 C   0  0  0
   -4.7489    7.2530    0.0000 C   0  0  0
   -6.2483    7.2947    0.0000 C   0  0  0
   -7.0341    6.0170    0.0000 C   0  0  0
   -6.3205    4.6976    0.0000 C   0  0  0
   -4.9546    1.9903    0.0000 C   0  0  0
   -3.9492    0.8772    0.0000 N   0  0  0
   -6.4469    1.8311    0.0000 C   0  0  0
   -7.4153    2.9701    0.0000 C   0  0  0
   -8.8906    2.6991    0.0000 C   0  0  0
   -9.3937    1.2860    0.0000 C   0  0  0
   -8.4213    0.1438    0.0000 C   0  0  0
   -6.9460    0.4147    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  4  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
  9 16  2
 16 17  1
  7 17  1
 16 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
M  END
> <Name>
Molecule5882

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5962

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3884

> <KregionPAH_Count>
0

> <Molecular_Weight>
296.36514

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5885
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
  1  2  1
  2  3  2
  4  2  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  4  9  1
  7 10  1
 10 11  2
M  END
> <Name>
Molecule5885

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5965

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3515

> <KregionPAH_Count>
0

> <Molecular_Weight>
150.21756

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5889
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  3
   -5.3200    0.7861    0.0000 C   0  0  0
   -4.5654   -0.5102    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  8  7  1
  8  9  1
  9 10  1
  8 10  1
  6 11  1
 11 12  2
  3 12  1
M  END
> <Name>
Molecule5889

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5969

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1179

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.20108

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5891
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    4.9372   -1.3609    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 10 12  2
  6 12  1
M  END
> <Name>
Molecule5891

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5971

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2817

> <KregionPAH_Count>
0

> <Molecular_Weight>
165.2322

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5892
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
M  END
> <Name>
Molecule5892

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5972

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2142

> <KregionPAH_Count>
0

> <Molecular_Weight>
101.10387

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5893
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -5.1933    2.7032    0.0000 C   0  0  0
   -5.1950    1.5032    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 N   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    5.1950   -1.5032    0.0000 O   0  0  0
    5.1933   -2.7032    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -4.9360   -1.3500    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
  9 11  2
 11 12  1
 12 13  1
 11 14  1
 14 15  2
  7 15  1
 15 16  1
 16 17  2
  5 17  1
 17 18  1
 18 19  2
  3 19  1
 19 20  1
M  END
> <Name>
Molecule5893

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5973

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
124

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.28656

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5894
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -2.5030   -2.5190    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    2.4694   -2.5190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 N   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    5.0387   -1.3529    0.0000 N   0  3  0
    6.0772   -0.7516    0.0000 O   0  0  0
    5.0406   -2.5529    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  2  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
 13 14  1
 14 15  2
  6 15  1
  9 15  1
 12 16  1
 16 17  2
 16 18  1
M  CHG  2  16   1  18  -1
M  END
> <Name>
Molecule5894

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5974

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2822

> <KregionPAH_Count>
0

> <Molecular_Weight>
242.23339

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5896
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule5896

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5976

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3073

> <KregionPAH_Count>
0

> <Molecular_Weight>
153.13538

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5898
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
    6.3711   -2.8886    0.0000 C   0  0  0
    6.0065   -1.7453    0.0000 O   0  0  0
    4.5403   -1.4244    0.0000 C   0  0  0
    3.5610   -2.5149    0.0000 C   0  0  0
    2.0921   -2.2256    0.0000 C   0  0  0
    1.3075   -3.1336    0.0000 O   0  0  0
    1.5802   -0.7790    0.0000 C   0  0  0
    2.5595    0.2893    0.0000 C   0  0  0
    2.0921    1.7360    0.0000 N   0  0  0
    0.6232    2.0476    0.0000 C   0  0  0
   -0.3338    0.9348    0.0000 C   0  0  0
   -1.8473    0.9348    0.0000 C   0  0  0
   -2.8710    2.0476    0.0000 C   0  0  0
   -4.3400    1.7360    0.0000 C   0  0  0
   -4.8073    0.2671    0.0000 C   0  0  0
   -3.7613   -0.8235    0.0000 C   0  0  0
   -2.2924   -0.4674    0.0000 C   0  0  0
   -1.0683   -1.3576    0.0000 N   0  0  0
    0.0890   -0.4674    0.0000 C   0  0  0
    4.0729    0.0000    0.0000 C   0  0  0
    4.8653    0.9011    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 12 17  2
 17 18  1
 18 19  2
  7 19  1
 11 19  1
  8 20  1
  3 20  1
 20 21  2
M  END
> <Name>
Molecule5898

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5978

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
977

> <KregionPAH_Count>
0

> <Molecular_Weight>
282.29396

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5899
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.2535   -9.7611    0.0000 C   0  0  0
    1.5502   -8.7888    0.0000 C   0  0  0
    2.1626   -7.4186    0.0000 C   0  0  0
    1.2830   -6.2026    0.0000 O   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    3.0890   -4.7091    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 N   0  3  0
   -1.0432    3.3727    0.0000 O   0  0  0
    1.0350    3.3761    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
  9 13  2
 11 14  1
 14 15  2
 14 16  1
M  CHG  2  14   1  16  -1
M  END
> <Name>
Molecule5899

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5979

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2043

> <KregionPAH_Count>
0

> <Molecular_Weight>
225.19804

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5900
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
M  END
> <Name>
Molecule5900

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5980

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1471

> <KregionPAH_Count>
0

> <Molecular_Weight>
98.143

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5901
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.3394    0.1503    0.0000 N   0  0  0
  1  2  1
  2  3  1
  2  4  1
M  END
> <Name>
Molecule5901

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5981

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2687

> <KregionPAH_Count>
0

> <Molecular_Weight>
59.11026

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5902
  MOLSOFT 08121118112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 N   0  3  0
   11.4393    0.5997    0.0000 O   0  0  0
   10.3999   -1.2000    0.0000 O   0  5  0
    5.2030   -1.5008    0.0000 N   0  3  0
    6.2431   -2.0994    0.0000 O   0  0  0
    4.1649   -2.1026    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
  5 12  1
 12 13  2
 12 14  1
M  CHG  4   9   1  11  -1  12   1  14  -1
M  END
> <Name>
Molecule5902

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5982

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1271

> <KregionPAH_Count>
0

> <Molecular_Weight>
207.18452

> <N_nitro_Count>
1

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5903
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  3
    4.5642   -5.0103    0.0000 C   0  0  0
    5.3142   -3.7112    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 15  1  1
 15 16  1
 16 17  1
 15 17  1
M  END
> <Name>
Molecule5903

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5983

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1785

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.27046

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5906
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    5.3415    1.7397    0.0000 C   0  0  0
    4.5407    0.8460    0.0000 C   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.0464    3.5682    0.0000 N   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 N   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -4.2950    0.7495    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 10 12  2
 12 13  1
 13 14  2
  8 14  1
 14 15  1
 15 16  2
 16 17  1
  3 17  1
  7 17  2
M  END
> <Name>
Molecule5906

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5986

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2586

> <KregionPAH_Count>
0

> <Molecular_Weight>
227.26511

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5907
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    2.5972    1.5031    0.0000 C   0  0  0
    2.5951    3.0039    0.0000 C   0  0  3
    3.3408    4.2142    0.0000 C   0  0  0
    1.8408    4.2089    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  3
   -5.3200    0.7861    0.0000 C   0  0  0
   -4.5654   -0.5102    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
    0.0031   -3.0008    0.0000 C   0  0  0
    1.3039   -3.7494    0.0000 C   0  0  3
    1.9792   -5.0003    0.0000 C   0  0  0
    2.7246   -3.6986    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  5  7  1
  3  8  1
  8  9  2
  8 10  1
 10 11  1
 12 11  1
 12 13  1
 13 14  1
 12 14  1
 10 15  1
 15 16  2
 15 17  1
  2 17  1
 17 18  1
 19 18  1
 19 20  1
 20 21  1
 19 21  1
M  END
> <Name>
Molecule5907

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5987

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2638

> <KregionPAH_Count>
0

> <Molecular_Weight>
297.264

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
3

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5908
  MOLSOFT 08121118112D

 20 24  0  0  0  0  0  0  0  0999 V2000
    3.5871   -1.5034    0.0000 O   0  0  0
    2.4133   -1.7530    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.4513   -2.0201    0.0000 C   0  0  0
   -2.1396   -3.4874    0.0000 C   0  0  0
   -0.5701   -4.1788    0.0000 C   0  0  0
    0.0400   -5.5491    0.0000 C   0  0  0
   -0.8417   -6.7626    0.0000 C   0  0  0
   -0.2315   -8.1329    0.0000 C   0  0  0
    1.2602   -8.2897    0.0000 C   0  0  0
    2.1419   -7.0762    0.0000 C   0  0  0
    1.5318   -5.7059    0.0000 C   0  0  0
    2.4135   -4.4923    0.0000 C   0  0  0
    1.8032   -3.1233    0.0000 C   0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
 17 18  2
  2 18  1
 18 19  1
 10 19  1
 19 20  2
  3 20  1
  7 20  1
M  END
> <Name>
Molecule5908

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5988

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3852

> <KregionPAH_Count>
0

> <Molecular_Weight>
254.28209

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
3

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5916
  MOLSOFT 08121118112D

 41 40  0  0  0  0  0  0  0  0999 V2000
   10.6519   -8.8579    0.0000 C   0  0  0
   11.6913   -8.2582    0.0000 C   0  0  0
   11.6928   -6.7574    0.0000 O   0  0  0
   10.3942   -6.0049    0.0000 C   0  0  0
    9.3542   -6.6036    0.0000 O   0  0  0
   10.3956   -4.5041    0.0000 C   0  0  3
   11.4356   -3.9054    0.0000 C   0  0  0
    9.0971   -3.7516    0.0000 C   0  0  0
    9.0985   -2.2508    0.0000 C   0  0  3
    8.0597   -1.6502    0.0000 C   0  0  0
   10.3985   -1.5008    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  3
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  3
   12.9999    1.2000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  3
   16.8999    0.7500    0.0000 C   0  0  0
   16.9013    2.2508    0.0000 C   0  0  3
   15.8624    2.8515    0.0000 C   0  0  0
   15.5747    1.4886    0.0000 C   0  0  0
   14.7094    1.9898    0.0000 C   0  0  0
   18.2013    3.0008    0.0000 C   0  0  0
   18.2024    4.2008    0.0000 O   0  0  0
   19.2401    2.4002    0.0000 O   0  0  0
   15.6030   -1.5008    0.0000 C   0  0  0
   14.5648   -2.1026    0.0000 O   0  0  0
   16.9038   -2.2494    0.0000 O   0  0  0
   16.9069   -3.7502    0.0000 C   0  0  0
   17.9470   -4.3487    0.0000 C   0  0  0
   12.9999   -1.5007    0.0000 C   0  0  0
   12.1342   -2.0013    0.0000 O   0  0  0
   14.0393   -2.1004    0.0000 O   0  0  0
    9.1022    0.7539    0.0000 C   0  0  0
    8.0615    0.1564    0.0000 O   0  0  0
    9.1053    2.2547    0.0000 O   0  0  0
    7.8075    3.0086    0.0000 C   0  0  0
    7.8100    4.2086    0.0000 C   0  0  0
    7.7719   -3.0131    0.0000 C   0  0  0
    6.7336   -2.4116    0.0000 O   0  0  0
    7.7702   -4.0131    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  6  4  1
  6  7  1
  6  8  1
  9  8  1
  9 10  1
  9 11  1
 12 11  1
 12 13  1
 14 13  1
 14 15  1
 14 16  1
 17 16  1
 17 18  1
 19 18  1
 19 20  1
 19 21  1
 21 22  1
 19 23  1
 23 24  2
 23 25  1
 17 26  1
 26 27  2
 26 28  1
 28 29  1
 29 30  1
 14 31  1
 31 32  2
 31 33  1
 12 34  1
 34 35  2
 34 36  1
 36 37  1
 37 38  1
  9 39  1
 39 40  2
 39 41  1
M  END
> <Name>
Molecule5916

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5997

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3943

> <KregionPAH_Count>
0

> <Molecular_Weight>
588.68422

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5917
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
   -2.5988    1.5004    0.0000 C   0  0  0
   -2.5996    2.7004    0.0000 Cl  0  0  0
   -3.6378    0.9001    0.0000 Cl  0  0  0
   -3.6383    2.0999    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  5  9  1
  9 10  1
  9 11  1
  9 12  1
M  END
> <Name>
Molecule5917

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5998

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1182

> <KregionPAH_Count>
0

> <Molecular_Weight>
264.36372

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5918
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    0.2609    1.3502    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  2
M  END
> <Name>
Molecule5918

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
1

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5999

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2453

> <KregionPAH_Count>
0

> <Molecular_Weight>
103.11975

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5919
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
M  END
> <Name>
Molecule5919

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6000

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
622

> <KregionPAH_Count>
0

> <Molecular_Weight>
123.1094

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5922
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -5.2030    4.9560    0.0000 C   0  0  0
   -5.2049    3.7560    0.0000 C   0  0  0
   -3.9067    3.0027    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6486   -1.3517    0.0000 O   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2928    2.6973    0.0000 O   0  0  0
   -6.2452    3.1579    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
  5 16  1
 16 17  2
  2 18  1
M  END
> <Name>
Molecule5922

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6003

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
673

> <KregionPAH_Count>
0

> <Molecular_Weight>
242.26986

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5924
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -5.2049    2.6909    0.0000 Cl  0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.5291   -1.3672    0.0000 Cl  0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -2.8526   -1.3510    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  7 14  1
 14 15  1
  5 16  1
 16 17  2
  2 17  1
M  END
> <Name>
Molecule5924

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6005

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
790

> <KregionPAH_Count>
0

> <Molecular_Weight>
288.55702

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5925
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.9760   -1.9598    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -4.2918   -1.9628    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -4.2950    0.7495    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 N   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.0464    3.5682    0.0000 N   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    4.2483    0.9031    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  8 10  1
 10 11  2
  4 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  1
 16 18  1
  2 18  1
 12 18  2
M  END
> <Name>
Molecule5925

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6006

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1035

> <KregionPAH_Count>
0

> <Molecular_Weight>
241.2917

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5927
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -4.9447    3.6050    0.0000 C   0  0  0
   -3.9067    3.0027    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 O   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    3.6321    1.3486    0.0000 O   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6486   -1.3517    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 11 13  1
  6 13  2
 13 14  1
 14 15  2
  4 15  1
 15 16  1
M  END
> <Name>
Molecule5927

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6008

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2264

> <KregionPAH_Count>
0

> <Molecular_Weight>
217.26369

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5929
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
M  END
> <Name>
Molecule5929

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6010

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2415

> <KregionPAH_Count>
0

> <Molecular_Weight>
122.1677

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5930
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.9742    5.8074    0.0000 O   0  0  0
    3.9294    5.2172    0.0000 C   0  0  0
    2.6375    5.9794    0.0000 C   0  0  0
    1.3315    5.2417    0.0000 C   0  0  0
    1.3173    3.7417    0.0000 C   0  0  0
    0.0120    3.0009    0.0000 N   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.6093    2.9796    0.0000 C   0  0  0
    3.9153    3.7173    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  8 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  7 20  1
 15 20  1
  5 21  1
 21 22  2
  2 22  1
M  END
> <Name>
Molecule5930

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6011

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2826

> <KregionPAH_Count>
0

> <Molecular_Weight>
286.32726

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5932
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 S   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
M  END
> <Name>
Molecule5932

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6013

> <Kazius>
1

> <KaziusExpAmes>
0
0

> <KaziusIndex>
2435
2995

> <KregionPAH_Count>
0

> <Molecular_Weight>
92.11696

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5934
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -4.6549    0.8867    0.0000 O   0  5  0
   -3.6187    1.4919    0.0000 N   0  3  0
   -3.6251    2.6919    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.0907   -2.3426    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 O   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.0825    2.3453    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  2
 11 13  1
  7 13  1
 13 14  2
  4 14  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule5934

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6015

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
570

> <KregionPAH_Count>
0

> <Molecular_Weight>
193.11312

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5935
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
   -3.3385    0.7771    0.0000 N   0  0  0
   -3.3407   -0.4229    0.0000 C   0  0  0
   -4.3812   -1.0207    0.0000 O   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  5  7  1
M  END
> <Name>
Molecule5935

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6016

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4332

> <KregionPAH_Count>
0

> <Molecular_Weight>
101.10388

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5936
  MOLSOFT 08121118112D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.3039    3.7494    0.0000 N   0  0  0
   -1.3070    5.2502    0.0000 C   0  0  0
   -0.2688    5.8520    0.0000 O   0  0  0
   -2.6078    5.9988    0.0000 C   0  0  0
   -2.6109    7.4996    0.0000 C   0  0  0
   -3.9118    8.2481    0.0000 C   0  0  0
   -3.9149    9.7490    0.0000 C   0  0  0
   -5.2157   10.4975    0.0000 C   0  0  0
   -5.2188   11.9983    0.0000 C   0  0  0
   -6.5196   12.7469    0.0000 C   0  0  0
   -6.5221   13.9469    0.0000 C   0  0  0
   -7.5578   12.1451    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 16 18  1
  5 19  2
 19 20  1
 20 21  2
  3 21  1
 21 22  1
M  END
> <Name>
Molecule5936

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6017

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3648

> <KregionPAH_Count>
0

> <Molecular_Weight>
307.42776

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5937
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5934   -4.2039    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  3
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
M  END
> <Name>
Molecule5937

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6018

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1366

> <KregionPAH_Count>
0

> <Molecular_Weight>
133.14728

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5939
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    2.3548    0.7651    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  5  7  1
  7  8  1
  2  8  1
M  END
> <Name>
Molecule5939

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6020

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4166

> <KregionPAH_Count>
0

> <Molecular_Weight>
112.12651

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5940
  MOLSOFT 08121118112D

 42 41  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.7998    0.0000    0.0000 C   0  0  0
   22.0998    0.7500    0.0000 C   0  0  0
   22.0998    1.9500    0.0000 O   0  0  0
   23.3998    0.0000    0.0000 N   0  0  0
   24.6998    0.7500    0.0000 C   0  0  0
   25.9998    0.0000    0.0000 C   0  0  0
   27.2998    0.7500    0.0000 N   0  0  0
   28.5998    0.0000    0.0000 C   0  0  0
   28.5998   -1.2000    0.0000 O   0  0  0
   29.8998    0.7500    0.0000 C   0  0  0
   31.1998    0.0000    0.0000 C   0  0  0
   32.4998    0.7500    0.0000 C   0  0  0
   33.7997    0.0000    0.0000 C   0  0  0
   35.0997    0.7500    0.0000 C   0  0  0
   36.3997    0.0000    0.0000 C   0  0  0
   37.6997    0.7500    0.0000 C   0  0  0
   38.9997    0.0000    0.0000 C   0  0  0
   40.2997    0.7500    0.0000 C   0  0  0
   41.5997    0.0000    0.0000 C   0  0  0
   42.8997    0.7500    0.0000 C   0  0  0
   44.1997    0.0000    0.0000 C   0  0  0
   45.4997    0.7500    0.0000 C   0  0  0
   46.7996    0.0000    0.0000 C   0  0  0
   48.0996    0.7500    0.0000 C   0  0  0
   49.3996    0.0000    0.0000 C   0  0  0
   50.4390    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  2
 18 20  1
 20 21  1
 21 22  1
 22 23  1
 23 24  1
 24 25  2
 24 26  1
 26 27  1
 27 28  1
 28 29  1
 29 30  1
 30 31  1
 31 32  1
 32 33  1
 33 34  1
 34 35  1
 35 36  1
 36 37  1
 37 38  1
 38 39  1
 39 40  1
 40 41  1
 41 42  1
M  END
> <Name>
Molecule5940

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6021

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2884

> <KregionPAH_Count>
0

> <Molecular_Weight>
593.02224

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5941
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  1
  7  9  2
  2  9  1
M  END
> <Name>
Molecule5941

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6022

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
808

> <KregionPAH_Count>
0

> <Molecular_Weight>
163.99272

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5942
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0446    3.6095    0.0000 O   0  5  0
   -0.9971    3.0138    0.0000 N   0  3  0
   -2.0337    3.6184    0.0000 O   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.0907   -2.3426    0.0000 Cl  0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 S   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
  9 11  2
 11 12  1
 12 13  1
  4 13  1
  8 13  2
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule5942

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6023

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
150

> <KregionPAH_Count>
0

> <Molecular_Weight>
214.62892

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5945
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
    2.5312    2.1277    0.0000 C   0  0  0
    1.7700    1.2000    0.0000 N   0  0  0
    0.9600    2.0000    0.0000 C   0  0  0
    0.3492    3.0329    0.0000 O   0  0  0
    0.9500    0.5600    0.0000 C   0  0  3
    0.0200    1.8700    0.0000 C   0  0  0
   -1.4900    1.3800    0.0000 C   0  0  0
   -2.8800    2.1800    0.0000 C   0  0  0
   -4.2600    1.3700    0.0000 C   0  0  0
   -4.2600   -0.1900    0.0000 C   0  0  0
   -2.8800   -1.0100    0.0000 C   0  0  3
   -2.8800   -2.2100    0.0000 O   0  0  0
   -1.4900   -0.2100    0.0000 C   0  0  3
    0.0200   -0.7000    0.0000 N   0  0  0
    0.6000   -2.1900    0.0000 C   0  0  0
    0.4147   -3.3756    0.0000 O   0  0  0
    1.6100   -0.9500    0.0000 C   0  0  3
    2.1454   -2.3135    0.0000 C   0  0  0
    3.3312   -2.4972    0.0000 O   0  0  0
    3.2800   -0.9400    0.0000 S   0  0  0
    2.5400    0.4700    0.0000 S   0  0  0
  1  2  1
  2  3  1
  3  4  2
  5  3  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 11 10  1
 11 12  1
 11 13  1
 13  7  1
 13 14  1
  5 14  1
 14 15  1
 15 16  2
 17 15  1
 17  2  1
 17 18  1
 18 19  1
 17 20  1
 20 21  1
  5 21  1
M  END
> <Name>
Molecule5945

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6026

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1310

> <KregionPAH_Count>
0

> <Molecular_Weight>
326.39126

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5949
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -5.7602    0.2253    0.0000 O   0  5  0
   -4.7022    0.7916    0.0000 N   0  3  0
   -4.6640    1.9910    0.0000 O   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
    1.7385    4.4541    0.0000 N   0  3  0
    0.6949    5.0465    0.0000 O   0  0  0
    2.7731    5.0620    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
  7 16  1
 16 17  2
  4 17  1
 13 18  1
 18 19  2
 18 20  1
M  CHG  4   1  -1   2   1  18   1  20  -1
M  END
> <Name>
Molecule5949

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6030

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
969

> <KregionPAH_Count>
1

> <Molecular_Weight>
268.22431

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule5950
  MOLSOFT 08121118112D

 29 32  0  0  0  0  0  0  0  0999 V2000
    5.6343    6.8943    0.0000 C   0  0  0
    4.5964    6.2919    0.0000 C   0  0  0
    3.5560    6.8899    0.0000 C   0  0  0
    4.5939    7.4919    0.0000 C   0  0  0
    4.5988    4.7911    0.0000 N   0  0  0
    3.3007    4.0378    0.0000 C   0  0  0
    2.2604    4.6358    0.0000 O   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    0.8030   -0.3650    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3
   -1.6930    0.8167    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    2.0413    2.9885    0.0000 C   0  0  0
   -5.4839   -2.5865    0.0000 C   0  0  0
   -6.5200   -1.9812    0.0000 O   0  0  0
   -5.4904   -3.7865    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  2
  8  6  1
  8  9  1
  9 10  1
 11 10  1
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  1
 20 19  1
 20 15  1
 20 21  1
 20 22  1
 12 22  1
 22 23  1
 23 24  1
 25 24  1
  8 25  1
 11 25  1
 25 26  1
 17 27  1
 27 28  2
 27 29  1
M  END
> <Name>
Molecule5950

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6031

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
53

> <KregionPAH_Count>
0

> <Molecular_Weight>
399.56617

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
2

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5951
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -2.3272    3.6028    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.9122   -1.4966    0.0000 C   0  0  0
   -4.9506   -0.8952    0.0000 O   0  0  0
   -3.9141   -2.6966    0.0000 O   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 F   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 F   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    3.8926    1.4990    0.0000 C   0  0  0
    3.8951    2.9990    0.0000 C   0  0  0
    5.1953    3.7469    0.0000 C   0  0  0
    6.4931    2.9949    0.0000 N   0  0  0
    6.4907    1.4949    0.0000 C   0  0  0
    5.1905    0.7469    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  6  8  1
  5  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  1
 13 15  2
 15 16  1
 16 17  1
 16 18  2
  3 18  1
 11 18  1
 15 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 19 24  1
M  END
> <Name>
Molecule5951

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6032

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
799

> <KregionPAH_Count>
0

> <Molecular_Weight>
330.28558

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5953
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
M  END
> <Name>
Molecule5953

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6034

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1722

> <KregionPAH_Count>
0

> <Molecular_Weight>
163.00136

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5954
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    8.7499    2.0516    0.0000 O   0  5  0
    7.8086    2.7958    0.0000 N   0  3  0
    7.9827    3.9831    0.0000 O   0  0  0
    6.4140    2.2411    0.0000 C   0  0  0
    6.1942    0.7573    0.0000 C   0  0  0
    4.7992    0.2058    0.0000 C   0  0  0
    3.6284    1.1358    0.0000 C   0  0  0
    3.8440    2.6219    0.0000 C   0  0  0
    5.2389    3.1734    0.0000 C   0  0  0
    2.1968    0.6852    0.0000 C   0  0  0
    0.9876    1.5922    0.0000 N   0  0  0
   -0.2419    0.7054    0.0000 C   0  0  0
   -1.7333    0.7457    0.0000 S   0  0  0
   -2.1968   -0.7054    0.0000 C   0  0  0
   -0.9876   -1.5720    0.0000 C   0  0  0
    0.2217   -0.7054    0.0000 N   0  0  0
    1.7333   -0.7256    0.0000 C   0  0  0
    2.6107   -1.9399    0.0000 N   0  3  0
    3.8045   -1.8182    0.0000 O   0  0  0
    2.1195   -3.0348    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 12 16  1
 16 17  1
 10 17  2
 17 18  1
 18 19  2
 18 20  1
M  CHG  4   1  -1   2   1  18   1  20  -1
M  END
> <Name>
Molecule5954

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6035

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3971

> <KregionPAH_Count>
0

> <Molecular_Weight>
290.25473

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule5956
  MOLSOFT 08121118112D

 10 12  0  0  0  0  0  0  0  0999 V2000
   -2.8656   -1.0847    0.0000 C   0  0  0
   -4.1122   -0.3076    0.0000 C   0  0  0
   -4.5007    1.1009    0.0000 C   0  0  3
   -5.2454    2.4284    0.0000 O   0  0  0
   -3.7074    2.4284    0.0000 C   0  0  3
   -2.2665    2.8170    0.0000 C   0  0  0
   -1.0038    2.0399    0.0000 C   0  0  0
   -0.6152    0.5828    0.0000 C   0  0  3
    0.1133   -0.6962    0.0000 O   0  0  0
   -1.3599   -0.6962    0.0000 C   0  0  3
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
  1 10  1
  8 10  1
M  END
> <Name>
Molecule5956

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6039

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1286

> <KregionPAH_Count>
0

> <Molecular_Weight>
140.17967

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
2

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5958
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Br  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  2
  9 11  1
  6 12  1
 12 13  2
 12 14  1
M  CHG  4   9   1  11  -1  12   1  14  -1
M  END
> <Name>
Molecule5958

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6041

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1473

> <KregionPAH_Count>
0

> <Molecular_Weight>
262.01766

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule5959
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.1467   -1.8743    0.0000 O   0  0  0
    4.9531   -1.9978    0.0000 C   0  0  3
    3.9511   -0.8815    0.0000 C   0  0  3
    4.1955    0.2934    0.0000 O   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  3
    2.7343   -2.9815    0.0000 O   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  3
    4.8054   -4.6666    0.0000 C   0  0  0
    3.9195   -5.8781    0.0000 O   0  0  0
    4.5250   -7.2514    0.0000 P   0  0  0
    3.8167   -8.2201    0.0000 O   0  0  0
    5.7180   -7.3808    0.0000 O   0  0  0
    5.0095   -8.3492    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  5  6  1
  7  6  1
  2  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 10 13  1
  5 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 17 19  1
 19 20  1
 14 20  1
 20 21  2
M  END
> <Name>
Molecule5959

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6042

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4243

> <KregionPAH_Count>
0

> <Molecular_Weight>
324.18128

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5963
  MOLSOFT 08121118112D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -0.4094   -3.7549    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  0
    0.8030   -0.3650    0.0000 C   0  0  3
   -0.4380    0.3285    0.0000 C   0  0  3
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    2.0413    2.9885    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    4.5625    0.3285    0.0000 C   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    2.3184    3.6427    0.0000 O   0  0  0
    2.7550    5.0786    0.0000 C   0  0  0
    1.9359    5.9555    0.0000 O   0  0  0
    3.9240    5.3499    0.0000 C   0  0  0
    4.5995    3.2535    0.0000 C   0  0  0
    4.5940    4.4535    0.0000 O   0  0  0
    5.6417    2.6587    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3
   -1.6930    0.8167    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -5.2209   -2.4390    0.0000 O   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
  2  1  1
  2  3  1
  4  3  1
  4  5  1
  5  6  1
  6  7  1
  8  7  1
  8  9  1
  8 10  1
  4 10  1
 10 11  1
 11 12  1
 13 12  1
  8 13  1
 13 14  1
 14 15  1
 15 16  2
 15 17  1
 13 18  1
 18 19  2
 18 20  1
  5 21  1
 21 22  1
 21 23  1
 23 24  1
 24 25  1
 25 26  2
 25 27  1
 27 28  2
  2 28  1
 21 28  1
M  END
> <Name>
Molecule5963

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6046

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4140

> <KregionPAH_Count>
0

> <Molecular_Weight>
386.52435

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
2

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5964
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -4.9494    0.9039    0.0000 O   0  0  0
   -3.9091    1.5019    0.0000 C   0  0  0
   -3.9072    2.7019    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  8 13  1
 13 14  2
  4 14  1
M  END
> <Name>
Molecule5964

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6047

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
980

> <KregionPAH_Count>
0

> <Molecular_Weight>
189.16748

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5968
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -2.2621   -3.2745    0.0000 O   0  5  0
   -1.1637   -3.7578    0.0000 N   0  3  0
   -1.0335   -4.9508    0.0000 O   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  0
   -3.6811    0.3133    0.0000 C   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    1.1095   -0.5221    0.0000 C   0  0  0
    4.4807   -2.5574    0.0000 N   0  3  0
    4.8419   -3.7017    0.0000 O   0  0  0
    5.2914   -1.6726    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
  4 18  1
 18 19  2
  7 19  1
 11 19  1
  6 20  1
 20 21  2
 20 22  1
M  CHG  4   1  -1   2   1  20   1  22  -1
M  END
> <Name>
Molecule5968

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6051

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
151

> <KregionPAH_Count>
0

> <Molecular_Weight>
292.24571

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule5969
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -0.6396    2.2768    0.0000 C   0  0  0
   -0.6429    1.0768    0.0000 N   0  0  0
   -1.9447    0.3214    0.0000 C   0  0  0
   -3.2465    1.0768    0.0000 C   0  0  0
   -4.5483    0.3214    0.0000 C   0  0  0
   -4.5483   -1.1732    0.0000 C   0  0  0
   -3.2465   -1.9125    0.0000 C   0  0  0
   -1.9447   -1.1732    0.0000 C   0  0  0
   -0.6429   -1.9125    0.0000 C   0  0  0
   -0.6397   -3.1125    0.0000 O   0  0  0
    0.6429   -1.1732    0.0000 C   0  0  0
    1.9447   -1.9125    0.0000 C   0  0  0
    1.9447   -3.1125    0.0000 O   0  0  0
    3.2465   -1.1732    0.0000 C   0  0  0
    3.2465    0.3214    0.0000 C   0  0  0
    4.3876    1.3661    0.0000 O   0  0  0
    3.7608    2.6840    0.0000 C   0  0  3
    2.2822    2.5875    0.0000 C   0  0  0
    1.9447    1.0768    0.0000 C   0  0  0
    0.6429    0.3214    0.0000 C   0  0  0
    4.5216    3.9759    0.0000 C   0  0  0
    3.9314    5.0207    0.0000 C   0  0  0
    5.7216    3.9651    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
 15 16  1
 17 16  1
 17 18  1
 18 19  1
 15 19  1
 19 20  2
  2 20  1
 11 20  1
 17 21  1
 21 22  2
 21 23  1
M  END
> <Name>
Molecule5969

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6052

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
772

> <KregionPAH_Count>
0

> <Molecular_Weight>
307.34317

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5970
  MOLSOFT 08121118112D

 37 40  0  0  0  0  0  0  0  0999 V2000
   -3.9072    2.7019    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6486   -1.3517    0.0000 N   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2928    2.6973    0.0000 O   0  0  0
    3.8926   -1.4990    0.0000 C   0  0  0
    3.8904   -2.9990    0.0000 N   0  0  0
    5.1883   -3.7510    0.0000 C   0  0  0
    5.1830   -5.2518    0.0000 C   0  0  0
    4.1420   -5.8488    0.0000 O   0  0  0
    6.2202   -5.8552    0.0000 O   0  0  0
    6.4885   -3.0029    0.0000 C   0  0  0
    7.5268   -3.6045    0.0000 C   0  0  0
    6.4907   -1.5029    0.0000 C   0  0  0
    5.1928   -0.7510    0.0000 C   0  0  0
    5.1947    0.4490    0.0000 N   0  0  0
    7.7916   -0.7545    0.0000 C   0  0  0
    7.7916    0.7455    0.0000 C   0  0  0
    9.0905    1.4956    0.0000 C   0  0  0
   10.3896    0.7457    0.0000 C   0  0  0
   11.6878    1.4989    0.0000 O   0  0  0
   11.6860    2.6989    0.0000 C   0  0  0
   10.3897   -0.7543    0.0000 C   0  0  0
   11.6880   -1.5073    0.0000 O   0  0  0
   11.6864   -2.7073    0.0000 C   0  0  0
    9.0908   -1.5044    0.0000 C   0  0  0
    9.0909   -2.7044    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  4  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
  3 14  1
 14 15  2
 10 16  1
 16 17  2
 17 18  1
 18 19  1
 19 20  2
 19 21  1
 18 22  2
 22 23  1
 22 24  1
 24 25  2
 16 25  1
 25 26  1
 24 27  1
 27 28  2
 28 29  1
 29 30  2
 30 31  1
 31 32  1
 30 33  1
 33 34  1
 34 35  1
 33 36  2
 27 36  1
 36 37  1
M  END
> <Name>
Molecule5970

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6053

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
159

> <KregionPAH_Count>
0

> <Molecular_Weight>
506.46417

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5972
  MOLSOFT 08121118112D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.6515   -0.8712    0.0000 O   0  0  0
    5.5480   -1.6688    0.0000 C   0  0  0
    6.6870   -1.2908    0.0000 O   0  0  0
    5.2447   -3.1359    0.0000 C   0  0  0
    6.2484   -4.2507    0.0000 N   0  0  0
    5.4984   -5.5497    0.0000 N   0  0  0
    4.0312   -5.2378    0.0000 C   0  0  0
    3.1347   -6.0355    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  3
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 S   0  0  0
   -2.5996    2.7004    0.0000 O   0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0
   -3.6383    2.0999    0.0000 O   0  0  0
    6.1088   -6.9207    0.0000 C   0  0  0
    7.5798   -7.1876    0.0000 C   0  0  0
    8.0851   -8.5999    0.0000 C   0  0  0
    7.1146   -9.7436    0.0000 C   0  0  0
    5.6388   -9.4750    0.0000 C   0  0  0
    5.1336   -8.0627    0.0000 C   0  0  0
    7.6201  -11.1568    0.0000 S   0  0  0
    8.8006  -11.3724    0.0000 O   0  0  0
    6.8434  -12.0715    0.0000 O   0  0  0
    8.0238  -12.2868    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  9  7  1
  9  4  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 15 18  1
 18 19  2
 18 20  2
 18 21  1
  6 22  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 22 27  1
 25 28  1
 28 29  2
 28 30  2
 28 31  1
M  END
> <Name>
Molecule5972

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6055

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4203

> <KregionPAH_Count>
0

> <Molecular_Weight>
468.41787

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5976
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
   -6.5002    3.7446    0.0000 C   0  0  0
   -6.5050    5.2446    0.0000 C   0  0  0
   -7.8065    5.9905    0.0000 C   0  0  0
   -9.1031    5.2364    0.0000 C   0  0  0
   -9.0983    3.7364    0.0000 C   0  0  0
   -7.7969    2.9905    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  4  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 10 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
M  END
> <Name>
Molecule5976

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6059

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
167

> <KregionPAH_Count>
0

> <Molecular_Weight>
230.30376

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5977
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    5.2030   -1.5008    0.0000 C   0  0  0
    6.2431   -2.0994    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 S   0  0  0
   10.1394    0.1503    0.0000 O   0  0  0
   10.1391    1.3502    0.0000 O   0  0  0
    9.0999    1.9500    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  5  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  2
 10 13  1
M  END
> <Name>
Molecule5977

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6060

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3985

> <KregionPAH_Count>
0

> <Molecular_Weight>
210.29112

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5979
  MOLSOFT 08121118112D

 21 26  0  0  0  0  0  0  0  0999 V2000
    2.5926    0.0000    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -1.2991    5.2500    0.0000 C   0  0  0
   -2.5981    6.0000    0.0000 C   0  0  0
   -3.8971    5.2500    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  1  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  2 19  1
 19 20  1
 15 20  1
 20 21  2
  4 21  1
 12 21  1
M  END
> <Name>
Molecule5979

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6062

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2038

> <KregionPAH_Count>
0

> <Molecular_Weight>
267.32392

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5981
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.5213  -10.3678    0.0000 C   0  0  0
    6.4833   -9.7656    0.0000 C   0  0  0
    6.4855   -8.2648    0.0000 O   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    4.1470   -8.1099    0.0000 O   0  0  0
    5.1894   -6.0109    0.0000 N   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    6.4889   -5.2601    0.0000 N   0  0  0
    6.4893   -4.0601    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
  6 18  1
 18 19  2
M  END
> <Name>
Molecule5981

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6064

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
73

> <KregionPAH_Count>
0

> <Molecular_Weight>
265.26519

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5983
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
    6.5125    1.9243    0.0000 C   0  0  0
    5.3125    1.9297    0.0000 C   0  0  0
    4.5555    0.6338    0.0000 C   0  0  0
    3.0570    0.6403    0.0000 N   0  0  0
    2.1895    1.8383    0.0000 C   0  0  0
    0.7849    1.3839    0.0000 C   0  0  0
   -0.4751    2.1275    0.0000 C   0  0  0
   -1.7557    1.3839    0.0000 C   0  0  3
   -1.7557    0.0000    0.0000 C   0  0  3
   -3.0570   -0.8262    0.0000 C   0  0  0
   -4.3376    0.0000    0.0000 C   0  0  0
   -5.3914   -0.5742    0.0000 C   0  0  0
   -4.3376    1.3839    0.0000 C   0  0  0
   -3.0570    2.1275    0.0000 N   0  0  0
   -3.0612    3.3275    0.0000 C   0  0  0
   -0.4751   -0.8262    0.0000 C   0  0  0
   -0.4338   -2.3134    0.0000 C   0  0  0
    0.8262   -3.0570    0.0000 C   0  0  0
    2.4993   -1.9623    0.0000 C   0  0  0
    2.1895   -0.5370    0.0000 C   0  0  0
    0.8056    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  8  7  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  1
  8 14  1
 14 15  1
  9 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
  4 20  1
 20 21  2
  6 21  1
 16 21  1
M  END
> <Name>
Molecule5983

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6066

> <Kazius>
1

> <KaziusExpAmes>
1
1

> <KaziusIndex>
350
4333

> <KregionPAH_Count>
0

> <Molecular_Weight>
280.40725

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5984
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    2.6015    2.7002    0.0000 O   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
 13 14  1
 14 15  1
 14 16  2
  9 16  1
 16 17  1
 17 18  1
  6 18  1
 18 19  2
  2 19  1
M  END
> <Name>
Molecule5984

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6067

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1398

> <KregionPAH_Count>
0

> <Molecular_Weight>
260.19902

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5985
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Br  0  0  0
    2.6000   -1.2000    0.0000 Br  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  4  6  1
M  END
> <Name>
Molecule5985

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6068

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2999

> <KregionPAH_Count>
0

> <Molecular_Weight>
217.84408

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5989
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 S   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    5.1876   -6.0124    0.0000 C   0  0  0
    5.1824   -7.5124    0.0000 C   0  0  0
    3.8808   -8.2579    0.0000 C   0  0  0
    2.5844   -7.5034    0.0000 C   0  0  0
    2.5895   -6.0034    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  2 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
M  END
> <Name>
Molecule5989

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6072

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1674

> <KregionPAH_Count>
0

> <Molecular_Weight>
228.31278

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5990
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    6.2387   -0.8917    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  2
 10 11  1
 10 12  1
 12 13  2
  6 13  1
 13 14  1
M  END
> <Name>
Molecule5990

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6073

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1753

> <KregionPAH_Count>
0

> <Molecular_Weight>
196.19988

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5991
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -6.2488    8.0983    0.0000 C   0  0  0
   -5.2087    7.4998    0.0000 N   0  0  0
   -4.1706    8.1016    0.0000 C   0  0  0
   -5.2057    5.9989    0.0000 C   0  0  0
   -3.9048    5.2504    0.0000 C   0  0  0
   -3.9017    3.7496    0.0000 N   0  0  0
   -2.6009    3.0010    0.0000 C   0  0  0
   -1.5627    3.6028    0.0000 O   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  2
 14 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
 21 22  1
 22 23  1
  9 23  1
 13 23  2
M  END
> <Name>
Molecule5991

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6074

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
876

> <KregionPAH_Count>
0

> <Molecular_Weight>
310.34711

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5992
  MOLSOFT 08121118112D

 31 34  0  0  0  0  0  0  0  0999 V2000
    6.9299    9.1484    0.0000 C   0  0  0
    5.8920    8.5461    0.0000 C   0  0  0
    4.8516    9.1441    0.0000 C   0  0  0
    5.8945    7.0453    0.0000 C   0  0  0
    4.5964    6.2919    0.0000 C   0  0  0
    4.5988    4.7911    0.0000 C   0  0  0
    3.3007    4.0378    0.0000 C   0  0  3
    2.2604    4.6358    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    0.8030   -0.3650    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  3
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3
   -1.6930    0.8167    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    2.0413    2.9885    0.0000 C   0  0  0
   -5.4839   -2.5865    0.0000 O   0  0  0
   -6.7798   -1.8295    0.0000 C   0  0  0
   -7.8224   -2.4235    0.0000 O   0  0  0
   -6.7733   -0.6295    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  1
 10 11  1
 12 11  1
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 18 17  1
 18 19  1
 19 20  1
 21 20  1
 21 16  1
 21 22  1
 21 23  1
 13 23  1
 23 24  1
 24 25  1
 26 25  1
  9 26  1
 12 26  1
 26 27  1
 18 28  1
 28 29  1
 29 30  2
 29 31  1
M  END
> <Name>
Molecule5992

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6075

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4296

> <KregionPAH_Count>
0

> <Molecular_Weight>
428.69021

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
3

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5993
  MOLSOFT 08121118112D

 38 38  0  0  0  0  0  0  0  0999 V2000
   34.8384   -0.8419    0.0000 C   0  0  0
   33.8001   -1.4434    0.0000 C   0  0  0
   32.4988   -0.6956    0.0000 C   0  0  0
   31.2001   -1.4479    0.0000 C   0  0  0
   29.8988   -0.7002    0.0000 C   0  0  0
   28.6001   -1.4524    0.0000 C   0  0  0
   27.2988   -0.7047    0.0000 C   0  0  0
   26.0001   -1.4570    0.0000 C   0  0  0
   24.6988   -0.7092    0.0000 C   0  0  0
   23.4002   -1.4615    0.0000 C   0  0  0
   22.0989   -0.7138    0.0000 C   0  0  0
   20.8002   -1.4660    0.0000 C   0  0  0
   19.4989   -0.7183    0.0000 C   0  0  0
   18.2002   -1.4705    0.0000 C   0  0  0
   16.8989   -0.7228    0.0000 C   0  0  0
   15.6002   -1.4751    0.0000 C   0  0  0
   15.6023   -2.6751    0.0000 O   0  0  0
   14.2989   -0.7273    0.0000 O   0  0  0
   13.0002   -1.4796    0.0000 C   0  0  0
   11.6990   -0.7319    0.0000 C   0  0  0
   10.4003   -1.4841    0.0000 C   0  0  0
   10.4024   -2.6841    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    5.2024   -2.6932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    1.0531   -2.0753    0.0000 C   0  0  0
   -1.0530   -2.0754    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  2
 16 18  1
 18 19  1
 19 20  1
 20 21  2
 21 22  1
 21 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 26 28  1
 28 29  2
 29 30  1
 30 31  2
 31 32  1
 31 33  1
 33 34  1
 34 35  1
 35 36  1
 30 36  1
 36 37  1
 36 38  1
M  END
> <Name>
Molecule5993

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6076

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3703

> <KregionPAH_Count>
0

> <Molecular_Weight>
524.86039

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5996
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -2.5812    5.2552    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 O   0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -3.8775    6.0115    0.0000 C   0  0  3
   -4.5454    7.2664    0.0000 C   0  0  0
   -5.2985    5.9692    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  4 13  1
  8 13  1
 14  1  1
 14 15  1
 15 16  1
 14 16  1
M  END
> <Name>
Molecule5996

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6079

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2517

> <KregionPAH_Count>
0

> <Molecular_Weight>
214.25976

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5997
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  3  0
    6.2394    0.5997    0.0000 O   0  0  0
    5.2000   -1.2000    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
M  CHG  2   6   1   8  -1
M  END
> <Name>
Molecule5997

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6080

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1036

> <KregionPAH_Count>
0

> <Molecular_Weight>
119.07609

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5998
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -3.8563   -5.3128    0.0000 O   0  5  0
   -2.8131   -4.7196    0.0000 N   0  3  0
   -1.7780   -5.3267    0.0000 O   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  4 21  1
 21 22  1
 11 22  1
 22 23  2
 14 23  1
 18 23  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule5998

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6081

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3659

> <KregionPAH_Count>
0

> <Molecular_Weight>
297.30683

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6000
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -6.0362   -3.4604    0.0000 O   0  0  0
   -4.9980   -2.8585    0.0000 C   0  0  0
   -4.9998   -1.3577    0.0000 N   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  7 15  1
 10 15  1
  8 16  2
  4 16  1
M  END
> <Name>
Molecule6000

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6083

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2376

> <KregionPAH_Count>
0

> <Molecular_Weight>
209.24324

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6001
  MOLSOFT 08121118112D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.5291   -1.3672    0.0000 N   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -2.6030    2.9985    0.0000 C   0  0  0
   -3.9023    3.7481    0.0000 C   0  0  0
   -3.9029    5.2481    0.0000 C   0  0  0
   -2.6041    5.9986    0.0000 C   0  0  0
   -1.3048    5.2491    0.0000 C   0  0  0
   -1.3042    3.7491    0.0000 C   0  0  0
   -2.6016    7.4994    0.0000 N   0  0  0
   -1.5618    8.0984    0.0000 C   0  0  0
   -3.6400    8.1009    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2  3
 14 16  1
 16 17  2
 11 17  1
 10 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
 21 24  1
 24 25  1
 24 26  1
M  END
> <Name>
Molecule6001

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6084

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
649

> <KregionPAH_Count>
0

> <Molecular_Weight>
343.4647

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6002
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
  6 10  1
 10 11  2
 10 12  1
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule6002

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6085

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3052

> <KregionPAH_Count>
0

> <Molecular_Weight>
167.16526

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6003
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  2 12  1
  7 12  1
M  END
> <Name>
Molecule6003

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6086

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4178

> <KregionPAH_Count>
0

> <Molecular_Weight>
159.18456

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6004
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    6.0472    0.2515    0.0000 C   0  0  0
    5.0106   -0.3530    0.0000 O   0  0  0
    3.7071    0.3910    0.0000 C   0  0  0
    3.7071    1.8770    0.0000 C   0  0  0
    2.3775    2.6434    0.0000 C   0  0  0
    1.0949    1.8770    0.0000 C   0  0  0
    1.0949    0.3910    0.0000 C   0  0  0
    2.4088   -0.3598    0.0000 C   0  0  0
    2.4088   -1.8770    0.0000 C   0  0  0
    1.0949   -2.6434    0.0000 C   0  0  0
   -0.1877   -1.8770    0.0000 C   0  0  0
   -1.4860   -2.6434    0.0000 C   0  0  0
   -2.7999   -1.8770    0.0000 C   0  0  0
   -2.7999   -0.3598    0.0000 C   0  0  0
   -3.8948    0.6257    0.0000 O   0  0  0
   -3.2691    1.9709    0.0000 C   0  0  0
   -1.7832    1.7988    0.0000 O   0  0  0
   -1.4860    0.3910    0.0000 C   0  0  0
   -0.1877   -0.3598    0.0000 C   0  0  0
   -1.4816   -4.1440    0.0000 C   0  0  0
   -2.5186   -4.7477    0.0000 O   0  0  0
   -0.4404   -4.7405    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 14 18  1
 18 19  2
  7 19  1
 11 19  1
 12 20  1
 20 21  2
 20 22  1
M  END
> <Name>
Molecule6004

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6087

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
601

> <KregionPAH_Count>
0

> <Molecular_Weight>
296.27417

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6007
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.0037    2.7002    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  3  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 N   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
 14 15  1
 15 16  2
  2 16  1
 10 16  1
M  CHG  1   2   1
M  END
> <Name>
Molecule6007

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6090

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2493

> <KregionPAH_Count>
0

> <Molecular_Weight>
209.26642

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6008
  MOLSOFT 08121118112D

 39 43  0  0  0  0  0  0  0  0999 V2000
    3.0163   -2.1439    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  3
    1.6100   -2.2500    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  3
    0.4500    0.5900    0.0000 C   0  0  3
    0.0000    2.0200    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  3
   -4.4900   -1.3800    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  3
   -1.5465   -1.4850    0.0000 C   0  0  0
   -6.5574    0.2265    0.0000 O   0  0  0
   -7.4722   -0.9633    0.0000 C   0  0  0
   -7.0137   -2.0723    0.0000 O   0  0  0
   -8.9601   -0.7669    0.0000 C   0  0  0
   -9.8749   -1.9567    0.0000 C   0  0  0
  -11.3628   -1.7603    0.0000 C   0  0  0
  -12.2789   -2.9482    0.0000 C   0  0  0
  -13.7656   -2.7489    0.0000 C   0  0  0
  -14.3363   -1.3617    0.0000 C   0  0  0
  -13.4204   -0.1738    0.0000 C   0  0  0
  -11.9337   -0.3731    0.0000 C   0  0  0
  -13.9886    1.2153    0.0000 N   0  0  0
  -13.0704    2.4025    0.0000 C   0  0  0
  -13.6386    3.7916    0.0000 C   0  0  0
  -12.9045    4.7409    0.0000 Cl  0  0  0
  -15.4753    1.4204    0.0000 C   0  0  0
  -16.0420    2.8101    0.0000 C   0  0  0
  -17.2307    2.9741    0.0000 Cl  0  0  0
    1.9900    0.3700    0.0000 C   0  0  3
    2.9600    1.5900    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    6.2601   -0.1538    0.0000 O   0  0  0
    4.1100   -1.2500    0.0000 N   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 11 10  1
 11 12  1
 12 13  1
 14 13  1
  5 14  1
 14  9  1
 14 15  1
 11 16  1
 16 17  1
 17 18  2
 17 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 21 26  1
 25 27  1
 27 28  1
 28 29  1
 29 30  1
 27 31  1
 31 32  1
 32 33  1
  6 34  1
  2 34  1
 34 35  1
 35 36  1
 36 37  1
 37 38  2
 37 39  1
  2 39  1
M  END
> <Name>
Molecule6008

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6091

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2994

> <KregionPAH_Count>
0

> <Molecular_Weight>
573.59348

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
2

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6010
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.2446    3.5916    0.0000 O   0  0  0
   -1.2876    2.9981    0.0000 S   0  0  0
   -2.3229    3.6049    0.0000 O   0  0  0
   -1.2799    4.1981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  5 14  1
  9 14  1
M  END
> <Name>
Molecule6010

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6093

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2998

> <KregionPAH_Count>
0

> <Molecular_Weight>
209.22177

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6011
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    6.3495    0.0668    0.0000 C   0  0  0
    5.5976    1.3869    0.0000 C   0  0  0
    4.0937    1.3869    0.0000 C   0  0  0
    3.3418    0.0668    0.0000 C   0  0  0
    4.0937   -1.2198    0.0000 C   0  0  0
    5.5976   -1.2198    0.0000 C   0  0  0
    3.3418   -2.5064    0.0000 C   0  0  0
    1.8547   -2.5064    0.0000 C   0  0  0
    1.0861   -1.2198    0.0000 C   0  0  0
   -0.4010   -1.2198    0.0000 C   0  0  0
   -1.1529    0.0668    0.0000 C   0  0  0
   -2.6567    0.0668    0.0000 C   0  0  0
   -3.4087    1.3869    0.0000 C   0  0  0
   -2.6567    2.6735    0.0000 C   0  0  0
   -3.4087    3.9768    0.0000 C   0  0  0
   -2.6567    5.2634    0.0000 C   0  0  0
   -1.1529    5.2634    0.0000 N   0  0  0
   -0.4010    3.9768    0.0000 C   0  0  0
   -1.1529    2.6735    0.0000 C   0  0  0
   -0.4010    1.3869    0.0000 C   0  0  0
    1.0861    1.3869    0.0000 C   0  0  0
    1.8547    0.0668    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 14 19  1
 19 20  2
 11 20  1
 20 21  1
 21 22  2
  4 22  1
  9 22  1
M  END
> <Name>
Molecule6011

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6094

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3077

> <KregionPAH_Count>
1

> <Molecular_Weight>
279.33461

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
3

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6013
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -6.0246    0.0892    0.0000 O   0  5  0
   -5.2274   -0.8077    0.0000 N   0  3  0
   -5.6058   -1.9465    0.0000 O   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  2
  4 17  1
 16 18  1
  6 18  2
 18 19  1
  9 19  1
 13 19  2
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule6013

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6096

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
913

> <KregionPAH_Count>
0

> <Molecular_Weight>
251.27992

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6015
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 F   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 Cl  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.5608   -0.6002    0.0000 F   0  0  0
    2.6000   -1.2000    0.0000 F   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9391    1.3502    0.0000 F   0  0  0
    3.9000    1.9500    0.0000 F   0  0  0
    4.9394    0.1503    0.0000 Cl  0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  4  6  1
  4  7  1
  7  8  1
  7  9  1
  7 10  1
M  END
> <Name>
Molecule6015

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6098

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
34

> <KregionPAH_Count>
0

> <Molecular_Weight>
202.93805

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
5

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6016
  MOLSOFT 08121118112D

 24 28  0  0  0  0  0  0  0  0999 V2000
    1.0826    4.4659    0.0000 C   0  0  0
    1.4177    3.3136    0.0000 O   0  0  0
    0.3800    2.2300    0.0000 C   0  0  0
   -1.1000    2.6000    0.0000 C   0  0  0
   -2.1700    1.4900    0.0000 C   0  0  0
   -3.7200    1.5500    0.0000 O   0  0  0
   -4.2600    0.1100    0.0000 C   0  0  3
   -5.5400   -0.7500    0.0000 O   0  0  0
   -5.0900   -2.2300    0.0000 C   0  0  0
   -3.5500   -2.2900    0.0000 C   0  0  0
   -3.0300   -0.8400    0.0000 C   0  0  3
   -1.7500    0.0300    0.0000 C   0  0  0
   -0.2500   -0.3400    0.0000 C   0  0  0
    0.1600   -1.8300    0.0000 O   0  0  0
    1.6600   -2.2000    0.0000 C   0  0  0
    1.9900   -3.3537    0.0000 O   0  0  0
    2.7400   -1.0900    0.0000 C   0  0  0
    2.2900    0.3700    0.0000 C   0  0  0
    3.5900    1.2300    0.0000 C   0  0  3
    3.6294    2.4294    0.0000 O   0  0  0
    4.8000    0.3100    0.0000 C   0  0  0
    4.2800   -1.1300    0.0000 C   0  0  0
    4.9567   -2.1210    0.0000 O   0  0  0
    0.8000    0.7300    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  9 10  2
 11 10  1
  7 11  1
 11 12  1
  5 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 15 17  1
 17 18  2
 19 18  1
 19 20  1
 19 21  1
 21 22  1
 17 22  1
 22 23  2
 18 24  1
  3 24  1
 13 24  2
M  END
> <Name>
Molecule6016

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6099

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1603

> <KregionPAH_Count>
0

> <Molecular_Weight>
328.27297

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6019
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -4.1271    1.7806    0.0000 O   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
   -3.1867   -3.0738    0.0000 N   0  3  0
   -4.3557   -3.3450    0.0000 O   0  0  0
   -2.3677   -3.9508    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 15 16  1
  5 16  1
 16 17  2
  8 17  1
 12 17  1
  4 18  1
 18 19  2
 18 20  1
M  CHG  2  18   1  20  -1
M  END
> <Name>
Molecule6019

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6102

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3665

> <KregionPAH_Count>
0

> <Molecular_Weight>
263.24755

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6022
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.1385   -3.3418    0.0000 O   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  3  7  2
M  END
> <Name>
Molecule6022

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6105

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3097

> <KregionPAH_Count>
0

> <Molecular_Weight>
96.08406

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6023
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.5568   -2.0994    0.0000 C   0  0  0
    2.5969   -1.5008    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 N   0  3  0
    7.5394    0.1503    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  3  6  1
  6  7  2  3
  6  8  1
  8  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule6023

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6106

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4081

> <KregionPAH_Count>
0

> <Molecular_Weight>
161.11938

> <N_nitro_Count>
1

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6025
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  6  8  1
  8  9  1
  8 10  2
  2 10  1
M  END
> <Name>
Molecule6025

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6108

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
161

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.44642

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6027
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  4  6  1
  6  7  1
  7  8  1
  7  9  1
  2  9  1
M  END
> <Name>
Molecule6027

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6110

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4215

> <KregionPAH_Count>
0

> <Molecular_Weight>
172.01318

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6028
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    5.2030   -1.5008    0.0000 C   0  0  0
    6.2431   -2.0994    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  5  8  1
  8  9  2
M  END
> <Name>
Molecule6028

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6111

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1218

> <KregionPAH_Count>
0

> <Molecular_Weight>
128.21204

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6029
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  0  0
   -2.5955   -2.7031    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  1
  5 10  1
  9 11  1
 11 12  2
M  END
> <Name>
Molecule6029

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6112

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3024

> <KregionPAH_Count>
0

> <Molecular_Weight>
170.1659

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6031
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 S   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 S   0  0  0
    7.7999    0.0000    0.0000 P   0  0  0
    7.7999   -1.2000    0.0000 S   0  0  0
    9.0999    0.7500    0.0000 O   0  0  0
   10.1394    0.1503    0.0000 C   0  0  0
    6.4760   -0.7669    0.0000 O   0  0  0
    6.4770   -1.9669    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  1
  7 11  1
 11 12  1
M  END
> <Name>
Molecule6031

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6114

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3047

> <KregionPAH_Count>
0

> <Molecular_Weight>
246.35086

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6033
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -4.8703    9.4839    0.0000 C   0  0  0
   -4.8749    8.2840    0.0000 C   0  0  0
   -5.9166    7.6883    0.0000 C   0  0  0
   -3.5785    7.5278    0.0000 N   0  0  0
   -3.5842    6.0270    0.0000 C   0  0  0
   -2.2878    5.2708    0.0000 C   0  0  3
   -1.2461    5.8665    0.0000 O   0  0  0
   -2.2935    3.7700    0.0000 C   0  0  0
   -0.9971    3.0138    0.0000 O   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  1
 16 17  2
 17 18  1
 10 18  1
 14 18  2
M  END
> <Name>
Molecule6033

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
75

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6116

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
248.32079

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6034
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
   -7.7659   -3.0362    0.0000 O   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  3
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  3
   -5.3950   -4.4193    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  5 18  1
 18 19  1
  8 19  1
 19 20  2
 11 20  1
 15 20  1
 21  6  1
  2 21  1
 21 22  1
M  END
> <Name>
Molecule6034

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6117

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1362

> <KregionPAH_Count>
1

> <Molecular_Weight>
286.32396

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6035
  MOLSOFT 08121118112D

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.2552   -3.1461    0.0000 C   0  0  0
    1.2925   -3.7494    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8982   -0.7550    0.0000 C   0  0  0
    5.1971   -1.5054    0.0000 C   0  0  0
    6.4964   -0.7559    0.0000 C   0  0  0
    6.4970    0.7441    0.0000 C   0  0  0
    7.7955    1.4967    0.0000 O   0  0  0
    7.7939    2.9975    0.0000 C   0  0  0
    9.0924    3.7501    0.0000 C   0  0  0
    9.0908    5.2510    0.0000 N   0  0  0
   10.1291    5.8527    0.0000 C   0  0  0
    8.0508    5.8495    0.0000 C   0  0  0
    5.1982    1.4946    0.0000 C   0  0  0
    3.8989    0.7451    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8934   -5.2570    0.0000 C   0  0  0
    5.1924   -6.0070    0.0000 C   0  0  0
    6.4915   -5.2571    0.0000 C   0  0  0
    6.4915   -3.7571    0.0000 C   0  0  0
    5.1925   -3.0070    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  4 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 18 20  1
 14 21  1
 21 22  2
 11 22  1
  3 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 23 28  1
M  END
> <Name>
Molecule6035

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6118

> <Kazius>
1

> <KaziusExpAmes>
0
0

> <KaziusIndex>
1811
3514

> <KregionPAH_Count>
0

> <Molecular_Weight>
371.51456

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6036
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -3.6307    0.6000    0.0000 O   0  0  0
   -2.5914    0.0000    0.0000 C   0  0  0
   -2.5914   -1.4965    0.0000 C   0  0  0
   -1.2957   -2.2629    0.0000 C   0  0  0
    0.0000   -1.4965    0.0000 C   0  0  0
    1.2957   -2.2629    0.0000 C   0  0  0
    2.5914   -1.4965    0.0000 C   0  0  0
    2.5914    0.0000    0.0000 C   0  0  0
    1.2957    0.7482    0.0000 C   0  0  0
    1.2957    2.2447    0.0000 C   0  0  0
    0.0000    3.0112    0.0000 C   0  0  0
   -1.2957    2.2447    0.0000 C   0  0  0
   -1.2957    0.7482    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  2 13  1
 13 14  2
  5 14  1
  9 14  1
M  END
> <Name>
Molecule6036

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6119

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3527

> <KregionPAH_Count>
0

> <Molecular_Weight>
180.20202

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6038
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  6  8  1
M  END
> <Name>
Molecule6038

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6121

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1002

> <KregionPAH_Count>
0

> <Molecular_Weight>
114.1424

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6041
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -4.9600    5.9567    0.0000 C   0  0  0
   -5.3055    4.8075    0.0000 N   0  0  0
   -4.2775    3.7140    0.0000 C   0  0  0
   -3.1094    3.9890    0.0000 O   0  0  0
   -4.7096    2.2767    0.0000 O   0  0  0
   -3.6810    1.1807    0.0000 C   0  0  0
   -4.1672    0.0000    0.0000 C   0  0  0
   -3.1485   -1.3659    0.0000 C   0  0  0
   -1.6669   -1.0186    0.0000 C   0  0  0
   -0.4399   -1.9215    0.0000 N   0  0  0
   -0.4288   -3.1215    0.0000 C   0  0  0
    0.7408   -1.0186    0.0000 C   0  0  3
    2.2688   -1.0186    0.0000 N   0  0  0
    2.9704   -1.9921    0.0000 C   0  0  0
    2.7318    0.3704    0.0000 C   0  0  0
    1.5048    1.2733    0.0000 C   0  0  0
    0.3010    0.3704    0.0000 C   0  0  3
   -0.0785    1.5088    0.0000 C   0  0  0
   -1.2039    0.3704    0.0000 C   0  0  0
   -2.2225    1.5280    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 12 10  1
 12 13  1
 13 14  1
 13 15  1
 15 16  1
 17 16  1
 12 17  1
 17 18  1
 17 19  1
  9 19  1
 19 20  2
  6 20  1
M  END
> <Name>
Molecule6041

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6124

> <Kazius>
1

> <KaziusExpAmes>
0
0

> <KaziusIndex>
2946
4283

> <KregionPAH_Count>
0

> <Molecular_Weight>
275.34614

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6042
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 C   0  0  0
   -3.6380    2.1004    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  3
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule6042

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6125

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2803

> <KregionPAH_Count>
0

> <Molecular_Weight>
148.11886

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6043
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
M  END
> <Name>
Molecule6043

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6126

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1048

> <KregionPAH_Count>
0

> <Molecular_Weight>
135.20622

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6044
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    0.2391    3.1845    0.0000 C   0  0  0
    0.6232    2.0476    0.0000 C   0  0  0
    2.0921    1.7360    0.0000 N   0  0  0
    2.5595    0.2893    0.0000 C   0  0  0
    4.0729    0.0000    0.0000 C   0  0  0
    4.8653    0.9011    0.0000 O   0  0  0
    4.5403   -1.4244    0.0000 C   0  0  0
    3.5610   -2.5149    0.0000 C   0  0  0
    2.0921   -2.2256    0.0000 C   0  0  0
    1.3075   -3.1336    0.0000 O   0  0  0
    1.5802   -0.7790    0.0000 C   0  0  0
    0.0890   -0.4674    0.0000 C   0  0  0
   -1.0683   -1.3576    0.0000 N   0  0  0
   -2.2924   -0.4674    0.0000 C   0  0  0
   -3.7613   -0.8235    0.0000 C   0  0  0
   -4.8073    0.2671    0.0000 C   0  0  0
   -4.3400    1.7360    0.0000 C   0  0  0
   -2.8710    2.0476    0.0000 C   0  0  0
   -1.8473    0.9348    0.0000 C   0  0  0
   -0.3338    0.9348    0.0000 C   0  0  0
    6.0089   -1.7333    0.0000 N   0  0  0
    7.0385   -2.7135    0.0000 C   0  0  0
    7.3439   -1.2449    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  2
  9 11  1
  4 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 19 20  1
  2 20  2
 12 20  1
  7 21  1
 21 22  1
 22 23  1
 21 23  1
M  END
> <Name>
Molecule6044

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6127

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3944

> <KregionPAH_Count>
0

> <Molecular_Weight>
303.31471

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6045
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.8218   -2.1229    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    1.1385   -3.3418    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 N   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  4  8  1
M  END
> <Name>
Molecule6045

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6128

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3083

> <KregionPAH_Count>
0

> <Molecular_Weight>
110.11394

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6046
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.3238   -0.1256    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2709   -1.9497    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -2.3233   -0.1247    0.0000 C   0  0  0
   -1.2626   -2.2300    0.0000 C   0  0  0
    0.0369   -2.9809    0.0000 N   0  0  0
    0.0372   -4.4818    0.0000 C   0  0  0
    0.0374   -5.6818    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 N   0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0
   -2.3440    4.3479    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  5  4  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  1
 10 11  2
 11 12  2
  7 13  1
  2 13  1
  5 14  1
 14 15  2
 15 16  2
M  END
> <Name>
Molecule6046

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6129

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
147

> <KregionPAH_Count>
0

> <Molecular_Weight>
222.28352

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6047
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    4.2483    0.9031    0.0000 C   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.0464    3.5682    0.0000 N   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 N   0  0  0
   -1.9399   -2.0863    0.0000 C   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  2
 14 15  1
  2 15  1
  6 15  2
M  END
> <Name>
Molecule6047

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6130

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3634

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.2239

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6048
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  6 10  1
  2 11  1
M  END
> <Name>
Molecule6048

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6131

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2143

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.23343

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6049
  MOLSOFT 08121118112D

 19 23  0  0  0  0  0  0  0  0999 V2000
    2.5926    0.0000    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -1.2991    5.2500    0.0000 C   0  0  0
   -2.5981    6.0000    0.0000 C   0  0  0
   -3.8972    5.2500    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  1  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
 12 13  2
  4 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  2 19  1
 14 19  1
M  END
> <Name>
Molecule6049

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6133

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1922

> <KregionPAH_Count>
0

> <Molecular_Weight>
244.28728

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6052
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.8915   -3.7585    0.0000 C   0  0  0
    3.8864   -5.2585    0.0000 C   0  0  0
    2.5847   -6.0040    0.0000 C   0  0  0
    1.2883   -5.2495    0.0000 C   0  0  0
    1.2935   -3.7495    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  1  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
M  END
> <Name>
Molecule6052

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6136

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3725

> <KregionPAH_Count>
0

> <Molecular_Weight>
169.22244

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6053
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.0024   -3.9168    0.0000 O   0  0  0
   -1.0542   -3.3479    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  4  9  1
  9 10  2
 10 11  1
 11 12  2
  3 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 11 20  1
 15 20  1
M  END
> <Name>
Molecule6053

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6137

> <Kazius>
1

> <KaziusExpAmes>
1
1

> <KaziusIndex>
1051
2064

> <KregionPAH_Count>
0

> <Molecular_Weight>
258.31385

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6054
  MOLSOFT 08121118112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 N   0  3  0
   -2.3421   -3.1476    0.0000 O   0  5  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -0.0079   -6.0003    0.0000 C   0  0  0
   -0.0080   -7.5003    0.0000 C   0  0  0
   -1.3070   -8.2503    0.0000 C   0  0  0
   -2.6060   -7.5003    0.0000 C   0  0  0
   -2.6060   -6.0003    0.0000 C   0  0  0
   -3.6452   -5.4003    0.0000 C   0  0  0
    1.2902   -8.2535    0.0000 N   0  3  0
    1.2885   -9.4535    0.0000 O   0  0  0
    2.3305   -7.6553    0.0000 O   0  5  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
 13 18  1
 18 19  2
 18 20  1
  5 21  1
 21 22  2
 21 23  1
M  CHG  6   9   1  10  -1  18   1  20  -1  21   1  23  -1
M  END
> <Name>
Molecule6054

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6138

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
857

> <KregionPAH_Count>
0

> <Molecular_Weight>
316.26887

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule6055
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 N   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -2.3548    0.7651    0.0000 O   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
   -1.6321   -2.2464    0.0000 C   0  0  0
   -3.1114   -2.3441    0.0000 N   0  0  0
   -3.4619   -3.8026    0.0000 C   0  0  0
   -2.1831   -4.5866    0.0000 C   0  0  0
   -1.0423   -3.6127    0.0000 S   0  0  0
   -2.0628   -6.0801    0.0000 N   0  3  0
   -0.9791   -6.5954    0.0000 O   0  0  0
   -3.0507   -6.7612    0.0000 O   0  5  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  8 12  1
 11 13  1
 13 14  2
 13 15  1
M  CHG  2  13   1  15  -1
M  END
> <Name>
Molecule6055

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6139

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2340

> <KregionPAH_Count>
0

> <Molecular_Weight>
228.22842

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6056
  MOLSOFT 08121118112D

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    5.2030   -1.5008    0.0000 C   0  0  0
    6.2431   -2.0994    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 P   0  0  0
    9.0999    1.9500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 O   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  3
   13.0030   -1.5008    0.0000 C   0  0  0
   14.0431   -2.0994    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   17.9393    0.1503    0.0000 C   0  0  0
    7.7760    1.5169    0.0000 O   0  0  0
    7.7772    3.0177    0.0000 C   0  0  0
    6.4786    3.7700    0.0000 C   0  0  3
    5.1764    3.0237    0.0000 C   0  0  0
    4.1387    3.6264    0.0000 C   0  0  0
    6.4798    5.2708    0.0000 C   0  0  0
    5.1811    6.0231    0.0000 C   0  0  0
    5.1824    7.5239    0.0000 C   0  0  0
    4.1440    8.1254    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  5  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  1
 14 13  1
 14 15  1
 15 16  1
 14 17  1
 17 18  1
 18 19  1
 19 20  1
 10 21  1
 21 22  1
 23 22  1
 23 24  1
 24 25  1
 23 26  1
 26 27  1
 27 28  1
 28 29  1
M  END
> <Name>
Molecule6056

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6140

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
154

> <KregionPAH_Count>
0

> <Molecular_Weight>
434.6331

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6057
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  2
M  END
> <Name>
Molecule6057

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6141

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
753

> <KregionPAH_Count>
0

> <Molecular_Weight>
138.12404

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6059
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.6281   -2.2462    0.0000 C   0  0  0
   -1.1385   -3.3418    0.0000 Cl  0  0  0
   -2.3548    0.7651    0.0000 Cl  0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  1
  6 10  1
M  END
> <Name>
Molecule6059

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6143

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1760

> <KregionPAH_Count>
0

> <Molecular_Weight>
182.98945

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6060
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0031   -3.0008    0.0000 N   0  3  0
    1.0432   -3.5993    0.0000 O   0  0  0
   -1.0351   -3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  1
  8 10  2
  2 10  1
 10 11  1
 11 12  2
 11 13  1
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule6060

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6144

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
27

> <KregionPAH_Count>
0

> <Molecular_Weight>
242.44398

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6061
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 N   0  3  0
   -2.3272    3.6028    0.0000 O   0  0  0
   -0.2489    3.5938    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
 11 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule6061

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6145

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
804

> <KregionPAH_Count>
0

> <Molecular_Weight>
189.16748

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6064
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    6.2297   -5.4127    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 N   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 N   0  0  0
    6.2253   -8.1139    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
  2 14  1
 14 15  2
M  END
> <Name>
Molecule6064

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6148

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1647

> <KregionPAH_Count>
0

> <Molecular_Weight>
207.22912

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6065
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    5.2000   -1.2000    0.0000 Cl  0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  6  4  1
  6  7  1
  6  8  1
  8  9  2
  8 10  1
M  END
> <Name>
Molecule6065

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6149

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2940

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.58686

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6070
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -4.9447    3.6050    0.0000 C   0  0  0
   -3.9067    3.0027    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6176   -0.1242    0.0000 C   0  0  0
    2.5647   -1.9483    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
  9 11  1
  9 12  1
 12 13  2
 13 14  1
 13 15  1
  7 15  1
 15 16  2
  4 16  1
M  END
> <Name>
Molecule6070

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6154

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
29

> <KregionPAH_Count>
0

> <Molecular_Weight>
217.30675

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6071
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
    6.5130   -4.0759    0.0000 C   0  0  0
    5.5493   -4.7909    0.0000 N   0  3  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.2441   -5.5502    0.0000 S   0  0  0
    4.1306   -6.7602    0.0000 C   0  0  0
    5.5553   -6.2909    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 N   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    4.0896    0.0290    0.0000 C   0  0  0
    4.9234    1.2700    0.0000 C   0  0  0
    6.4199    1.1671    0.0000 C   0  0  0
    7.0791   -0.1803    0.0000 C   0  0  0
    6.2418   -1.4248    0.0000 C   0  0  0
    4.7453   -1.3220    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.0825    2.3453    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  2  6  1
  3  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 10 17  1
 17 18  1
 17 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
  9 24  1
 19 24  1
M  CHG  1   2   1
M  END
> <Name>
Molecule6071

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6155

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1553

> <KregionPAH_Count>
0

> <Molecular_Weight>
333.43007

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6072
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.8167   -8.2201    0.0000 C   0  0  0
    4.5250   -7.2514    0.0000 C   0  0  0
    3.9195   -5.8781    0.0000 C   0  0  0
    4.8054   -4.6666    0.0000 C   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  0
    4.9531   -1.9978    0.0000 C   0  0  0
    6.1467   -1.8742    0.0000 O   0  0  0
    3.9511   -0.8815    0.0000 N   0  0  0
    2.5987   -1.5004    0.0000 N   0  0  0
    2.7343   -2.9815    0.0000 C   0  0  0
    1.8365   -3.7777    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    4.2567    0.5878    0.0000 C   0  0  0
    3.2235    1.6679    0.0000 C   0  0  0
    3.6446    3.1076    0.0000 C   0  0  0
    5.1019    3.4627    0.0000 C   0  0  0
    6.1382    2.3782    0.0000 C   0  0  0
    5.7171    0.9385    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  1
  5 10  1
 10 11  2
  9 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
  8 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
M  END
> <Name>
Molecule6072

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6156

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
486

> <KregionPAH_Count>
0

> <Molecular_Weight>
308.3743

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6073
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Br  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -6.2395    3.5946    0.0000 N   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -6.2352    0.8946    0.0000 Br  0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  5  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  1
 14 16  2
  9 16  1
M  END
> <Name>
Molecule6073

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6157

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3128

> <KregionPAH_Count>
0

> <Molecular_Weight>
342.0292

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6075
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -0.0066    3.2432    0.0000 C   0  0  0
   -1.0607    2.6698    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -1.0666   -3.0480    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  4  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 15 20  1
 20 21  2
  3 21  1
 12 21  1
M  END
> <Name>
Molecule6075

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6159

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3848

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.36762

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6076
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.5291   -1.3672    0.0000 Cl  0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -5.2049    2.6909    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
  9 15  1
 15 16  1
  7 17  1
 17 18  2
  4 18  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule6076

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6160

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
13

> <KregionPAH_Count>
0

> <Molecular_Weight>
284.09488

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6077
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  4  3  1
  4  5  1
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  1
 11 13  2
  6 13  1
M  END
> <Name>
Molecule6077

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6161

> <Kazius>
1

> <KaziusExpAmes>
0
0

> <KaziusIndex>
923
3879

> <KregionPAH_Count>
0

> <Molecular_Weight>
183.20442

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6078
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
M  END
> <Name>
Molecule6078

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6162

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3937

> <KregionPAH_Count>
0

> <Molecular_Weight>
94.11454

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6080
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 N   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  4 14  1
  9 14  1
M  END
> <Name>
Molecule6080

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6164

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
452

> <KregionPAH_Count>
0

> <Molecular_Weight>
179.21726

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6081
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -3.9091    1.5019    0.0000 N   0  0  0
   -3.9067    3.0027    0.0000 C   0  0  0
   -5.2030    3.7575    0.0000 C   0  0  0
   -5.1976    5.2575    0.0000 C   0  0  0
   -3.8958    6.0028    0.0000 C   0  0  0
   -2.5995    5.2481    0.0000 C   0  0  0
   -2.6050    3.7481    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  1  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 11 16  1
 16 17  2
  8 17  1
M  END
> <Name>
Molecule6081

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6165

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2676

> <KregionPAH_Count>
0

> <Molecular_Weight>
219.28112

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6083
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
    5.2000   -1.2000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  5  7  1
  7  8  2
  7  9  1
M  END
> <Name>
Molecule6083

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6167

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1150

> <KregionPAH_Count>
0

> <Molecular_Weight>
132.11792

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6084
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
    2.0413    2.9885    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    0.8030    2.5185    0.0000 C   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3
    0.8030   -0.3650    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -5.2209   -2.4390    0.0000 O   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    4.5625    0.3285    0.0000 C   0  0  0
    4.5625    1.8067    0.0000 C   0  0  3
    5.6022    2.4058    0.0000 O   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    3.2968    3.7367    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 11 13  2
 13 14  1
 14 15  2
  5 15  1
  9 15  1
  6 16  1
  2 16  1
 16 17  1
 18 17  1
 18 19  1
 18 20  1
  2 20  1
 20 21  1
M  END
> <Name>
Molecule6084

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6168

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4093

> <KregionPAH_Count>
0

> <Molecular_Weight>
288.38136

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6085
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 C   0  0  0
    1.5608   -0.6002    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  1
  3  6  1
  6  7  1
M  END
> <Name>
Molecule6085

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6169

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1530

> <KregionPAH_Count>
0

> <Molecular_Weight>
102.17476

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6086
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
M  END
> <Name>
Molecule6086

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6170

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2094

> <KregionPAH_Count>
0

> <Molecular_Weight>
84.11642

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6087
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  5  8  1
  8  9  2
  2  9  1
M  END
> <Name>
Molecule6087

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6171

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1529

> <KregionPAH_Count>
0

> <Molecular_Weight>
122.1644

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6090
  MOLSOFT 08121118112D

 39 44  0  0  0  0  0  0  0  0999 V2000
   -6.8446   -4.4274    0.0000 C   0  0  0
   -5.7956   -3.8447    0.0000 O   0  0  0
   -5.7700   -2.3700    0.0000 C   0  0  3
   -7.0700   -1.5200    0.0000 C   0  0  0
   -7.0700    0.2600    0.0000 C   0  0  3
   -7.1223    1.4589    0.0000 C   0  0  0
   -8.0820   -0.3849    0.0000 O   0  0  0
   -5.7700    1.0900    0.0000 C   0  0  0
   -4.4800    0.2600    0.0000 C   0  0  0
   -3.1800    1.0900    0.0000 C   0  0  0
   -1.8900    0.2600    0.0000 C   0  0  0
   -0.6000    1.0900    0.0000 C   0  0  0
   -0.6000    2.2900    0.0000 O   0  0  0
    0.6700    0.2600    0.0000 C   0  0  0
    1.9700    1.0900    0.0000 C   0  0  0
    1.9700    2.7700    0.0000 O   0  0  0
    3.2600    3.6300    0.0000 C   0  0  3
    5.0700    2.1800    0.0000 O   0  0  0
    4.5800    0.2600    0.0000 C   0  0  3
    5.4188   -0.5981    0.0000 C   0  0  0
    5.6700    1.0400    0.0000 C   0  0  3
    6.6804    0.3927    0.0000 O   0  0  0
    5.6700    2.6500    0.0000 C   0  0  3
    4.7600    3.6100    0.0000 C   0  0  3
    5.4935    4.5597    0.0000 O   0  0  0
    6.9950    3.3953    0.0000 N   0  0  0
    7.0089    4.5952    0.0000 C   0  0  0
    8.0274    2.7836    0.0000 C   0  0  0
    3.2600    0.2600    0.0000 C   0  0  0
    3.2600   -1.5200    0.0000 C   0  0  0
    1.9700   -2.3700    0.0000 C   0  0  0
    1.9700   -3.5700    0.0000 O   0  0  0
    0.6700   -1.5200    0.0000 C   0  0  0
   -0.6000   -2.3700    0.0000 C   0  0  0
   -0.6000   -3.5700    0.0000 O   0  0  0
   -1.8900   -1.5200    0.0000 C   0  0  0
   -3.1800   -2.3700    0.0000 C   0  0  0
   -3.1800   -3.5700    0.0000 O   0  0  0
   -4.4800   -1.5200    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  5  4  1
  5  6  1
  5  7  1
  5  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  2
 15 16  1
 17 16  1
 17 18  1
 19 18  1
 19 20  1
 19 21  1
 21 22  1
 21 23  1
 23 24  1
 17 24  1
 24 25  1
 23 26  1
 26 27  1
 26 28  1
 19 29  1
 15 29  1
 29 30  2
 30 31  1
 31 32  1
 31 33  2
 14 33  1
 33 34  1
 34 35  2
 34 36  1
 11 36  2
 36 37  1
 37 38  1
 37 39  2
  3 39  1
  9 39  1
M  END
> <Name>
Molecule6090

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6174

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
42

> <KregionPAH_Count>
0

> <Molecular_Weight>
541.54643

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6091
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.9395   -1.3433    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.0432    3.5993    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  6  9  2
  9 10  1
 10 11  2
  4 11  1
 11 12  1
M  END
> <Name>
Molecule6091

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6175

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2986

> <KregionPAH_Count>
0

> <Molecular_Weight>
166.1739

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6095
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.3415    1.0455    0.0000 C   0  0  0
    2.1968    0.6852    0.0000 C   0  0  0
    0.9876    1.5922    0.0000 C   0  0  0
   -0.2419    0.7054    0.0000 N   0  0  0
   -1.7333    0.7457    0.0000 C   0  0  0
   -2.1968   -0.7054    0.0000 C   0  0  0
   -0.9876   -1.5720    0.0000 N   0  0  0
    0.2217   -0.7054    0.0000 C   0  0  0
    1.7333   -0.7256    0.0000 S   0  0  0
   -3.6214   -1.1773    0.0000 C   0  0  0
   -4.0345   -2.6141    0.0000 C   0  0  0
   -5.4905   -2.9751    0.0000 C   0  0  0
   -6.5310   -1.8947    0.0000 C   0  0  0
   -6.1157   -0.4534    0.0000 C   0  0  0
   -4.6598   -0.0924    0.0000 C   0  0  0
   -7.9885   -2.2529    0.0000 N   0  3  0
   -8.8197   -1.3874    0.0000 O   0  0  0
   -8.3228   -3.4054    0.0000 O   0  5  0
   -2.5978    1.9688    0.0000 N   0  3  0
   -3.7928    1.8599    0.0000 O   0  0  0
   -2.0950    3.0584    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  4  8  1
  8  9  1
  2  9  1
  6 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 13 16  1
 16 17  2
 16 18  1
  5 19  1
 19 20  2
 19 21  1
M  CHG  4  16   1  18  -1  19   1  21  -1
M  END
> <Name>
Molecule6095

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6179

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1044

> <KregionPAH_Count>
0

> <Molecular_Weight>
304.28131

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule6096
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
M  END
> <Name>
Molecule6096

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6180

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3503

> <KregionPAH_Count>
0

> <Molecular_Weight>
146.1412

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6097
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394   -0.5997    0.0000 S   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  5  6  2
M  END
> <Name>
Molecule6097

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6181

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3707

> <KregionPAH_Count>
0

> <Molecular_Weight>
99.1542

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6098
  MOLSOFT 08121118112D

 30 34  0  0  0  0  0  0  0  0999 V2000
   -2.3230    5.4315    0.0000 C   0  0  0
   -1.2789    6.0229    0.0000 O   0  0  0
    0.0151    5.2626    0.0000 C   0  0  0
    0.0007    3.7627    0.0000 C   0  0  0
    1.2919    3.0006    0.0000 C   0  0  0
    2.5986    3.7376    0.0000 C   0  0  0
    2.6131    5.2375    0.0000 C   0  0  0
    3.9215    5.9727    0.0000 O   0  0  0
    4.9541    5.3612    0.0000 C   0  0  0
    1.3213    6.0000    0.0000 C   0  0  0
    1.3327    7.5008    0.0000 O   0  0  0
    0.2985    8.1094    0.0000 C   0  0  0
    1.2953    1.4998    0.0000 C   0  0  3
    2.6043    0.7226    0.0000 C   0  0  3
    2.6043   -0.7090    0.0000 C   0  0  3
    4.0359   -1.2135    0.0000 C   0  0  0
    4.9222    0.0000    0.0000 O   0  0  0
    4.0359    1.2135    0.0000 C   0  0  0
    4.3961    2.3582    0.0000 O   0  0  0
    1.2953   -1.4862    0.0000 C   0  0  3
    1.2925   -2.6862    0.0000 O   0  0  0
    0.0000   -0.7090    0.0000 C   0  0  0
   -1.2953   -1.4862    0.0000 C   0  0  0
   -2.6043   -0.7090    0.0000 C   0  0  0
   -4.0359   -1.2135    0.0000 O   0  0  0
   -4.9222    0.0000    0.0000 C   0  0  0
   -4.0359    1.2135    0.0000 O   0  0  0
   -2.6043    0.7226    0.0000 C   0  0  0
   -1.2953    1.4998    0.0000 C   0  0  0
    0.0000    0.7226    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  7 10  2
  3 10  1
 10 11  1
 11 12  1
 13  5  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 14 18  1
 18 19  2
 15 20  1
 20 21  1
 20 22  1
 22 23  2
 23 24  1
 24 25  1
 25 26  1
 26 27  1
 27 28  1
 24 28  2
 28 29  1
 29 30  2
 13 30  1
 22 30  1
M  END
> <Name>
Molecule6098

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6182

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4104

> <KregionPAH_Count>
0

> <Molecular_Weight>
414.40527

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6099
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    8.8394    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  1
M  END
> <Name>
Molecule6099

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6183

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3054

> <KregionPAH_Count>
0

> <Molecular_Weight>
146.14119

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6100
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8007    1.4864    0.0000 C   0  0  0
   -9.0971    0.7319    0.0000 C   0  0  0
   -9.0919   -0.7681    0.0000 C   0  0  0
   -7.7903   -1.5136    0.0000 C   0  0  0
   -6.4939   -0.7591    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
M  END
> <Name>
Molecule6100

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6184

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2280

> <KregionPAH_Count>
0

> <Molecular_Weight>
238.28116

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6103
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    6.4969    0.4591    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    7.5395   -1.3388    0.0000 O   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    3.8969    0.4545    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
M  END
> <Name>
Molecule6103

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6187

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
48

> <KregionPAH_Count>
0

> <Molecular_Weight>
191.22642

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6106
  MOLSOFT 08121118112D

 22 22  0  0  0  0  0  0  0  0999 V2000
   11.4095  -17.1295    0.0000 C   0  0  0
   10.3716  -16.5273    0.0000 C   0  0  0
   10.3737  -15.0265    0.0000 C   0  0  0
    9.0755  -14.2734    0.0000 C   0  0  0
    9.0776  -12.7726    0.0000 C   0  0  0
    7.7794  -12.0195    0.0000 C   0  0  0
    7.7815  -10.5187    0.0000 C   0  0  0
    6.4833   -9.7656    0.0000 C   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 15 14  1
 15 16  1
 15 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
M  END
> <Name>
Molecule6106

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6190

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3139

> <KregionPAH_Count>
0

> <Molecular_Weight>
296.40336

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6107
  MOLSOFT 08121118112D

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   11.6999    1.9500    0.0000 O   0  0  0
   12.9999    0.0000    0.0000 O   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   17.9393    0.1503    0.0000 C   0  0  0
    9.0999    2.2507    0.0000 O   0  0  0
   10.3992    3.0020    0.0000 C   0  0  0
   10.3992    4.2020    0.0000 O   0  0  0
   11.4386    2.4023    0.0000 C   0  0  0
    9.1028   -0.7800    0.0000 C   0  0  0
    8.0645   -1.3816    0.0000 O   0  0  0
   10.4035   -1.5287    0.0000 O   0  0  0
   10.4063   -3.0295    0.0000 C   0  0  0
   11.7071   -3.7783    0.0000 C   0  0  0
   11.7099   -5.2791    0.0000 C   0  0  0
   12.7499   -5.8778    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
  9 18  1
 18 19  1
 19 20  2
 19 21  1
  9 22  1
 22 23  2
 22 24  1
 24 25  1
 25 26  1
 26 27  1
 27 28  1
M  END
> <Name>
Molecule6107

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6191

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3477

> <KregionPAH_Count>
0

> <Molecular_Weight>
402.47915

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6109
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
    2.7669   -0.6062    0.0000 O   0  0  0
    2.4133   -1.7530    0.0000 S   0  0  0
    3.2031   -2.6565    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.4513   -2.0201    0.0000 C   0  0  0
   -2.1396   -3.4874    0.0000 C   0  0  0
   -0.5701   -4.1788    0.0000 C   0  0  0
    0.0400   -5.5491    0.0000 C   0  0  0
   -0.8417   -6.7626    0.0000 C   0  0  0
   -0.2315   -8.1329    0.0000 C   0  0  0
    1.2602   -8.2897    0.0000 C   0  0  0
    2.1419   -7.0762    0.0000 C   0  0  0
    1.5318   -5.7059    0.0000 C   0  0  0
    2.4135   -4.4923    0.0000 C   0  0  0
    1.8032   -3.1233    0.0000 C   0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  2
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  2
  2 19  1
 19 20  1
 11 20  1
 20 21  2
  4 21  1
  8 21  1
M  END
> <Name>
Molecule6109

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6193

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2717

> <KregionPAH_Count>
0

> <Molecular_Weight>
290.33579

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6112
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Br  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  2
  4 10  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule6112

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6196

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3240

> <KregionPAH_Count>
0

> <Molecular_Weight>
202.00546

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6115
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -2.3778    2.4403    0.0000 C   0  0  0
   -2.0045    1.2999    0.0000 N   0  0  0
   -2.8792    0.0850    0.0000 C   0  0  0
   -4.0792    0.0850    0.0000 N   0  0  0
   -2.0045   -1.1298    0.0000 N   0  0  0
   -0.5831   -0.6682    0.0000 C   0  0  0
    0.7168   -1.4214    0.0000 N   0  0  0
    1.9924   -0.6682    0.0000 C   0  0  0
    3.3044   -1.4214    0.0000 C   0  0  0
    4.6043   -0.6682    0.0000 C   0  0  0
    4.6043    0.8382    0.0000 C   0  0  0
    3.3044    1.5915    0.0000 N   0  0  0
    1.9924    0.8382    0.0000 C   0  0  0
    0.7168    1.5915    0.0000 C   0  0  0
   -0.5831    0.8382    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  8 13  2
 13 14  1
 14 15  2
  2 15  1
  6 15  1
M  END
> <Name>
Molecule6115

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6199

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2997

> <KregionPAH_Count>
0

> <Molecular_Weight>
199.21195

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6117
  MOLSOFT 08121118112D

 28 30  0  0  0  0  0  0  0  0999 V2000
    5.6761   -5.8681    0.0000 C   0  0  0
    4.6369   -6.4681    0.0000 C   0  0  0
    4.6673   -7.6677    0.0000 C   0  0  0
    3.1369   -6.4628    0.0000 C   0  0  3
    1.8310   -7.1813    0.0000 C   0  0  0
    0.5467   -6.4048    0.0000 C   0  0  0
   -0.5048   -6.9831    0.0000 Cl  0  0  0
    0.5713   -5.2051    0.0000 Cl  0  0  0
    3.8912   -5.2578    0.0000 C   0  0  3
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    3.8983   -0.7549    0.0000 C   0  0  0
    4.9386   -0.1567    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 O   0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0
   -3.8915   -3.7585    0.0000 C   0  0  0
   -3.8863   -5.2585    0.0000 C   0  0  0
   -2.5847   -6.0040    0.0000 C   0  0  0
   -1.2883   -5.2495    0.0000 C   0  0  0
   -1.2935   -3.7495    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  4  2  1
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  4  9  1
  9  2  1
  9 10  1
 10 11  2
 10 12  1
 13 12  1
 13 14  1
 14 15  3
 13 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  1
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 22 27  1
 20 28  2
 16 28  1
M  END
> <Name>
Molecule6117

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6201

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1119

> <KregionPAH_Count>
0

> <Molecular_Weight>
416.29716

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6118
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
   -5.3950   -4.4193    0.0000 O   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  3
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  6 19  1
 19 20  1
  9 20  1
 20 21  2
 12 21  1
 16 21  1
M  END
> <Name>
Molecule6118

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6202

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2346

> <KregionPAH_Count>
1

> <Molecular_Weight>
270.32455

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6121
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
M  END
> <Name>
Molecule6121

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6205

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1441

> <KregionPAH_Count>
0

> <Molecular_Weight>
145.15797

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6124
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  8 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
M  END
> <Name>
Molecule6124

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6208

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3669

> <KregionPAH_Count>
0

> <Molecular_Weight>
213.23193

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6128
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.5568   -2.0994    0.0000 C   0  0  0
    2.5969   -1.5008    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
    3.9000    1.9500    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  3  6  1
  6  7  2
  6  8  1
M  END
> <Name>
Molecule6128

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6212

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1651

> <KregionPAH_Count>
0

> <Molecular_Weight>
117.10657

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6132
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  5  0
    1.3000    0.7500    0.0000 N   0  3  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Br  0  0  0
    3.6391   -0.6002    0.0000 Br  0  0  0
    2.6000   -1.2000    0.0000 Br  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  4  6  1
  4  7  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule6132

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6216

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1355

> <KregionPAH_Count>
0

> <Molecular_Weight>
297.7282

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6133
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    4.0975   -5.5911    0.0000 O   0  0  0
    4.9397   -4.7364    0.0000 C   0  0  0
    4.5423   -3.2918    0.0000 C   0  0  3
    3.1372   -2.7666    0.0000 O   0  0  0
    3.2202   -1.2864    0.0000 C   0  0  3
    4.6480   -0.8671    0.0000 C   0  0  0
    5.4760   -2.1179    0.0000 C   0  0  3
    6.6749   -2.1702    0.0000 O   0  0  0
    2.1205   -0.2651    0.0000 N   0  0  0
    2.2973    1.1928    0.0000 C   0  0  0
    0.9498    1.8334    0.0000 N   0  0  0
    0.0000    0.7068    0.0000 C   0  0  0
    0.6627   -0.5522    0.0000 C   0  0  0
    0.0000   -1.8555    0.0000 N   0  0  0
   -1.6125   -1.8776    0.0000 C   0  0  0
   -2.3414   -0.5743    0.0000 N   0  0  0
   -3.8214   -0.2430    0.0000 C   0  0  0
   -3.9539    1.2370    0.0000 C   0  0  0
   -2.5402    1.8334    0.0000 N   0  0  0
   -1.5683    0.7068    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  5  4  1
  5  6  1
  7  6  1
  3  7  1
  7  8  1
  5  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  9 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 12 20  1
 16 20  1
M  END
> <Name>
Molecule6133

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6217

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2790

> <KregionPAH_Count>
0

> <Molecular_Weight>
275.26331

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6134
  MOLSOFT 08121118112D

 20 19  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 O   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 O   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   16.8999    1.9500    0.0000 O   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.2393    0.5997    0.0000 C   0  0  0
   18.1999   -1.2000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  2
 16 18  1
 18 19  2
 18 20  1
M  END
> <Name>
Molecule6134

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6218

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
688

> <KregionPAH_Count>
0

> <Molecular_Weight>
286.32088

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6135
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
   -3.3385    0.7771    0.0000 N   0  0  0
   -3.3407   -0.4229    0.0000 C   0  0  0
   -4.3812   -1.0207    0.0000 O   0  0  0
   -2.0420   -1.1753    0.0000 O   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  5  7  1
M  END
> <Name>
Molecule6135

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6219

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3741

> <KregionPAH_Count>
0

> <Molecular_Weight>
103.07669

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6137
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 N   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -2.6375    0.8602    0.0000 N   0  3  0
   -2.8853    2.0344    0.0000 O   0  0  0
   -3.5307    0.0588    0.0000 O   0  5  0
   -0.7500   -1.0323    0.0000 N   0  0  0
   -1.4553   -2.0031    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  6  8  1
  5  9  1
  2  9  1
  9 10  1
M  CHG  2   6   1   8  -1
M  END
> <Name>
Molecule6137

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6221

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3902

> <KregionPAH_Count>
0

> <Molecular_Weight>
141.12797

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6138
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.9395   -1.3433    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -4.9395    1.3433    0.0000 O   0  0  0
   -3.8969   -0.4545    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
  9 11  1
  7 12  1
 12 13  2
  4 13  1
 13 14  1
M  END
> <Name>
Molecule6138

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6222

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2711

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.23036

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6139
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
M  END
> <Name>
Molecule6139

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6223

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1292

> <KregionPAH_Count>
0

> <Molecular_Weight>
135.20622

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6140
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  3
   -2.6111   -0.7486    0.0000 O   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.8942   -1.4964    0.0000 C   0  0  0
    4.9326   -0.8949    0.0000 O   0  0  0
    3.8963   -2.6964    0.0000 O   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    3.6321    1.3486    0.0000 O   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  3
   -1.2928    2.6973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  8 10  1
  7 11  1
 11 12  2
 11 13  1
 13 14  2
  5 14  1
 15 14  1
  2 15  1
 15 16  1
 13 17  1
  6 18  1
M  END
> <Name>
Molecule6140

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6224

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4106

> <KregionPAH_Count>
0

> <Molecular_Weight>
250.24726

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6141
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
   14.7117   -7.3820    0.0000 C   0  0  0
   13.5185   -7.5092    0.0000 C   0  0  0
   12.6338   -6.2968    0.0000 C   0  0  0
   11.1414   -6.4558    0.0000 C   0  0  0
   10.2567   -5.2435    0.0000 C   0  0  0
    8.7644   -5.4025    0.0000 C   0  0  0
    7.8797   -4.1902    0.0000 C   0  0  0
    6.3873   -4.3492    0.0000 C   0  0  0
    5.5026   -3.1368    0.0000 C   0  0  0
    4.0102   -3.2959    0.0000 C   0  0  0
    3.1255   -2.0835    0.0000 C   0  0  0
    1.6332   -2.2426    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 O   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 13 12  1
 13 14  1
 14 15  1
 15 16  2
 15 17  1
 17 18  1
 13 18  1
 18 19  2
M  END
> <Name>
Molecule6141

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6225

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2497

> <KregionPAH_Count>
0

> <Molecular_Weight>
266.37584

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6142
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  2  8  1
M  END
> <Name>
Molecule6142

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6226

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3505

> <KregionPAH_Count>
0

> <Molecular_Weight>
115.0907

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6143
  MOLSOFT 08121118112D

 19 23  0  0  0  0  0  0  0  0999 V2000
   -3.9577   -1.6696    0.0000 Cl  0  0  0
   -2.9300   -1.0500    0.0000 C   0  0  0
   -2.4600   -0.2600    0.0000 C   0  0  0
   -3.6599   -0.2729    0.0000 Cl  0  0  0
   -0.7200    0.3500    0.0000 C   0  0  3
   -0.0832    1.3671    0.0000 Cl  0  0  0
    0.7200   -0.4500    0.0000 C   0  0  3
    2.5000    0.2700    0.0000 C   0  0  3
    2.2100    1.7700    0.0000 C   0  0  0
    2.1100   -0.4300    0.0000 C   0  0  3
    3.6300   -1.1500    0.0000 C   0  0  3
    4.9100   -2.3500    0.0000 O   0  0  0
    4.0300   -0.5100    0.0000 C   0  0  3
    0.3000   -1.0800    0.0000 C   0  0  3
   -1.1200   -0.2600    0.0000 C   0  0  3
   -1.7364   -1.2896    0.0000 Cl  0  0  0
   -0.9900    1.8000    0.0000 C   0  0  0
    0.1305    2.2294    0.0000 Cl  0  0  0
   -1.8686    2.6173    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  5  3  1
  5  6  1
  5  7  1
  7  8  1
  8  9  1
 10  9  1
 10 11  1
 11 12  1
 13 12  1
  8 13  1
 11 13  1
 10 14  1
  7 14  1
 14 15  1
 15  2  1
 15 16  1
 15 17  1
  5 17  1
 17 18  1
 17 19  1
M  END
> <Name>
Molecule6143

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6227

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4293

> <KregionPAH_Count>
0

> <Molecular_Weight>
380.90932

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
15

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6144
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -4.9506    0.8952    0.0000 C   0  0  0
   -3.9122    1.4966    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    3.6321    1.3486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2928    2.6973    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  2
 10 11  1
 10 12  1
 12 13  2
  6 13  1
 13 14  1
  3 14  2
 14 15  1
M  END
> <Name>
Molecule6144

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
1

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6228

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3209

> <KregionPAH_Count>
0

> <Molecular_Weight>
201.26759

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6150
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8934   -5.2570    0.0000 C   0  0  0
    2.8542   -5.8570    0.0000 O   0  0  0
    5.1924   -6.0070    0.0000 N   0  0  0
    6.4915   -5.2571    0.0000 C   0  0  0
    7.5307   -5.8571    0.0000 S   0  0  0
    6.4915   -3.7571    0.0000 N   0  0  0
    5.1925   -3.0070    0.0000 C   0  0  0
    5.1925   -1.8070    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  2 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  1
 14 15  2
 14 16  1
 16 17  1
 10 17  1
 17 18  2
M  END
> <Name>
Molecule6150

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6234

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4337

> <KregionPAH_Count>
0

> <Molecular_Weight>
263.27245

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6152
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
    2.1642    1.2600    0.0000 C   0  0  0
    1.4231    2.5497    0.0000 C   0  0  0
    0.0000    2.5497    0.0000 C   0  0  0
   -0.7857    1.2600    0.0000 C   0  0  0
   -2.2977    1.2600    0.0000 C   0  0  0
   -3.0240    2.5497    0.0000 C   0  0  0
   -4.5509    2.5497    0.0000 C   0  0  0
   -5.2920    1.2600    0.0000 C   0  0  0
   -4.5509    0.0000    0.0000 C   0  0  0
   -3.0240    0.0000    0.0000 C   0  0  0
   -2.2977   -1.3045    0.0000 C   0  0  0
   -3.0240   -2.6090    0.0000 C   0  0  0
   -2.3273   -3.8838    0.0000 C   0  0  0
   -0.5485   -3.9876    0.0000 C   0  0  0
    0.0000   -2.6386    0.0000 C   0  0  0
   -0.7857   -1.3045    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
    1.4231    0.0000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
  4 17  1
 17 18  2
  1 18  1
M  END
> <Name>
Molecule6152

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
3

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6236

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2697

> <KregionPAH_Count>
0

> <Molecular_Weight>
228.28788

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
3

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6153
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0031   -3.0008    0.0000 C   0  0  0
    1.0432   -3.5993    0.0000 O   0  0  0
   -2.6003   -1.4978    0.0000 N   0  3  0
   -3.6387   -0.8963    0.0000 O   0  0  0
   -2.6024   -2.6978    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  1
  6 10  1
 10 11  2
 10 12  1
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule6153

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6238

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1510

> <KregionPAH_Count>
0

> <Molecular_Weight>
168.15002

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6154
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0031   -3.0008    0.0000 N   0  3  0
    1.0432   -3.5993    0.0000 O   0  0  0
   -1.0351   -3.6026    0.0000 O   0  5  0
   -2.6003   -1.4978    0.0000 N   0  3  0
   -3.6387   -0.8963    0.0000 O   0  0  0
   -2.6024   -2.6978    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
  6 11  1
 11 12  2
 11 13  1
M  CHG  4   8   1  10  -1  11   1  13  -1
M  END
> <Name>
Molecule6154

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6239

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
559

> <KregionPAH_Count>
0

> <Molecular_Weight>
184.10636

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule6157
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -6.0764    0.9629    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -1.0666   -3.0480    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 N   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
  8 17  1
 17 18  2
 18 19  1
  5 19  1
 19 20  2
  2 20  1
M  END
> <Name>
Molecule6157

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6242

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1900

> <KregionPAH_Count>
0

> <Molecular_Weight>
257.3291

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6159
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
   -2.6003   -1.4978    0.0000 N   0  3  0
   -3.6387   -0.8963    0.0000 O   0  0  0
   -2.6024   -2.6978    0.0000 O   0  5  0
   -0.0031    3.0008    0.0000 N   0  3  0
   -1.0432    3.5993    0.0000 O   0  0  0
    1.0351    3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  6  9  1
  9 10  2
  9 11  1
  4 12  1
 12 13  2
 12 14  1
M  CHG  4   9   1  11  -1  12   1  14  -1
M  END
> <Name>
Molecule6159

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6244

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3781

> <KregionPAH_Count>
0

> <Molecular_Weight>
196.16012

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule6160
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 Cl  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
M  END
> <Name>
Molecule6160

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6245

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3480

> <KregionPAH_Count>
0

> <Molecular_Weight>
94.54008

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6162
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.2702   -9.5994    0.0000 C   0  0  0
    0.0891   -8.4131    0.0000 C   0  0  0
    1.2602   -7.4744    0.0000 C   0  0  0
    1.0337   -5.9908    0.0000 C   0  0  0
    2.2047   -5.0521    0.0000 C   0  0  0
    1.9800   -3.5800    0.0000 N   0  0  0
    2.5400   -2.1300    0.0000 C   0  0  3
    1.0100   -2.3700    0.0000 C   0  0  3
    0.0900   -1.1500    0.0000 C   0  0  0
   -1.4500   -1.4000    0.0000 C   0  0  0
   -2.4300   -0.2100    0.0000 C   0  0  0
   -1.8700    1.2000    0.0000 C   0  0  0
   -0.3200    1.4400    0.0000 C   0  0  0
    0.5700    0.2700    0.0000 C   0  0  0
    2.1200    0.5100    0.0000 C   0  0  0
    2.6800    1.9200    0.0000 C   0  0  0
    4.2100    2.1600    0.0000 C   0  0  0
    5.1800    0.9500    0.0000 C   0  0  0
    4.6300   -0.4300    0.0000 C   0  0  0
    3.1000   -0.6700    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  8  6  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  7 20  1
 15 20  1
M  END
> <Name>
Molecule6162

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6247

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3513

> <KregionPAH_Count>
0

> <Molecular_Weight>
263.37674

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6164
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
    1.0113    3.1720    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  2 19  1
 19 20  1
  5 20  1
 20 21  2
  8 21  1
 16 21  1
M  END
> <Name>
Molecule6164

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6249

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1268

> <KregionPAH_Count>
1

> <Molecular_Weight>
266.33585

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6165
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    5.2252   -4.1663    0.0000 C   0  0  0
    4.0477   -3.9350    0.0000 O   0  0  0
    3.5610   -2.5149    0.0000 C   0  0  0
    4.5403   -1.4244    0.0000 C   0  0  0
    4.0729    0.0000    0.0000 C   0  0  0
    4.8653    0.9011    0.0000 O   0  0  0
    2.5595    0.2893    0.0000 C   0  0  0
    2.0921    1.7360    0.0000 N   0  0  0
    0.6232    2.0476    0.0000 C   0  0  0
    0.2391    3.1845    0.0000 C   0  0  0
   -0.3338    0.9348    0.0000 C   0  0  0
   -1.8473    0.9348    0.0000 C   0  0  0
   -2.8710    2.0476    0.0000 C   0  0  0
   -4.3400    1.7360    0.0000 C   0  0  0
   -4.8073    0.2671    0.0000 C   0  0  0
   -3.7613   -0.8235    0.0000 C   0  0  0
   -2.2924   -0.4674    0.0000 C   0  0  0
   -1.0683   -1.3576    0.0000 N   0  0  0
    0.0890   -0.4674    0.0000 C   0  0  0
    1.5802   -0.7790    0.0000 C   0  0  0
    2.0921   -2.2256    0.0000 C   0  0  0
    1.3075   -3.1336    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  1
  9 10  1
  9 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  2
 11 19  1
 19 20  1
  7 20  2
 20 21  1
  3 21  1
 21 22  2
M  END
> <Name>
Molecule6165

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6250

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
694

> <KregionPAH_Count>
0

> <Molecular_Weight>
292.28877

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6168
  MOLSOFT 08121118112D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.1523    2.9230    0.0000 C   0  0  0
    1.1966    2.3318    0.0000 O   0  0  0
    1.2100    0.8300    0.0000 C   0  0  0
    2.4400    0.1300    0.0000 C   0  0  0
    4.6600    0.1300    0.0000 C   0  0  3
    6.8400    0.1300    0.0000 C   0  0  0
    6.8400   -1.1100    0.0000 C   0  0  0
    5.7400   -1.8300    0.0000 O   0  0  0
    4.6600   -1.1100    0.0000 C   0  0  3
    3.5400   -1.8300    0.0000 O   0  0  0
    2.4400   -1.2600    0.0000 C   0  0  0
    1.2100   -1.9600    0.0000 C   0  0  0
    0.0000   -1.2600    0.0000 C   0  0  0
   -1.2400   -1.9600    0.0000 O   0  0  0
   -2.4700   -1.2600    0.0000 C   0  0  0
   -3.7000   -1.9600    0.0000 C   0  0  0
   -3.7083   -3.4618    0.0000 C   0  0  0
   -5.0117   -4.2058    0.0000 C   0  0  0
   -5.0200   -5.7066    0.0000 C   0  0  0
   -3.9839   -6.3120    0.0000 C   0  0  0
   -5.0260   -6.9066    0.0000 C   0  0  0
   -6.0621   -6.3015    0.0000 O   0  0  0
   -4.9200   -1.2600    0.0000 C   0  0  0
   -4.9200    0.1300    0.0000 C   0  0  0
   -3.7000    0.8300    0.0000 C   0  0  0
   -3.7021    2.0300    0.0000 O   0  0  0
   -2.4700    0.1300    0.0000 C   0  0  0
   -1.2400    0.8300    0.0000 C   0  0  0
   -1.2421    2.0300    0.0000 O   0  0  0
    0.0000    0.1300    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  5  4  1
  5  6  1
  6  7  2
  7  8  1
  9  8  1
  5  9  1
  9 10  1
 10 11  1
  4 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 19 21  1
 19 22  1
 16 23  1
 23 24  2
 24 25  1
 25 26  1
 25 27  2
 15 27  1
 27 28  1
 28 29  2
 28 30  1
  3 30  1
 13 30  2
M  END
> <Name>
Molecule6168

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6253

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1727

> <KregionPAH_Count>
0

> <Molecular_Weight>
410.41657

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6169
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 N   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -2.5978    2.7002    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
 14 16  1
  5 16  1
 16 17  2
  2 17  1
 17 18  1
M  END
> <Name>
Molecule6169

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6254

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2355

> <KregionPAH_Count>
0

> <Molecular_Weight>
238.2414

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6171
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 N   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -0.0079   -6.0003    0.0000 C   0  0  0
   -0.0080   -7.5003    0.0000 C   0  0  0
   -1.3070   -8.2503    0.0000 C   0  0  0
   -2.6060   -7.5003    0.0000 C   0  0  0
   -2.6060   -6.0003    0.0000 C   0  0  0
   -3.6452   -5.4003    0.0000 Cl  0  0  0
   -1.3102   -9.7511    0.0000 N   0  3  0
   -2.3503  -10.3496    0.0000 O   0  0  0
   -0.2720  -10.3530    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 15 19  1
 19 20  2
 19 21  1
M  CHG  2  19   1  21  -1
M  END
> <Name>
Molecule6171

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6256

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1014

> <KregionPAH_Count>
0

> <Molecular_Weight>
327.11961

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6173
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.0432   -3.5994    0.0000 O   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  1
  5 10  1
 10 11  2
 10 12  1
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule6173

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6258

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
740

> <KregionPAH_Count>
0

> <Molecular_Weight>
168.15002

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6176
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
    3.9000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  5  7  1
M  END
> <Name>
Molecule6176

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6261

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2155

> <KregionPAH_Count>
0

> <Molecular_Weight>
100.11582

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6178
  MOLSOFT 08121118112D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.3122   -4.1184    0.0000 C   0  0  0
    3.2722   -3.5199    0.0000 N   0  0  0
    2.2340   -4.1217    0.0000 C   0  0  0
    3.2691   -2.0191    0.0000 C   0  0  3
    1.9711   -1.2660    0.0000 C   0  0  3
    0.6891   -2.0191    0.0000 C   0  0  0
   -0.6089   -1.2660    0.0000 C   0  0  3
   -0.6089    0.2243    0.0000 C   0  0  0
    0.6891    0.9935    0.0000 C   0  0  0
    0.6923    2.1935    0.0000 O   0  0  0
    1.9711    0.2243    0.0000 C   0  0  3
    1.9743    1.4243    0.0000 O   0  0  0
    3.2691    0.9935    0.0000 C   0  0  0
    4.5671    0.2243    0.0000 C   0  0  0
    5.8752    0.9603    0.0000 C   0  0  0
    6.9081    0.3494    0.0000 O   0  0  0
    5.8883    2.1603    0.0000 N   0  0  0
    4.5671   -1.2660    0.0000 C   0  0  0
    5.6070   -1.8648    0.0000 O   0  0  0
    3.2691    2.1935    0.0000 O   0  0  0
   -1.9070    0.9935    0.0000 C   0  0  0
   -1.9070    2.1935    0.0000 O   0  0  0
   -3.2050    0.2243    0.0000 C   0  0  0
   -4.5030    0.9935    0.0000 C   0  0  0
   -4.5030    2.1935    0.0000 O   0  0  0
   -5.8010    0.2243    0.0000 C   0  0  0
   -5.8010   -1.2660    0.0000 C   0  0  0
   -4.5030   -2.0191    0.0000 C   0  0  0
   -3.2050   -1.2660    0.0000 C   0  0  0
   -1.9070   -2.0191    0.0000 C   0  0  3
   -0.8540   -2.5946    0.0000 C   0  0  0
   -2.9599   -2.5948    0.0000 O   0  0  0
  1  2  1
  2  3  1
  4  2  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  8  9  2
  9 10  1
 11  9  1
  5 11  1
 11 12  1
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 15 17  1
 14 18  1
  4 18  1
 18 19  2
 13 20  1
  8 21  1
 21 22  2
 21 23  1
 23 24  2
 24 25  1
 24 26  1
 26 27  2
 27 28  1
 28 29  2
 23 29  1
 30 29  1
  7 30  1
 30 31  1
 30 32  1
M  END
> <Name>
Molecule6178

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6263

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4309

> <KregionPAH_Count>
0

> <Molecular_Weight>
444.43455

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6179
  MOLSOFT 08121118112D

 20 24  0  0  0  0  0  0  0  0999 V2000
    2.4500    2.5800    0.0000 C   0  0  0
    5.1900    2.5800    0.0000 C   0  0  0
    5.1900    1.2400    0.0000 C   0  0  0
    3.7700    0.5200    0.0000 C   0  0  0
    2.4200    1.3000    0.0000 C   0  0  0
    1.0500    0.5400    0.0000 C   0  0  0
    1.0500   -1.0100    0.0000 C   0  0  0
    2.3600   -1.8100    0.0000 C   0  0  0
    3.7700   -1.0700    0.0000 C   0  0  0
    5.1300   -1.8300    0.0000 C   0  0  0
    6.4800   -1.1000    0.0000 C   0  0  0
    7.8800   -1.8900    0.0000 C   0  0  0
    9.2700   -1.1000    0.0000 C   0  0  0
    9.2700    0.4600    0.0000 C   0  0  0
   10.6500    1.2100    0.0000 C   0  0  0
   10.6500    2.8200    0.0000 C   0  0  0
    9.2700    3.6100    0.0000 C   0  0  0
    7.9100    2.8200    0.0000 C   0  0  0
    7.9100    1.2100    0.0000 C   0  0  0
    6.5100    0.4600    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  1  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  4  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 14 19  1
 19 20  2
  3 20  1
 11 20  1
M  END
> <Name>
Molecule6179

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6264

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1879

> <KregionPAH_Count>
1

> <Molecular_Weight>
252.30928

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6180
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -4.8639    3.1428    0.0000 C   0  0  0
   -3.8372    3.7640    0.0000 C   0  0  0
   -3.8623    4.9637    0.0000 O   0  0  0
   -2.5225    3.0401    0.0000 N   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
  5 17  1
  9 17  2
M  END
> <Name>
Molecule6180

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6265

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1512

> <KregionPAH_Count>
0

> <Molecular_Weight>
223.26982

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6182
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.0337    3.6184    0.0000 C   0  0  0
   -0.9971    3.0138    0.0000 O   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
   -0.9971   -3.0138    0.0000 N   0  0  0
   -2.2935   -3.7700    0.0000 C   0  0  0
   -2.2878   -5.2708    0.0000 C   0  0  0
   -3.3243   -5.8754    0.0000 Cl  0  0  0
    0.3042   -3.7615    0.0000 C   0  0  0
    0.3083   -5.2623    0.0000 C   0  0  0
    1.3487   -5.8601    0.0000 Cl  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
    4.0872    0.0382    0.0000 N   0  3  0
    4.6738    1.0851    0.0000 O   0  0  0
    4.7008   -0.9930    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  1
  7 11  1
 11 12  1
 12 13  1
  6 14  1
 14 15  1
 15 16  1
 16 17  2
 17 18  1
  3 18  1
 14 18  2
 16 19  1
 19 20  2
 19 21  1
M  CHG  2  19   1  21  -1
M  END
> <Name>
Molecule6182

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6267

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1226

> <KregionPAH_Count>
0

> <Molecular_Weight>
333.16726

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
2

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6185
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
M  END
> <Name>
Molecule6185

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6270

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
562

> <KregionPAH_Count>
0

> <Molecular_Weight>
137.13597

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6188
  MOLSOFT 08121118112D

 35 38  0  0  0  0  0  0  0  0999 V2000
    8.5099    1.3246    0.0000 C   0  0  0
    8.5033    2.5246    0.0000 C   0  0  0
    9.5395    3.1300    0.0000 O   0  0  0
    7.1993    3.2675    0.0000 O   0  0  0
    5.9034    2.5103    0.0000 C   0  0  0
    4.5993    3.2532    0.0000 C   0  0  0
    4.5927    4.4532    0.0000 O   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    0.8030   -0.3650    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  3
   -0.4094   -3.7549    0.0000 F   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -5.2209   -2.4390    0.0000 O   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3
   -1.6930    0.8167    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3
   -0.4322   -0.8715    0.0000 F   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  3
   -1.4997    2.3811    0.0000 O   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    2.0413    2.9885    0.0000 C   0  0  0
   -5.2195    0.1967    0.0000 Br  0  0  0
    2.3183    3.6431    0.0000 O   0  0  0
    2.7551    5.0789    0.0000 C   0  0  0
    1.9361    5.9560    0.0000 O   0  0  0
    3.9241    5.3501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  8  6  1
  8  9  1
  9 10  1
 11 10  1
 11 12  1
 12 13  1
 14 13  1
 14 15  1
 14 16  1
 16 17  2
 17 18  1
 18 19  2
 18 20  1
 20 21  2
 22 21  1
 22 16  1
 22 23  1
 22 24  1
 12 24  1
 24 25  1
 24 26  1
 26 27  1
 26 28  1
 29 28  1
  8 29  1
 11 29  1
 29 30  1
 20 31  1
  8 32  1
 32 33  1
 33 34  2
 33 35  1
M  END
> <Name>
Molecule6188

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6273

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1404

> <KregionPAH_Count>
0

> <Molecular_Weight>
559.39436

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6189
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  1
M  END
> <Name>
Molecule6189

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6274

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
112

> <KregionPAH_Count>
0

> <Molecular_Weight>
130.14179

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6190
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -5.1634    9.4686    0.0000 C   0  0  0
   -5.1681    8.2686    0.0000 C   0  0  0
   -6.2098    7.6730    0.0000 C   0  0  0
   -3.8717    7.5123    0.0000 N   0  0  0
   -3.8775    6.0115    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  3
   -1.5395    5.8509    0.0000 O   0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  3
    3.6321   -1.3486    0.0000 O   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 16 15  1
 16 17  1
 16 18  1
 18 19  1
 19 20  1
 10 20  1
 14 20  2
M  END
> <Name>
Molecule6190

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6275

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2759

> <KregionPAH_Count>
0

> <Molecular_Weight>
281.34742

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6193
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
M  END
> <Name>
Molecule6193

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6278

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2544

> <KregionPAH_Count>
0

> <Molecular_Weight>
109.12588

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6195
  MOLSOFT 08121118112D

 36 39  0  0  0  0  0  0  0  0999 V2000
   -6.2163    5.8807    0.0000 C   0  0  0
   -5.1815    5.2730    0.0000 O   0  0  0
   -3.8757    6.0130    0.0000 C   0  0  0
   -3.8669    7.5130    0.0000 C   0  0  0
   -2.5634    8.2553    0.0000 C   0  0  0
   -1.2688    7.4976    0.0000 C   0  0  0
   -1.2777    5.9976    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -3.9091   -1.5019    0.0000 C   0  0  0
   -4.9494   -0.9039    0.0000 O   0  0  0
   -3.9067   -3.0027    0.0000 N   0  0  0
   -5.2049   -3.7560    0.0000 C   0  0  0
   -5.2047   -5.2560    0.0000 C   0  0  0
   -6.5036   -6.0062    0.0000 C   0  0  0
   -7.8028   -5.2564    0.0000 C   0  0  0
   -7.8030   -3.7564    0.0000 C   0  0  0
   -6.5041   -3.0062    0.0000 C   0  0  0
   -9.1013   -3.0035    0.0000 N   0  3  0
   -9.0998   -1.8035    0.0000 O   0  0  0
  -10.1415   -3.6019    0.0000 O   0  5  0
    0.0369    8.2376    0.0000 N   0  3  0
    1.0717    7.6300    0.0000 O   0  0  0
    0.0461    9.4376    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 11 21  1
 16 21  1
 14 22  1
 22 23  2
 22 24  1
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 28 29  1
 29 30  2
 25 30  1
 29 31  1
 31 32  2
 31 33  1
  6 34  1
 34 35  2
 34 36  1
M  CHG  4  31   1  33  -1  34   1  36  -1
M  END
> <Name>
Molecule6195

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6280

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3114

> <KregionPAH_Count>
0

> <Molecular_Weight>
487.42107

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule6197
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -2.3272    3.6028    0.0000 N   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 N   0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  3
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 12 11  1
 12  3  1
 12  7  1
M  END
> <Name>
Molecule6197

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6282

> <Kazius>
1

> <KaziusExpAmes>
1
1

> <KaziusIndex>
4235
4330

> <KregionPAH_Count>
0

> <Molecular_Weight>
160.17592

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6198
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
    0.0031    3.0008    0.0000 N   0  3  0
    1.0432    3.5994    0.0000 O   0  0  0
   -1.0351    3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
  9 11  1
 11 12  2
 11 13  1
  6 14  1
 14 15  2
 14 16  1
M  CHG  6   1  -1   2   1  11   1  13  -1  14   1  16  -1
M  END
> <Name>
Molecule6198

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6283

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
89

> <KregionPAH_Count>
0

> <Molecular_Weight>
247.54958

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
3

> <triazene_Count>
0

$$$$
Molecule6201
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  8 10  1
 10 11  2
 10 12  1
M  CHG  4   1  -1   2   1  10   1  12  -1
M  END
> <Name>
Molecule6201

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6288

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2791

> <KregionPAH_Count>
0

> <Molecular_Weight>
168.10696

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule6204
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Br  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Br  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -3.0008    0.0000 C   0  0  0
    1.3002   -3.7488    0.0000 C   0  0  0
    1.3026   -5.2488    0.0000 C   0  0  0
    2.3428   -5.8472    0.0000 Br  0  0  0
    0.0048   -6.0009    0.0000 C   0  0  0
   -1.2955   -5.2529    0.0000 C   0  0  0
   -2.3337   -5.8546    0.0000 Br  0  0  0
   -1.2978   -3.7529    0.0000 C   0  0  0
   -2.5973   -3.0020    0.0000 O   0  0  0
   -2.5976   -1.5011    0.0000 P   0  0  0
   -3.6366   -0.9007    0.0000 O   0  0  0
   -1.7315   -1.0012    0.0000 O   0  0  0
   -2.5973   -0.3011    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  2  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 12 14  2
 14 15  1
 15 16  1
 15 17  2
 10 17  1
 17 18  1
 18 19  1
 19 20  2
 19 21  1
 19 22  1
M  END
> <Name>
Molecule6204

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6291

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2809

> <KregionPAH_Count>
0

> <Molecular_Weight>
581.77074

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6205
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -6.0802   -1.6113    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -3.7316    2.3699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 N   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -1.0666   -3.0480    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  8 17  1
 12 17  1
  9 18  2
 18 19  1
 18 20  1
  6 20  1
 20 21  2
  2 21  1
M  END
> <Name>
Molecule6205

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6292

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1670

> <KregionPAH_Count>
0

> <Molecular_Weight>
271.35567

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6206
  MOLSOFT 08121118112D

 27 28  0  0  0  0  0  0  0  0999 V2000
   12.7342   -3.1678    0.0000 C   0  0  0
   11.6940   -3.7662    0.0000 C   0  0  0
   10.3950   -3.0145    0.0000 C   0  0  0
    9.0941   -3.7628    0.0000 C   0  0  0
    7.7951   -3.0111    0.0000 C   0  0  3
    7.7939   -1.5103    0.0000 C   0  0  0
    8.8323   -0.9088    0.0000 C   0  0  0
    6.4941   -3.7594    0.0000 C   0  0  0
    5.1951   -3.0077    0.0000 O   0  0  0
    3.8941   -3.7560    0.0000 C   0  0  0
    3.8926   -4.9560    0.0000 O   0  0  0
    2.5951   -3.0043    0.0000 C   0  0  0
    2.5971   -1.5036    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8990   -0.7569    0.0000 C   0  0  0
    3.9042    0.7432    0.0000 C   0  0  0
    5.2057    1.4888    0.0000 C   0  0  0
    6.5022    0.7345    0.0000 C   0  0  0
    6.4972   -0.7655    0.0000 C   0  0  0
    5.1957   -1.5111    0.0000 C   0  0  0
    1.2941   -3.7526    0.0000 C   0  0  0
    0.2539   -4.3510    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  5  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 13 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 20 25  1
 12 26  1
 26 27  3
M  END
> <Name>
Molecule6206

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6293

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1192

> <KregionPAH_Count>
0

> <Molecular_Weight>
361.47668

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6208
  MOLSOFT 08121118112D

 17 20  0  0  0  0  0  0  0  0999 V2000
    0.3835    4.2546    0.0000 O   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 O   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 15 16  1
 11 16  1
 16 17  2
  4 17  1
  8 17  1
M  END
> <Name>
Molecule6208

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6295

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3747

> <KregionPAH_Count>
1

> <Molecular_Weight>
220.22282

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6210
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 I   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
  9 11  1
 11 12  2
 11 13  1
M  CHG  4   1  -1   2   1  11   1  13  -1
M  END
> <Name>
Molecule6210

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6297

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
324

> <KregionPAH_Count>
0

> <Molecular_Weight>
294.00348

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule6212
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
  8  9  1
M  END
> <Name>
Molecule6212

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6299

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
381

> <KregionPAH_Count>
0

> <Molecular_Weight>
123.15246

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6213
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
    1.0113    3.1720    0.0000 N   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  2 19  1
 19 20  1
  5 20  1
 20 21  2
  8 21  1
 16 21  1
M  END
> <Name>
Molecule6213

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6300

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3776

> <KregionPAH_Count>
1

> <Molecular_Weight>
267.32392

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6216
  MOLSOFT 08121118112D

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 O   0  0  0
   11.6999    0.7500    0.0000 P   0  0  0
   11.6999    1.9500    0.0000 O   0  0  0
   12.9999    0.0000    0.0000 O   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.7998    0.0000    0.0000 C   0  0  0
   22.0998    0.7500    0.0000 C   0  0  0
   23.1393    0.1503    0.0000 C   0  0  0
   10.3760    1.5169    0.0000 O   0  0  0
   10.3772    3.0177    0.0000 C   0  0  0
    9.0786    3.7700    0.0000 C   0  0  0
    9.0798    5.2708    0.0000 C   0  0  0
    7.7811    6.0231    0.0000 C   0  0  0
    7.7823    7.5239    0.0000 C   0  0  0
    6.4837    8.2762    0.0000 C   0  0  0
    6.4849    9.7770    0.0000 C   0  0  0
    5.4465   10.3785    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 10 21  1
 21 22  1
 22 23  1
 23 24  1
 24 25  1
 25 26  1
 26 27  1
 27 28  1
 28 29  1
M  END
> <Name>
Molecule6216

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6303

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3666

> <KregionPAH_Count>
0

> <Molecular_Weight>
434.6331

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6217
  MOLSOFT 08121118112D

 38 38  0  0  0  0  0  0  0  0999 V2000
   20.5393   -1.3161    0.0000 C   0  0  0
   19.4989   -0.7183    0.0000 C   0  0  0
   18.2002   -1.4705    0.0000 C   0  0  0
   16.8989   -0.7228    0.0000 C   0  0  0
   15.6002   -1.4751    0.0000 C   0  0  0
   14.2989   -0.7273    0.0000 C   0  0  0
   13.0002   -1.4796    0.0000 C   0  0  0
   11.6990   -0.7319    0.0000 C   0  0  0
   10.4003   -1.4841    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  0
   -2.6109   -7.4996    0.0000 C   0  0  0
   -3.9117   -8.2482    0.0000 C   0  0  0
   -3.9148   -9.7490    0.0000 C   0  0  0
   -5.2156  -10.4976    0.0000 C   0  0  0
   -5.2187  -11.9984    0.0000 C   0  0  0
   -6.5195  -12.7469    0.0000 C   0  0  0
   -6.5226  -14.2478    0.0000 C   0  0  0
   -7.8234  -14.9963    0.0000 C   0  0  0
   -7.8265  -16.4971    0.0000 C   0  0  0
   -9.1273  -17.2457    0.0000 C   0  0  0
   -9.1298  -18.4457    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 15 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
 22 23  1
 23 24  2
 23 25  1
 25 26  1
 26 27  1
 27 28  1
 28 29  1
 29 30  1
 30 31  1
 31 32  1
 32 33  1
 33 34  1
 34 35  1
 35 36  1
 36 37  1
 37 38  1
M  END
> <Name>
Molecule6217

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6304

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
267

> <KregionPAH_Count>
0

> <Molecular_Weight>
530.82191

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6218
  MOLSOFT 08121118112D

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   14.2999    1.9500    0.0000 O   0  0  0
   15.5999    0.0000    0.0000 N   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.2393    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  1
 15 16  1
 16 17  1
M  END
> <Name>
Molecule6218

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6305

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2419

> <KregionPAH_Count>
0

> <Molecular_Weight>
243.38556

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6219
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -5.7658   -1.7188    0.0000 C   0  0  0
   -4.7215   -2.3100    0.0000 C   0  0  0
   -4.7117   -3.5099    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  3
    0.4558    0.6928    0.0000 C   0  0  3
   -0.5755    1.3064    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  3
    3.0128   -0.5061    0.0000 C   0  0  0
    4.3433    1.4389    0.0000 C   0  0  0
    4.3666    2.6386    0.0000 O   0  0  0
    5.3709    0.8191    0.0000 O   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  3
   -2.1332    0.6928    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  9  8  1
  9 10  1
 10 11  1
 10 12  1
 12 13  1
 13 14  1
 15 14  1
  9 15  1
 15 16  1
 15 17  1
 17 18  2
 17 19  1
 10 20  1
 20  6  1
 20 21  1
 21 22  1
  4 22  1
M  END
> <Name>
Molecule6219

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6306

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4268

> <KregionPAH_Count>
0

> <Molecular_Weight>
302.451

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
6

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6220
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
   -5.3945    1.2000    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  2 19  1
  6 19  1
 18 20  1
  8 20  1
 20 21  2
 11 21  1
 15 21  1
M  END
> <Name>
Molecule6220

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6307

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
863

> <KregionPAH_Count>
1

> <Molecular_Weight>
266.33585

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6221
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
M  END
> <Name>
Molecule6221

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
1

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6308

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
862

> <KregionPAH_Count>
0

> <Molecular_Weight>
211.26242

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6222
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  6  8  1
  8  9  2
  2  9  1
  9 10  1
  8 11  1
 11 12  2
 11 13  1
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule6222

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6309

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1554

> <KregionPAH_Count>
0

> <Molecular_Weight>
181.19184

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6223
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    4.9336   -3.1588    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
  7 13  1
M  END
> <Name>
Molecule6223

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6310

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3538

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.64944

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6228
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 Cl  0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    2.3548    0.7651    0.0000 Cl  0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -1.4454    1.5717    0.0000 Cl  0  0  0
   -2.0933   -0.4218    0.0000 Cl  0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  5  7  1
  7  8  1
  7  9  1
  7 10  1
  2 10  1
 10 11  2
M  END
> <Name>
Molecule6228

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6315

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3663

> <KregionPAH_Count>
0

> <Molecular_Weight>
233.8643

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
9

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6230
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
  7 16  1
 16 17  2
  4 17  1
M  END
> <Name>
Molecule6230

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6317

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
735

> <KregionPAH_Count>
0

> <Molecular_Weight>
223.31288

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6232
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.8969    0.4545    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  3
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    6.2387   -0.8917    0.0000 O   0  0  0
    5.2024   -2.6932    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
 10 11  1
  2 12  1
 12 13  2
 12 14  1
M  END
> <Name>
Molecule6232

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6319

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2654

> <KregionPAH_Count>
0

> <Molecular_Weight>
214.64554

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6234
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 S   0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0
   -3.6383    2.0999    0.0000 O   0  0  0
   -2.5998    3.0012    0.0000 N   0  0  0
   -3.8995    3.7516    0.0000 C   0  0  0
   -4.9385    3.1513    0.0000 O   0  0  0
   -3.9005    5.2525    0.0000 N   0  0  0
   -5.2002    6.0029    0.0000 C   0  0  0
   -5.2034    7.5029    0.0000 C   0  0  0
   -6.5039    8.2502    0.0000 C   0  0  0
   -7.8014    7.4976    0.0000 C   0  0  0
   -7.7984    5.9976    0.0000 C   0  0  0
   -6.4978    5.2502    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 10 12  2
 10 13  1
 13 14  1
 14 15  2
 14 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 17 22  1
M  END
> <Name>
Molecule6234

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6321

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3834

> <KregionPAH_Count>
0

> <Molecular_Weight>
324.39529

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6235
  MOLSOFT 08121118112D

 24 29  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  5  0
    2.6003   -1.4977    0.0000 N   0  3  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  3
   -3.8944    2.2453    0.0000 O   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  3
   -3.8971   -0.7500    0.0000 C   0  0  0
   -5.1962   -1.5000    0.0000 C   0  0  0
   -5.1961   -3.0000    0.0000 C   0  0  0
   -3.8971   -3.7500    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
   -1.2990   -5.2500    0.0000 C   0  0  0
    0.0000   -6.0000    0.0000 C   0  0  0
    1.2991   -5.2500    0.0000 C   0  0  0
    1.2991   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  8  7  1
  8  9  1
 10  9  1
  8 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 16 21  1
 21 22  2
  4 22  1
 22 23  1
  7 23  1
 23 24  2
 11 24  1
 15 24  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule6235

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6322

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1468

> <KregionPAH_Count>
0

> <Molecular_Weight>
313.30623

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
3

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6236
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    1.3497    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  6  8  1
  8  9  3
M  END
> <Name>
Molecule6236

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6323

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2608

> <KregionPAH_Count>
0

> <Molecular_Weight>
125.12527

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6237
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -3.6177    5.8599    0.0000 O   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 N   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -3.9086   -1.5029    0.0000 C   0  0  0
   -4.0476   -2.9835    0.0000 C   0  0  0
   -5.5150   -3.2942    0.0000 C   0  0  0
   -6.2640   -1.9946    0.0000 C   0  0  0
   -5.2594   -0.8807    0.0000 S   0  0  0
   -7.7536   -1.8337    0.0000 N   0  3  0
   -8.2392   -0.7364    0.0000 O   0  0  0
   -8.4614   -2.8027    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  5 14  1
  9 14  1
  7 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 15 19  1
 18 20  1
 20 21  2
 20 22  1
M  CHG  2  20   1  22  -1
M  END
> <Name>
Molecule6237

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6324

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3618

> <KregionPAH_Count>
0

> <Molecular_Weight>
316.33507

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6238
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 N   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8003    1.4887    0.0000 C   0  0  0
   -9.0994    0.7387    0.0000 C   0  0  0
  -10.3984    1.4886    0.0000 C   0  0  0
  -10.3985    2.9886    0.0000 C   0  0  0
   -9.0995    3.7387    0.0000 C   0  0  0
   -7.8004    2.9887    0.0000 C   0  0  0
  -11.6967    3.7417    0.0000 N   0  3  0
  -11.6950    4.9417    0.0000 O   0  0  0
  -12.7370    3.1435    0.0000 O   0  5  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 13 16  1
 16 17  2
 16 18  1
  5 19  1
 19 20  2
  2 20  1
M  CHG  2  16   1  18  -1
M  END
> <Name>
Molecule6238

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6325

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2547

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.28656

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
1

$$$$
Molecule6239
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    1.5000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    1.3497    0.0000 C   0  0  0
    6.5000   -0.4500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  2
  6  7  1
  7  8  1
  7  9  1
M  END
> <Name>
Molecule6239

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6326

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
244

> <KregionPAH_Count>
0

> <Molecular_Weight>
126.19946

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6240
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -8.8378    3.5932    0.0000 Cl  0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
  5 15  1
 15 16  2
  2 16  1
M  END
> <Name>
Molecule6240

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6327

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1052

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.70478

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6241
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -1.2907    2.9981    0.0000 N   0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0
   -2.5835    5.2544    0.0000 C   0  0  0
   -3.8807    6.0076    0.0000 C   0  0  0
   -5.1815    5.2608    0.0000 C   0  0  0
   -5.1852    3.7608    0.0000 C   0  0  0
   -3.8880    3.0076    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  1  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  8 17  1
 12 17  1
M  END
> <Name>
Molecule6241

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6328

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1868

> <KregionPAH_Count>
0

> <Molecular_Weight>
219.28112

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6243
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -2.5870    3.7544    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  3
   -3.3239    6.4673    0.0000 C   0  0  0
   -1.8239    6.4583    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  3 12  1
  7 12  1
 13  1  1
 13 14  1
 14 15  1
 13 15  1
M  END
> <Name>
Molecule6243

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6330

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
962

> <KregionPAH_Count>
0

> <Molecular_Weight>
200.23318

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6245
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -0.3446   -2.7838    0.0000 O   0  0  0
    0.0186   -1.6401    0.0000 C   0  0  0
   -0.8574   -0.4287    0.0000 N   0  0  0
    0.0186    0.7828    0.0000 C   0  0  0
    1.3979    1.3979    0.0000 C   0  0  0
    1.5656    2.8889    0.0000 C   0  0  0
    0.3168    3.8022    0.0000 C   0  0  0
   -1.0251    3.1871    0.0000 C   0  0  0
   -1.1742    1.6588    0.0000 C   0  0  0
    1.4351    0.3168    0.0000 C   0  0  0
    2.4072    1.0204    0.0000 O   0  0  0
    1.4351   -1.1556    0.0000 N   0  0  0
    2.6555   -2.0253    0.0000 C   0  0  0
    2.5134   -3.5194    0.0000 C   0  0  0
    3.7357   -4.3903    0.0000 N   0  0  0
    4.2868   -5.7007    0.0000 C   0  0  0
    5.1546   -4.4772    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  4  9  1
  4 10  1
 10 11  2
 10 12  1
  2 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 15 17  1
M  END
> <Name>
Molecule6245

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6332

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
345

> <KregionPAH_Count>
0

> <Molecular_Weight>
237.29816

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6247
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Cl  0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
M  END
> <Name>
Molecule6247

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6334

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1412

> <KregionPAH_Count>
0

> <Molecular_Weight>
110.53947

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6248
  MOLSOFT 08121118112D

 30 32  0  0  0  0  0  0  0  0999 V2000
   -3.4903    6.0266    0.0000 C   0  0  0
   -3.4918    4.8266    0.0000 C   0  0  0
   -4.5320    4.2283    0.0000 C   0  0  0
   -2.1936    4.0737    0.0000 C   0  0  0
   -2.1955    2.5729    0.0000 C   0  0  0
   -3.2357    1.9746    0.0000 O   0  0  0
   -0.8972    1.8200    0.0000 O   0  0  0
   -0.8991    0.3168    0.0000 C   0  0  3
   -1.9610   -0.3168    0.0000 O   0  0  0
   -1.9610   -1.8069    0.0000 C   0  0  0
   -0.8991   -2.4662    0.0000 C   0  0  0
   -0.8973   -3.9688    0.0000 C   0  0  0
   -2.1957   -4.7217    0.0000 O   0  0  0
   -2.1938   -6.2225    0.0000 C   0  0  0
   -3.2319   -6.8245    0.0000 O   0  0  0
   -1.1537   -6.8209    0.0000 C   0  0  0
    0.1541   -1.8069    0.0000 C   0  0  0
    2.2778   -1.8069    0.0000 C   0  0  0
    2.2778   -0.3168    0.0000 C   0  0  3
    3.5462    0.4880    0.0000 O   0  0  0
    4.8773   -0.2053    0.0000 C   0  0  0
    4.9290   -1.4041    0.0000 O   0  0  0
    6.1438    0.6001    0.0000 C   0  0  0
    7.4749   -0.0932    0.0000 C   0  0  0
    8.4875    0.5507    0.0000 C   0  0  0
    7.5266   -1.2921    0.0000 C   0  0  0
    1.2074    0.3168    0.0000 C   0  0  3
    2.2179    1.5071    0.0000 C   0  0  0
    0.0000    1.5071    0.0000 O   0  0  0
    0.1541   -0.3168    0.0000 C   0  0  3
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  5  7  1
  8  7  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 14 16  1
 11 17  1
 17 18  2
 19 18  1
 19 20  1
 20 21  1
 21 22  2
 21 23  1
 23 24  1
 24 25  1
 24 26  1
 19 27  1
 27 28  1
 28 29  1
 27 29  1
 27 30  1
  8 30  1
 30 17  1
M  END
> <Name>
Molecule6248

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6335

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1088

> <KregionPAH_Count>
0

> <Molecular_Weight>
422.46879

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6249
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  1
  9 11  2
  4 11  1
 11 12  1
M  END
> <Name>
Molecule6249

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6336

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2266

> <KregionPAH_Count>
0

> <Molecular_Weight>
223.4837

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6252
  MOLSOFT 08121118112D

 16 19  0  0  0  0  0  0  0  0999 V2000
    3.0570    0.6403    0.0000 C   0  0  0
    2.1895    1.8383    0.0000 C   0  0  0
    0.7849    1.3839    0.0000 C   0  0  0
   -0.4751    2.1275    0.0000 C   0  0  0
   -1.7557    1.3839    0.0000 C   0  0  0
   -3.0570    2.1275    0.0000 C   0  0  0
   -4.3376    1.3839    0.0000 C   0  0  0
   -4.3376    0.0000    0.0000 C   0  0  0
   -3.0570   -0.8262    0.0000 C   0  0  0
   -1.7557    0.0000    0.0000 C   0  0  0
   -0.4751   -0.8262    0.0000 C   0  0  0
   -0.4338   -2.3134    0.0000 C   0  0  0
    0.8262   -3.0570    0.0000 C   0  0  0
    2.4993   -1.9623    0.0000 C   0  0  0
    2.1895   -0.5370    0.0000 C   0  0  0
    0.8056    0.0000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
  1 15  1
 15 16  2
  3 16  1
 11 16  1
M  END
> <Name>
Molecule6252

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6339

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2686

> <KregionPAH_Count>
0

> <Molecular_Weight>
202.2506

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6254
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    0.3014   -6.6857    0.0000 C   0  0  0
   -0.7426   -6.0940    0.0000 O   0  0  0
   -0.7554   -4.5938    0.0000 C   0  0  0
   -2.0621   -3.8179    0.0000 C   0  0  0
   -2.0621   -2.3275    0.0000 C   0  0  0
   -0.7554   -1.5721    0.0000 C   0  0  0
    0.5308   -2.3275    0.0000 C   0  0  0
    0.5308   -3.8179    0.0000 C   0  0  0
    1.8375   -1.5721    0.0000 C   0  0  0
    2.8769   -2.1718    0.0000 O   0  0  0
    1.8375    0.0000    0.0000 C   0  0  0
    3.1442    0.6533    0.0000 N   0  0  0
    3.1442    2.1642    0.0000 C   0  0  0
    1.8375    2.9400    0.0000 C   0  0  0
    0.5308    2.1642    0.0000 C   0  0  0
   -0.7554    2.9400    0.0000 C   0  0  0
   -2.0621    2.1642    0.0000 C   0  0  0
   -3.5117    2.6133    0.0000 O   0  0  0
   -4.3079    1.4700    0.0000 C   0  0  0
   -3.5117    0.2042    0.0000 O   0  0  0
   -2.0621    0.6533    0.0000 C   0  0  0
   -0.7554    0.0000    0.0000 C   0  0  0
    0.5308    0.6533    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  7  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 17 21  2
 21 22  1
  6 22  1
 22 23  2
 11 23  1
 15 23  1
M  END
> <Name>
Molecule6254

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6341

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1042

> <KregionPAH_Count>
0

> <Molecular_Weight>
305.28424

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6256
  MOLSOFT 08121118112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.7325   -7.9222    0.0000 C   0  0  0
    1.2322   -6.8312    0.0000 C   0  0  0
    0.3638   -5.6071    0.0000 N   0  0  0
   -1.1307   -5.7446    0.0000 C   0  0  0
   -1.8240   -4.7651    0.0000 C   0  0  0
    0.9888   -4.2426    0.0000 C   0  0  0
    0.1203   -3.0186    0.0000 C   0  0  0
    0.7442   -1.6517    0.0000 N   0  0  0
    2.2325   -1.4158    0.0000 C   0  0  0
    2.9416   -2.3838    0.0000 O   0  0  0
    2.9404    0.0000    0.0000 C   0  0  0
    2.2507    1.3976    0.0000 N   0  0  0
    0.7805    1.6880    0.0000 C   0  0  0
    0.2833    3.1040    0.0000 C   0  0  0
    1.2700    4.2341    0.0000 C   0  0  0
    0.7844    5.6533    0.0000 C   0  0  0
   -0.6875    5.9424    0.0000 C   0  0  0
   -1.6738    4.8122    0.0000 C   0  0  0
   -1.1882    3.3930    0.0000 C   0  0  0
   -1.9772    2.4889    0.0000 F   0  0  0
    0.0000    0.7623    0.0000 C   0  0  0
   -1.4884    1.5247    0.0000 C   0  0  0
   -2.8315    0.7623    0.0000 C   0  0  0
   -3.8685    1.3662    0.0000 Cl  0  0  0
   -2.8315   -0.7623    0.0000 C   0  0  0
   -1.4884   -1.5247    0.0000 C   0  0  0
    0.0000   -0.7623    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 19 20  1
 13 21  1
 21 22  2
 22 23  1
 23 24  1
 23 25  2
 25 26  1
 26 27  2
  8 27  1
 21 27  1
M  END
> <Name>
Molecule6256

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
232

> <BrambillaMarketedDrug>
1

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6343

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
387.87822

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6258
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 F   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -6.2395    3.5946    0.0000 N   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -6.2352    0.8946    0.0000 F   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  5  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  1
 14 16  2
  9 16  1
M  END
> <Name>
Molecule6258

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6345

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2515

> <KregionPAH_Count>
0

> <Molecular_Weight>
220.218

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6259
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  0
   -2.6109   -7.4996    0.0000 C   0  0  0
   -3.9099   -8.2497    0.0000 C   0  0  0
   -3.9099   -9.7497    0.0000 C   0  0  0
   -2.6109  -10.4997    0.0000 C   0  0  0
   -1.3119   -9.7497    0.0000 C   0  0  0
   -1.3118   -8.2497    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
M  END
> <Name>
Molecule6259

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6346

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
318

> <KregionPAH_Count>
0

> <Molecular_Weight>
241.2851

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6260
  MOLSOFT 08121118112D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -2.5978    2.7002    0.0000 N   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -5.1981    1.4978    0.0000 O   0  0  0
   -6.4967    0.7456    0.0000 C   0  0  0
   -7.7984    1.4910    0.0000 C   0  0  0
   -9.0949    0.7365    0.0000 C   0  0  0
   -9.0897   -0.7635    0.0000 C   0  0  0
   -7.7881   -1.5090    0.0000 C   0  0  0
   -6.4916   -0.7545    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  3 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  1
 15 16  2
 15 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
 22 23  1
 23 24  2
 23 25  1
  2 25  1
 14 25  2
M  END
> <Name>
Molecule6260

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6347

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3570

> <KregionPAH_Count>
0

> <Molecular_Weight>
331.32151

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6261
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.5563    9.4552    0.0000 C   0  0  0
   -2.5634    8.2553    0.0000 C   0  0  0
   -1.2688    7.4976    0.0000 C   0  0  0
   -1.2777    5.9976    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -3.8757    6.0130    0.0000 C   0  0  0
   -4.9185    5.4192    0.0000 C   0  0  0
   -3.8669    7.5130    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  8 18  1
 13 18  1
  5 19  1
 19 20  1
 19 21  2
  2 21  1
M  END
> <Name>
Molecule6261

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6348

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
401

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.33243

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6262
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
   -1.7780   -5.3267    0.0000 O   0  0  0
   -2.8131   -4.7196    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  4  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  3 20  1
 20 21  1
 10 21  1
 21 22  2
 13 22  1
 17 22  1
M  END
> <Name>
Molecule6262

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6349

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
544

> <KregionPAH_Count>
0

> <Molecular_Weight>
282.33526

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6263
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
    1.4975   -3.0485    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  3
   -6.0802   -1.6113    0.0000 O   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  3
   -3.7393   -3.0483    0.0000 O   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  2
 15 14  1
 15 16  1
 15 17  1
 17 18  1
 17 19  1
 12 19  2
 19 20  1
 20 21  2
  2 21  1
 10 21  1
M  END
> <Name>
Molecule6263

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6350

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3891

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.32914

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6264
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 N   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    4.9360   -1.3500    0.0000 Cl  0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -4.9360   -1.3500    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
  6 12  1
 12 13  1
 13 14  2
  4 14  1
 14 15  1
 15 16  2
  2 16  1
 16 17  1
M  END
> <Name>
Molecule6264

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6351

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2568

> <KregionPAH_Count>
0

> <Molecular_Weight>
244.67966

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6266
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -0.9991    2.7132    0.0000 N   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.0907   -2.3426    0.0000 Cl  0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 S   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  7  9  2
  9 10  1
 10 11  1
  2 11  1
  6 11  2
M  END
> <Name>
Molecule6266

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6353

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
611

> <KregionPAH_Count>
0

> <Molecular_Weight>
184.646

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6267
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -3.9067    3.0027    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -5.2049    3.7560    0.0000 C   0  0  3
   -5.8756    5.0094    0.0000 C   0  0  0
   -6.6257    3.7104    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  6 11  1
 11 12  2
  3 12  1
 13  1  1
 13 14  1
 14 15  1
 13 15  1
M  END
> <Name>
Molecule6267

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6354

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
860

> <KregionPAH_Count>
0

> <Molecular_Weight>
200.23318

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6269
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -4.7428   -1.1993    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    4.7737   -1.2093    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 10 12  2
 12 13  1
 13 14  2
  5 14  1
  8 14  1
  6 15  2
  2 15  1
M  END
> <Name>
Molecule6269

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6356

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
330

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.27165

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6270
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
M  END
> <Name>
Molecule6270

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6357

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2724

> <KregionPAH_Count>
0

> <Molecular_Weight>
136.14792

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6272
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.6003   -1.4978    0.0000 C   0  0  0
   -3.6387   -0.8963    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  6  9  2
  2  9  1
  9 10  1
M  END
> <Name>
Molecule6272

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6359

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1456

> <KregionPAH_Count>
0

> <Molecular_Weight>
175.01206

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6273
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -4.9395    1.3433    0.0000 O   0  0  0
   -3.8969   -0.4545    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
  9 11  1
  7 12  1
 12 13  2
  4 13  1
M  END
> <Name>
Molecule6273

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6360

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3851

> <KregionPAH_Count>
0

> <Molecular_Weight>
180.20378

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6274
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 C   0  0  0
   -2.5956    2.7031    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  5  8  1
  8  9  2
  2  9  1
  8 10  1
 10 11  2
 10 12  1
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule6274

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6361

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3882

> <KregionPAH_Count>
0

> <Molecular_Weight>
168.15002

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6277
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -4.1271    1.7806    0.0000 O   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
    3.0102    3.7799    0.0000 N   0  3  0
    4.1792    4.0510    0.0000 O   0  0  0
    2.1912    4.6569    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 15 16  1
  5 16  1
 16 17  2
  8 17  1
 12 17  1
 11 18  1
 18 19  2
 18 20  1
M  CHG  2  18   1  20  -1
M  END
> <Name>
Molecule6277

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6364

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1281

> <KregionPAH_Count>
1

> <Molecular_Weight>
263.24755

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6280
  MOLSOFT 08121118112D

 26 31  0  0  0  0  0  0  0  0999 V2000
    3.6025   -2.3525    0.0000 O   0  0  0
    3.0179   -1.3045    0.0000 C   0  0  0
    3.7773    0.0000    0.0000 C   0  0  0
    5.2765    0.0000    0.0000 C   0  0  0
    5.9774    1.2656    0.0000 C   0  0  0
    5.2181    2.6285    0.0000 C   0  0  0
    3.7189    2.5701    0.0000 C   0  0  0
    2.9790    1.2851    0.0000 C   0  0  0
    1.5187    1.2656    0.0000 C   0  0  0
    0.7593    2.5701    0.0000 C   0  0  0
   -0.7399    2.5701    0.0000 C   0  0  0
   -1.4992    1.2656    0.0000 C   0  0  0
   -2.9985    1.2851    0.0000 C   0  0  0
   -3.5829    2.3331    0.0000 O   0  0  0
   -3.7578    0.0195    0.0000 C   0  0  0
   -5.2570    0.0195    0.0000 C   0  0  0
   -5.9969   -1.2656    0.0000 C   0  0  0
   -5.2570   -2.6090    0.0000 C   0  0  0
   -3.7383   -2.6090    0.0000 C   0  0  0
   -2.9985   -1.3045    0.0000 C   0  0  0
   -1.4992   -1.2656    0.0000 C   0  0  0
   -0.7788   -2.5896    0.0000 C   0  0  0
    0.7593   -2.5896    0.0000 C   0  0  0
    1.5187   -1.2656    0.0000 C   0  0  0
    0.7593    0.0000    0.0000 C   0  0  0
   -0.7399    0.0000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 13 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
 20 21  1
 21 22  2
 22 23  1
 23 24  2
  2 24  1
 24 25  1
  9 25  1
 25 26  2
 12 26  1
 21 26  1
M  END
> <Name>
Molecule6280

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6367

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2377

> <KregionPAH_Count>
0

> <Molecular_Weight>
332.35087

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6282
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -2.5030   -2.5190    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -2.5030    2.7388    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    5.0387    1.5727    0.0000 N   0  3  0
    6.0772    0.9715    0.0000 O   0  0  0
    5.0406    2.7727    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  1
  2 15  1
  7 15  2
 10 16  1
 16 17  2
 16 18  1
M  CHG  2  16   1  18  -1
M  END
> <Name>
Molecule6282

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6369

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3319

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.25728

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6285
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
  8 16  1
 16 17  2
  5 17  1
M  END
> <Name>
Molecule6285

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6372

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2738

> <KregionPAH_Count>
0

> <Molecular_Weight>
227.30158

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6286
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.8218   -2.1229    0.0000 O   0  5  0
    1.6281   -2.2462    0.0000 N   0  3  0
    1.1385   -3.3418    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 C   0  0  0
   -1.3040    3.5228    0.0000 N   0  0  0
   -1.3071    5.0236    0.0000 N   0  0  0
   -2.5206    5.8834    0.0000 C   0  0  0
   -2.0571    7.3100    0.0000 C   0  0  0
   -0.5571    7.3100    0.0000 C   0  0  0
   -0.0936    5.8834    0.0000 N   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  9 13  1
  6 14  2
 14 15  1
  4 15  2
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule6286

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6373

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2031

> <KregionPAH_Count>
0

> <Molecular_Weight>
206.15823

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6287
  MOLSOFT 08121118112D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -0.9306   -3.6996    0.0000 O   0  0  0
   -1.5300   -2.6600    0.0000 C   0  0  3
   -3.0800   -2.6600    0.0000 C   0  0  0
   -3.8500   -1.3300    0.0000 C   0  0  0
   -5.0500   -1.3300    0.0000 O   0  0  0
   -3.0800    0.0000    0.0000 C   0  0  0
   -3.8500    1.3300    0.0000 C   0  0  0
   -5.0500    1.3300    0.0000 O   0  0  0
   -3.0800    2.6600    0.0000 C   0  0  0
   -1.5300    2.6600    0.0000 C   0  0  0
   -0.7600    1.3300    0.0000 C   0  0  0
    0.7600    1.3300    0.0000 C   0  0  0
    1.5300    2.6600    0.0000 C   0  0  0
    3.0800    2.6600    0.0000 C   0  0  0
    3.8500    1.3300    0.0000 C   0  0  0
    5.0500    1.3300    0.0000 O   0  0  0
    3.0800    0.0000    0.0000 C   0  0  0
    3.8500   -1.3300    0.0000 C   0  0  0
    5.0500   -1.3300    0.0000 O   0  0  0
    3.0800   -2.6600    0.0000 C   0  0  0
    1.5300   -2.6600    0.0000 C   0  0  0
    0.7600   -1.3300    0.0000 C   0  0  3
    1.5300    0.0000    0.0000 C   0  0  0
   -0.7600   -1.3300    0.0000 C   0  0  3
   -0.1606   -2.3696    0.0000 O   0  0  0
   -1.5300    0.0000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  1
 18 19  2
 18 20  1
 20 21  1
 22 21  1
 22 23  1
 12 23  1
 17 23  2
 22 24  1
  2 24  1
 24 25  1
 24 26  1
  6 26  1
 11 26  2
M  END
> <Name>
Molecule6287

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6374

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1924

> <KregionPAH_Count>
0

> <Molecular_Weight>
352.33743

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6288
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -5.9626   -2.2555    0.0000 O   0  5  0
   -4.9189   -2.8477    0.0000 N   0  3  0
   -4.9102   -4.0477    0.0000 O   0  0  0
   -3.6300   -2.0900    0.0000 C   0  0  0
   -2.0400   -2.7400    0.0000 C   0  0  0
   -1.0100   -1.3600    0.0000 C   0  0  0
    0.4400   -1.1500    0.0000 C   0  0  0
    1.3700   -2.3400    0.0000 C   0  0  0
    2.8500   -2.1400    0.0000 C   0  0  0
    3.4200   -0.7500    0.0000 C   0  0  0
    4.9100   -0.5400    0.0000 C   0  0  0
    5.4900    0.8300    0.0000 C   0  0  0
    4.5400    2.0000    0.0000 C   0  0  0
    3.0600    1.8000    0.0000 C   0  0  0
    2.5000    0.4100    0.0000 C   0  0  0
    1.0100    0.2000    0.0000 C   0  0  0
    0.0800    1.3900    0.0000 C   0  0  0
   -1.3700    1.1800    0.0000 C   0  0  0
   -2.2900    2.3700    0.0000 C   0  0  0
   -3.7800    2.1600    0.0000 C   0  0  0
   -4.3400    0.7600    0.0000 C   0  0  0
   -3.4200   -0.3900    0.0000 C   0  0  0
   -1.9300   -0.1800    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
  7 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
  4 22  1
 22 23  2
  6 23  1
 18 23  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule6288

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6375

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1320

> <KregionPAH_Count>
0

> <Molecular_Weight>
297.30683

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6289
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  1
 10 12  2
  5 12  1
M  END
> <Name>
Molecule6289

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6376

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3811

> <KregionPAH_Count>
0

> <Molecular_Weight>
168.14672

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6293
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -6.2586    0.1953    0.0000 O   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  3
   -4.4900   -1.3800    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
    2.1588   -3.6463    0.0000 N   0  3  0
    1.4116   -4.5853    0.0000 O   0  0  0
    3.3455   -3.8242    0.0000 O   0  5  0
   -4.1100    1.2500    0.0000 C   0  0  3
   -4.5563    2.3639    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 10 15  1
 15 16  2
 16 17  1
 17 18  2
  5 18  1
  9 18  1
 16 19  1
 19 20  2
 19 21  1
 22  6  1
  2 22  1
 22 23  1
M  CHG  2  19   1  21  -1
M  END
> <Name>
Molecule6293

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6380

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2412

> <KregionPAH_Count>
0

> <Molecular_Weight>
307.30012

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6298
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.3426    0.1449    0.0000 C   0  0  0
    2.0465   -0.3152    0.0000 C   0  0  0
    2.9852    0.1590    0.0000 O   0  0  0
    3.8656   -0.4164    0.0000 C   0  0  0
    3.8189   -1.2560    0.0000 O   0  0  0
    4.8043    0.0578    0.0000 C   0  0  0
    5.6847   -0.5176    0.0000 N   0  0  0
    6.6234   -0.0435    0.0000 C   0  0  0
    6.6701    0.7961    0.0000 O   0  0  0
    7.5037   -0.6188    0.0000 C   0  0  0
    8.4425   -0.1447    0.0000 N   0  3  0
    9.1931    0.2344    0.0000 N   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  2
M  CHG  2  11   1  12  -1
M  END
> <Name>
Molecule6298

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6385

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2383

> <KregionPAH_Count>
0

> <Molecular_Weight>
171.15395

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
1

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6299
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -4.4670   -2.1497    0.0000 N   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  5 14  1
  9 14  1
  6 15  2
  2 15  1
M  END
> <Name>
Molecule6299

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6386

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1054

> <KregionPAH_Count>
1

> <Molecular_Weight>
193.24384

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6303
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.2394    0.5997    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  6  8  1
M  END
> <Name>
Molecule6303

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6390

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
504

> <KregionPAH_Count>
0

> <Molecular_Weight>
117.14634

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6304
  MOLSOFT 08121118112D

  6  6  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 S   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  2  6  1
M  END
> <Name>
Molecule6304

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6391

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1860

> <KregionPAH_Count>
0

> <Molecular_Weight>
98.16614

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6306
  MOLSOFT 08121118112D

  2  1  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
  1  2  1
M  END
> <Name>
Molecule6306

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6393

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3118

> <KregionPAH_Count>
0

> <Molecular_Weight>
32.04186

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6307
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988   -1.5004    0.0000 C   0  0  0
   -3.6384   -0.9011    0.0000 F   0  0  0
   -2.5984   -2.7004    0.0000 F   0  0  0
   -3.6377   -2.1009    0.0000 F   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
  7  9  1
  9 10  1
  9 11  1
  9 12  1
M  END
> <Name>
Molecule6307

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6394

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4239

> <KregionPAH_Count>
0

> <Molecular_Weight>
195.5695

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6309
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -3.8969   -0.4545    0.0000 O   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.2387    0.8917    0.0000 Br  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  1
  5 11  1
 11 12  2
  2 12  1
M  END
> <Name>
Molecule6309

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6396

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1641

> <KregionPAH_Count>
0

> <Molecular_Weight>
228.08579

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6310
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.6729   -8.5142    0.0000 C   0  0  0
    2.1626   -7.4186    0.0000 C   0  0  0
    3.3562   -7.2953    0.0000 C   0  0  0
    1.2830   -6.2026    0.0000 N   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    3.0890   -4.7091    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 N   0  3  0
   -1.0432    3.3727    0.0000 O   0  0  0
    1.0350    3.3761    0.0000 O   0  5  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
  9 13  2
 11 14  1
 14 15  2
 14 16  1
M  CHG  2  14   1  16  -1
M  END
> <Name>
Molecule6310

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6397

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2632

> <KregionPAH_Count>
0

> <Molecular_Weight>
224.21328

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6311
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -5.2024    2.6932    0.0000 O   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  3
   -6.4969   -0.4591    0.0000 C   0  0  0
   -7.5395    1.3388    0.0000 Br  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 O   0  0  0
   -1.0432   -3.5994    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 11  9  1
 11 12  1
 11 13  1
  6 14  1
 14 15  2
  3 15  1
 15 16  1
 16 17  1
M  END
> <Name>
Molecule6311

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6398

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1181

> <KregionPAH_Count>
0

> <Molecular_Weight>
302.16434

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6312
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
    5.6412   -1.4915    0.0000 O   0  0  0
    4.9100   -0.5400    0.0000 C   0  0  0
    5.4900    0.8300    0.0000 C   0  0  0
    4.5400    2.0000    0.0000 C   0  0  0
    3.0600    1.8000    0.0000 C   0  0  0
    2.5000    0.4100    0.0000 C   0  0  0
    3.4200   -0.7500    0.0000 C   0  0  0
    2.8500   -2.1400    0.0000 C   0  0  0
    1.3700   -2.3400    0.0000 C   0  0  0
    0.4400   -1.1500    0.0000 C   0  0  0
   -1.0100   -1.3600    0.0000 C   0  0  0
   -2.0400   -2.7400    0.0000 C   0  0  0
   -3.6300   -2.0900    0.0000 C   0  0  0
   -3.4200   -0.3900    0.0000 C   0  0  0
   -4.3400    0.7600    0.0000 C   0  0  0
   -3.7800    2.1600    0.0000 C   0  0  0
   -2.2900    2.3700    0.0000 C   0  0  0
   -1.3700    1.1800    0.0000 C   0  0  0
    0.0800    1.3900    0.0000 C   0  0  0
    1.0100    0.2000    0.0000 C   0  0  0
   -1.9300   -0.1800    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  1
 19 20  2
  6 20  1
 10 20  1
 18 21  2
 11 21  1
 14 21  1
M  END
> <Name>
Molecule6312

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6399

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
565

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.30867

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6313
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -4.9082    8.1170    0.0000 C   0  0  0
   -3.8717    7.5123    0.0000 C   0  0  0
   -3.8775    6.0115    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 N   0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.5395    5.8509    0.0000 C   0  0  0
   -2.8300    8.1079    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  7 16  1
 11 16  1
  4 17  1
  2 18  1
M  END
> <Name>
Molecule6313

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6401

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2260

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.30363

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6314
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 S   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 Cl  0  0  0
    3.9031    2.2508    0.0000 C   0  0  0
    4.9431    2.8494    0.0000 O   0  0  0
    2.8649    2.8526    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
  5 11  1
 11 12  2
 11 13  1
M  END
> <Name>
Molecule6314

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6402

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3382

> <KregionPAH_Count>
0

> <Molecular_Weight>
225.69308

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6315
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -5.4191    2.5396    0.0000 O   0  5  0
   -4.2466    2.7949    0.0000 N   0  3  0
   -3.8818    3.9381    0.0000 O   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  0
   -3.6811    0.3133    0.0000 C   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    1.1095   -0.5221    0.0000 C   0  0  0
    5.0302   -0.0701    0.0000 N   0  3  0
    5.8374    0.8178    0.0000 O   0  0  0
    5.3959   -1.2130    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
  7 18  1
 18 19  2
 10 19  1
 14 19  1
 13 20  1
 20 21  2
 20 22  1
M  CHG  4   1  -1   2   1  20   1  22  -1
M  END
> <Name>
Molecule6315

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6403

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2744

> <KregionPAH_Count>
0

> <Molecular_Weight>
292.24571

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule6316
  MOLSOFT 08121118112D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.7998    0.0000    0.0000 C   0  0  0
   22.0998    0.7500    0.0000 C   0  0  0
   23.1393    0.1503    0.0000 O   0  0  0
   22.0998    1.9500    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  2
 18 20  1
M  END
> <Name>
Molecule6316

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6404

> <Kazius>
1

> <KaziusExpAmes>
0
0

> <KaziusIndex>
2204
3508

> <KregionPAH_Count>
0

> <Molecular_Weight>
284.47724

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6318
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.1385   -3.3418    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  3  7  2
M  END
> <Name>
Molecule6318

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6406

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3667

> <KregionPAH_Count>
0

> <Molecular_Weight>
96.12712

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6321
  MOLSOFT 08121118112D

 28 32  0  0  0  0  0  0  0  0999 V2000
   -3.8873    7.5036    0.0000 N   0  0  0
   -3.8958    6.0028    0.0000 C   0  0  0
   -5.1976    5.2575    0.0000 C   0  0  0
   -5.2030    3.7575    0.0000 C   0  0  0
   -3.9067    3.0027    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6050    3.7481    0.0000 C   0  0  0
   -2.5995    5.2481    0.0000 C   0  0  0
   -2.5838    8.2475    0.0000 C   0  0  0
   -2.5728    9.7450    0.0000 C   0  0  0
   -1.2520   10.4828    0.0000 C   0  0  0
    0.0382    9.7236    0.0000 C   0  0  0
    1.3407   10.4616    0.0000 C   0  0  0
    2.6310    9.7024    0.0000 C   0  0  0
    2.6188    8.2052    0.0000 C   0  0  0
    1.3162    7.4672    0.0000 C   0  0  0
    0.0260    8.2264    0.0000 C   0  0  0
   -1.2765    7.4884    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 10 15  1
 15 16  2
  7 16  1
  5 17  1
 17 18  2
  2 18  1
  1 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 22 27  1
 27 28  2
 19 28  1
M  END
> <Name>
Molecule6321

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6409

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
836

> <KregionPAH_Count>
0

> <Molecular_Weight>
360.4504

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6325
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 Br  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    3.6375   -0.9049    0.0000 Br  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
M  END
> <Name>
Molecule6325

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6413

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
949

> <KregionPAH_Count>
0

> <Molecular_Weight>
263.95712

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6327
  MOLSOFT 08121118112D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0031   -3.0008    0.0000 N   0  3  0
    1.0432   -3.5993    0.0000 O   0  0  0
   -1.0351   -3.6026    0.0000 O   0  5  0
   -2.5988   -1.5004    0.0000 C   0  0  0
   -3.6384   -0.9011    0.0000 C   0  0  0
   -2.5984   -2.7004    0.0000 C   0  0  0
   -3.6377   -2.1009    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
    2.5972    1.5031    0.0000 N   0  3  0
    2.5955    2.7031    0.0000 O   0  0  0
    3.6375    0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  2
  9 11  1
  7 12  1
 12 13  1
 12 14  1
 12 15  1
  6 16  1
 16 17  2
 16 18  1
  3 19  1
 19 20  2
 19 21  1
M  CHG  6   9   1  11  -1  16   1  18  -1  19   1  21  -1
M  END
> <Name>
Molecule6327

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6415

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3757

> <KregionPAH_Count>
0

> <Molecular_Weight>
297.26399

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
3

> <triazene_Count>
0

$$$$
Molecule6328
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  1
  5  7  2
  7  8  1
  7  9  1
  9 10  1
  9 11  2
  2 11  1
 11 12  1
M  END
> <Name>
Molecule6328

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6416

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2468

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.24743

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6329
  MOLSOFT 08121118112D

  5  5  0  0  0  0  0  0  0  0999 V2000
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 N   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  1  5  1
M  END
> <Name>
Molecule6329

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6417

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
359

> <KregionPAH_Count>
0

> <Molecular_Weight>
68.07726

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6331
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0024   -3.9168    0.0000 O   0  0  0
   -1.0542   -3.3479    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
   -1.0607    2.6698    0.0000 C   0  0  0
   -0.0066    3.2432    0.0000 O   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  4  9  1
  9 10  2
 10 11  1
 11 12  1
 10 13  1
 13 14  2
  3 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 13 22  1
 17 22  1
M  END
> <Name>
Molecule6331

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6419

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
529

> <KregionPAH_Count>
0

> <Molecular_Weight>
288.33984

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6332
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -3.6375   -0.9049    0.0000 O   0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0
   -3.6331   -3.6061    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  7  9  1
  9 10  2
  9 11  1
 11 12  1
M  END
> <Name>
Molecule6332

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6420

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
97

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.07056

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6335
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -6.4995    4.9432    0.0000 N   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 12 14  2
  8 14  1
  5 15  1
 15 16  2
  2 16  1
M  END
> <Name>
Molecule6335

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6423

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1420

> <KregionPAH_Count>
0

> <Molecular_Weight>
210.27436

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6336
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.6729   -8.5142    0.0000 C   0  0  0
    2.1626   -7.4186    0.0000 C   0  0  0
    3.3562   -7.2953    0.0000 C   0  0  0
    1.2830   -6.2026    0.0000 O   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    3.0890   -4.7091    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 N   0  3  0
   -1.0432    3.3727    0.0000 O   0  0  0
    1.0350    3.3761    0.0000 O   0  5  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
  9 13  2
 11 14  1
 14 15  2
 14 16  1
M  CHG  2  14   1  16  -1
M  END
> <Name>
Molecule6336

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6424

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1280

> <KregionPAH_Count>
0

> <Molecular_Weight>
225.19804

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6337
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6486   -1.3517    0.0000 O   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  2 13  1
  8 13  1
M  END
> <Name>
Molecule6337

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6425

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3915

> <KregionPAH_Count>
0

> <Molecular_Weight>
174.15284

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6338
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -1.3682    0.1092    0.0000 Cl  0  0  0
   -0.4107    0.8325    0.0000 C   0  0  0
    0.9718    0.2485    0.0000 C   0  0  0
    2.1694    1.1531    0.0000 C   0  0  0
    3.5459    0.5703    0.0000 N   0  3  0
    2.5789   -0.5703    0.0000 C   0  0  0
    3.7195    0.0000    0.0000 N   0  0  0
    3.7195    1.5374    0.0000 C   0  0  0
    4.8106    2.8516    0.0000 N   0  0  0
    6.1000    2.2565    0.0000 C   0  0  0
    6.1000    0.5703    0.0000 N   0  0  0
    5.1825   -0.5703    0.0000 C   0  0  0
    5.0089    0.0248    0.0000 C   0  0  0
    3.5459    2.2565    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
  7 12  1
 11 13  1
  5 13  1
  9 14  1
  5 14  1
M  CHG  1   5   1
M  END
> <Name>
Molecule6338

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6426

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4012

> <KregionPAH_Count>
0

> <Molecular_Weight>
215.70314

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6340
  MOLSOFT 08121118112D

 38 42  0  0  0  0  0  0  0  0999 V2000
    3.0163   -2.1439    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  3
    1.6100   -2.2500    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  3
    0.4500    0.5900    0.0000 C   0  0  3
    0.0000    2.0200    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  3
   -4.1100    1.2500    0.0000 C   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  3
   -4.4900   -1.3800    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  3
   -1.5465   -1.4850    0.0000 C   0  0  0
   -6.5574    0.2265    0.0000 O   0  0  0
   -7.4722   -0.9633    0.0000 C   0  0  0
   -7.0137   -2.0723    0.0000 O   0  0  0
   -8.9601   -0.7669    0.0000 C   0  0  0
   -9.8749   -1.9567    0.0000 C   0  0  0
  -11.3623   -1.7626    0.0000 C   0  0  0
  -12.2742   -2.9536    0.0000 C   0  0  0
  -11.6987   -4.3388    0.0000 C   0  0  0
  -10.2113   -4.5330    0.0000 C   0  0  0
   -9.2995   -3.3420    0.0000 C   0  0  0
  -12.6086   -5.5324    0.0000 N   0  0  0
  -12.0308   -6.9175    0.0000 C   0  0  0
  -12.9407   -8.1110    0.0000 C   0  0  0
  -12.4788   -9.2185    0.0000 Cl  0  0  0
  -14.0976   -5.3437    0.0000 C   0  0  0
  -15.0061   -6.5382    0.0000 C   0  0  0
  -16.1966   -6.3874    0.0000 Cl  0  0  0
    1.9900    0.3700    0.0000 C   0  0  3
    2.9600    1.5900    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    6.2601   -0.1538    0.0000 O   0  0  0
    4.1100   -1.2500    0.0000 N   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  1
  9  8  1
  9 10  1
 11 10  1
 11 12  1
 12 13  1
 14 13  1
  5 14  1
  9 14  1
 14 15  1
 11 16  1
 16 17  1
 17 18  2
 17 19  1
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 20 25  1
 23 26  1
 26 27  1
 27 28  1
 28 29  1
 26 30  1
 30 31  1
 31 32  1
  6 33  1
  2 33  1
 33 34  1
 34 35  1
 35 36  1
 36 37  2
 36 38  1
  2 38  1
M  END
> <Name>
Molecule6340

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6428

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4260

> <KregionPAH_Count>
0

> <Molecular_Weight>
563.59866

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
2

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6341
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.0907   -2.3426    0.0000 O   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  2 10  1
  5 10  1
M  END
> <Name>
Molecule6341

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6429

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4225

> <KregionPAH_Count>
0

> <Molecular_Weight>
135.1234

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6342
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Br  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Br  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Br  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Br  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  4  6  1
  6  7  1
  6  8  2
  8  9  1
  8 10  1
 10 11  1
 10 12  2
  3 12  1
 12 13  1
M  END
> <Name>
Molecule6342

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6430

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2562

> <KregionPAH_Count>
0

> <Molecular_Weight>
500.64529

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6346
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -2.5978    2.7002    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
 15 16  2
 15 17  1
  6 17  1
 17 18  2
  2 18  1
 18 19  1
M  END
> <Name>
Molecule6346

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6434

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3344

> <KregionPAH_Count>
0

> <Molecular_Weight>
254.2375

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6347
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -4.6150    8.1324    0.0000 C   0  0  0
   -3.5785    7.5278    0.0000 C   0  0  0
   -2.5368    8.1235    0.0000 C   0  0  0
   -3.5842    6.0270    0.0000 C   0  0  0
   -2.2878    5.2708    0.0000 C   0  0  0
   -1.2461    5.8665    0.0000 O   0  0  0
   -2.2935    3.7700    0.0000 O   0  0  0
   -0.9971    3.0138    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 O   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    3.3606   -2.8684    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  2
 14 17  2
 17 18  1
 18 19  2
  9 19  1
 13 19  1
M  END
> <Name>
Molecule6347

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6435

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3350

> <KregionPAH_Count>
0

> <Molecular_Weight>
260.28513

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6348
  MOLSOFT 08121118112D

 23 28  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    2.3383    1.3500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -3.5970    0.2893    0.0000 C   0  0  0
   -2.8470   -1.0098    0.0000 C   0  0  0
   -3.5955   -2.3080    0.0000 C   0  0  0
   -5.0955   -2.3080    0.0000 C   0  0  0
   -5.8456   -1.0089    0.0000 C   0  0  0
   -7.3456   -1.0090    0.0000 C   0  0  0
   -8.0956    0.2901    0.0000 C   0  0  0
   -7.3456    1.5891    0.0000 C   0  0  0
   -5.8456    1.5891    0.0000 C   0  0  0
   -5.0956    0.2901    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -1.3857   -2.1963    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
   -1.2990    0.7500    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 10 19  1
 14 19  1
 20 11  1
 20 21  1
 22 21  1
  2 22  1
 20 22  1
 20 23  1
  5 23  1
  9 23  2
M  END
> <Name>
Molecule6348

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6436

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
648

> <KregionPAH_Count>
0

> <Molecular_Weight>
302.32335

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6349
  MOLSOFT 08121118112D

 24 25  0  0  0  0  0  0  0  0999 V2000
  -10.1818   13.9172    0.0000 C   0  0  0
  -10.1753   12.7172    0.0000 C   0  0  0
   -8.8720   11.9729    0.0000 C   0  0  0
   -8.8640   10.4721    0.0000 C   0  0  0
   -7.5607    9.7279    0.0000 O   0  0  0
   -7.5527    8.2271    0.0000 C   0  0  0
   -6.2494    7.4828    0.0000 C   0  0  0
   -6.2413    5.9820    0.0000 O   0  0  0
   -4.9380    5.2378    0.0000 C   0  0  0
   -4.9300    3.7369    0.0000 C   0  0  0
   -3.6267    2.9927    0.0000 O   0  0  0
   -3.6187    1.4919    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 O   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.6187   -1.4919    0.0000 C   0  0  0
   -3.6267   -2.9927    0.0000 C   0  0  0
   -4.6688   -3.5878    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 15 19  2
 19 20  1
 20 21  2
 13 21  1
 21 22  1
 22 23  1
 23 24  1
M  END
> <Name>
Molecule6349

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6437

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3111

> <KregionPAH_Count>
0

> <Molecular_Weight>
338.4385

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6350
  MOLSOFT 08121118112D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 O   0  0  0
   -2.5951   -3.0039    0.0000 P   0  0  0
   -1.5548   -3.6021    0.0000 O   0  0  0
   -3.8933   -3.7570    0.0000 O   0  0  0
   -3.8912   -5.2578    0.0000 C   0  0  0
   -5.1876   -6.0124    0.0000 C   0  0  0
   -5.1824   -7.5124    0.0000 C   0  0  0
   -3.8808   -8.2579    0.0000 C   0  0  0
   -2.5843   -7.5034    0.0000 C   0  0  0
   -1.5430   -8.0998    0.0000 C   0  0  0
   -2.5895   -6.0034    0.0000 C   0  0  0
   -1.2704   -2.2385    0.0000 O   0  0  0
    0.0301   -2.9877    0.0000 C   0  0  0
    1.3300   -2.2392    0.0000 C   0  0  0
    2.6282   -2.9906    0.0000 C   0  0  0
    2.6266   -4.4906    0.0000 C   0  0  0
    1.3267   -5.2392    0.0000 C   0  0  0
    1.3254   -6.4392    0.0000 C   0  0  0
    0.0285   -4.4878    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 15 17  2
 11 17  1
  8 18  1
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  1
 23 25  2
 19 25  1
  6 26  2
  2 26  1
M  END
> <Name>
Molecule6350

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6438

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1551

> <KregionPAH_Count>
0

> <Molecular_Weight>
368.3628

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6351
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Cl  0  0  0
    2.6000   -1.5007    0.0000 C   0  0  0
    1.5611   -2.1014    0.0000 Cl  0  0  0
    2.6028    1.5300    0.0000 C   0  0  0
    3.6428    2.1286    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  1
  3  8  1
  8  9  1
M  END
> <Name>
Molecule6351

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6439

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
851

> <KregionPAH_Count>
0

> <Molecular_Weight>
209.92901

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6353
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
M  END
> <Name>
Molecule6353

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6441

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
211

> <KregionPAH_Count>
0

> <Molecular_Weight>
105.13718

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6355
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 P   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5903   -4.5339    0.0000 O   0  0  0
    1.5495   -5.1312    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 N   0  3  0
   -2.5956    2.7031    0.0000 O   0  0  0
   -3.6375    0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  3  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 12 14  2
  8 14  1
 11 15  1
 15 16  2
 15 17  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule6355

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6443

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
884

> <KregionPAH_Count>
0

> <Molecular_Weight>
261.16844

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6357
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  5  7  1
  7  8  1
  2  8  1
M  END
> <Name>
Molecule6357

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6445

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1239

> <KregionPAH_Count>
0

> <Molecular_Weight>
114.18876

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6358
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -3.3560    1.3452    0.0000 N   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 N   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
   -0.9971   -3.0138    0.0000 N   0  0  0
   -2.0337   -3.6184    0.0000 O   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  4  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
  7 11  1
 11 12  2
  2 12  1
M  END
> <Name>
Molecule6358

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6446

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
423

> <KregionPAH_Count>
0

> <Molecular_Weight>
166.14074

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6359
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -1.1105   -4.4061    0.0000 O   0  5  0
   -2.1451   -3.7981    0.0000 N   0  3  0
   -3.1887   -4.3905    0.0000 O   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 O   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    2.7896   -2.1497    0.0000 O   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  8 18  1
 13 18  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule6359

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6447

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
92

> <KregionPAH_Count>
0

> <Molecular_Weight>
241.19898

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6360
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
   -0.5026    0.1838    0.0000 Cl  0  0  0
    0.3700   -0.6400    0.0000 C   0  0  0
    0.0151   -1.7863    0.0000 Cl  0  0  0
    0.4200    0.4500    0.0000 C   0  0  0
   -0.4002    1.3259    0.0000 Cl  0  0  0
    4.2600    0.4600    0.0000 C   0  0  0
    5.4218    0.1597    0.0000 Cl  0  0  0
    2.3100    1.5800    0.0000 C   0  0  0
    2.1177    2.7645    0.0000 Cl  0  0  0
    3.3700    1.1700    0.0000 C   0  0  0
    2.7557    2.2008    0.0000 Cl  0  0  0
    4.5612    1.3154    0.0000 Cl  0  0  0
    3.2800    0.0900    0.0000 C   0  0  0
    4.2087   -0.6699    0.0000 Cl  0  0  0
    2.1900   -0.1800    0.0000 C   0  0  0
    1.0035   -0.0005    0.0000 Cl  0  0  0
    1.4500   -1.0700    0.0000 C   0  0  0
    1.0846   -2.2130    0.0000 Cl  0  0  0
    2.9700   -1.3900    0.0000 C   0  0  0
    3.6428   -2.3836    0.0000 Cl  0  0  0
    1.5800    0.7100    0.0000 C   0  0  0
    0.9476    1.7298    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  4  6  1
  6  7  1
  6  8  1
  8  9  1
  8 10  1
 10 11  1
 10 12  1
 10 13  1
 13 14  1
 13 15  1
 15 16  1
 15 17  1
  2 17  1
 17 18  1
 17 19  1
  6 19  1
 13 19  1
 19 20  1
 15 21  1
  4 21  1
  8 21  1
 21 22  1
M  END
> <Name>
Molecule6360

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6448

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3061

> <KregionPAH_Count>
0

> <Molecular_Weight>
545.543

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
34

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6361
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.6000   -1.2000    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 S   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  2  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
M  END
> <Name>
Molecule6361

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6449

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1578

> <KregionPAH_Count>
0

> <Molecular_Weight>
178.2095

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6362
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
M  END
> <Name>
Molecule6362

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6450

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2534

> <KregionPAH_Count>
0

> <Molecular_Weight>
132.11792

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6364
  MOLSOFT 08121118112D

 22 27  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -5.1962    1.5000    0.0000 C   0  0  0
   -5.1962    3.0000    0.0000 C   0  0  0
   -6.4952    3.7500    0.0000 C   0  0  0
   -7.7943    2.9999    0.0000 C   0  0  0
   -7.7943    1.4999    0.0000 C   0  0  0
   -6.4952    0.7500    0.0000 C   0  0  0
   -6.4952   -0.7500    0.0000 C   0  0  3
   -6.4925   -2.2453    0.0000 N   0  0  0
   -5.1961   -1.5000    0.0000 C   0  0  3
   -3.8971   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.0490   -2.9705    0.0000 C   0  0  0
   -0.5490   -2.9705    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 14 13  1
 14 15  1
 16 15  1
 14 16  1
 16 17  1
  7 17  1
 17 18  2
 18 19  1
 19 20  1
 20 21  1
  2 21  1
 21 22  2
  5 22  1
 18 22  1
M  END
> <Name>
Molecule6364

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6452

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3307

> <KregionPAH_Count>
0

> <Molecular_Weight>
283.36637

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6365
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 F   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
M  END
> <Name>
Molecule6365

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6453

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3682

> <KregionPAH_Count>
0

> <Molecular_Weight>
147.14904

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6366
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -6.2488    8.0983    0.0000 C   0  0  0
   -5.2087    7.4998    0.0000 C   0  0  0
   -5.2057    5.9989    0.0000 N   0  0  0
   -6.5026    5.2436    0.0000 C   0  0  0
   -6.4988    4.0436    0.0000 C   0  0  0
   -3.9048    5.2504    0.0000 C   0  0  0
   -3.9017    3.7496    0.0000 C   0  0  0
   -2.6009    3.0010    0.0000 N   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 S   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
 21 22  1
 22 23  2
 22 24  1
  9 24  1
 14 24  2
M  END
> <Name>
Molecule6366

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6454

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
543

> <KregionPAH_Count>
0

> <Molecular_Weight>
340.48235

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6372
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
  8  9  1
M  END
> <Name>
Molecule6372

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6460

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1840

> <KregionPAH_Count>
0

> <Molecular_Weight>
121.17964

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6373
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
   -2.5973    1.5031    0.0000 N   0  3  0
   -2.5956    2.7031    0.0000 O   0  0  0
   -3.6375    0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  6  8  1
  8  9  2
  8 10  1
  5 11  1
 11 12  2
 11 13  1
M  CHG  4   8   1  10  -1  11   1  13  -1
M  END
> <Name>
Molecule6373

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6461

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1198

> <KregionPAH_Count>
0

> <Molecular_Weight>
184.10636

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule6374
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -3.0008    0.0000 C   0  0  0
    0.0000   -4.2008    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  3
M  END
> <Name>
Molecule6374

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6462

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1700

> <KregionPAH_Count>
0

> <Molecular_Weight>
117.14788

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6376
  MOLSOFT 08121118112D

 47 52  0  0  0  0  0  0  0  0999 V2000
    4.3122    3.0925    0.0000 C   0  0  0
    3.2722    2.4940    0.0000 O   0  0  0
    3.2691    0.9935    0.0000 C   0  0  0
    4.5671    0.2243    0.0000 C   0  0  0
    4.5671   -1.2660    0.0000 C   0  0  0
    3.2691   -2.0191    0.0000 C   0  0  0
    1.9711   -1.2660    0.0000 C   0  0  0
    0.6891   -2.0191    0.0000 C   0  0  0
    0.6923   -3.2191    0.0000 O   0  0  0
   -0.6089   -1.2660    0.0000 C   0  0  0
   -1.9070   -2.0191    0.0000 C   0  0  0
   -1.9070   -3.2191    0.0000 O   0  0  0
   -3.2050   -1.2660    0.0000 C   0  0  0
   -4.5030   -2.0191    0.0000 C   0  0  0
   -5.8010   -1.2660    0.0000 C   0  0  3
   -6.8245   -0.6395    0.0000 O   0  0  0
   -5.8010    0.2243    0.0000 C   0  0  0
   -4.5030    0.9935    0.0000 C   0  0  3
   -4.5061    2.4940    0.0000 O   0  0  0
   -5.8069    3.2426    0.0000 C   0  0  3
   -5.8122    4.7426    0.0000 C   0  0  0
   -7.1138    5.4881    0.0000 C   0  0  3
   -7.1180    6.6881    0.0000 N   0  0  0
   -8.4102    4.7336    0.0000 C   0  0  3
   -9.4515    5.3300    0.0000 O   0  0  0
   -8.4050    3.2336    0.0000 C   0  0  3
   -9.4422    2.6300    0.0000 C   0  0  0
   -7.1034    2.4881    0.0000 O   0  0  0
   -3.2050    0.2243    0.0000 C   0  0  0
   -1.9070    0.9935    0.0000 C   0  0  0
   -1.9070    2.1935    0.0000 O   0  0  0
   -0.6089    0.2243    0.0000 C   0  0  0
    0.6891    0.9935    0.0000 C   0  0  0
    0.6923    2.1935    0.0000 O   0  0  0
    1.9711    0.2243    0.0000 C   0  0  0
   -5.7660   -2.7459    0.0000 C   0  0  0
   -4.4674   -3.4983    0.0000 N   0  0  0
   -4.4687   -4.9991    0.0000 N   0  0  0
   -3.1701   -5.7515    0.0000 C   0  0  0
   -2.1301   -5.1527    0.0000 O   0  0  0
   -3.1714   -7.2523    0.0000 C   0  0  0
   -1.8746   -8.0062    0.0000 C   0  0  0
   -1.8789   -9.5062    0.0000 C   0  0  0
   -3.1802  -10.2524    0.0000 C   0  0  0
   -4.4770   -9.4986    0.0000 C   0  0  0
   -4.4726   -7.9986    0.0000 C   0  0  0
   -6.8060   -3.3447    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  1
 15 14  1
 15 16  1
 15 17  1
 18 17  1
 18 19  1
 20 19  1
 20 21  1
 22 21  1
 22 23  1
 22 24  1
 24 25  1
 24 26  1
 26 27  1
 26 28  1
 20 28  1
 18 29  1
 13 29  2
 29 30  1
 30 31  1
 30 32  2
 10 32  1
 32 33  1
 33 34  2
 33 35  1
  3 35  1
  7 35  2
 15 36  1
 36 37  2
 37 38  1
 38 39  1
 39 40  2
 39 41  1
 41 42  2
 42 43  1
 43 44  2
 44 45  1
 45 46  2
 41 46  1
 36 47  1
M  END
> <Name>
Molecule6376

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6464

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3573

> <KregionPAH_Count>
0

> <Molecular_Weight>
645.6558

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6377
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -4.9082    8.1170    0.0000 C   0  0  0
   -3.8717    7.5123    0.0000 C   0  0  0
   -3.8775    6.0115    0.0000 O   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -1.5395    5.8509    0.0000 O   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 N   0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  8 17  1
 12 17  1
M  END
> <Name>
Molecule6377

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6465

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4253

> <KregionPAH_Count>
0

> <Molecular_Weight>
232.23858

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6378
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.9402  -11.1004    0.0000 C   0  0  0
    2.4298  -10.0049    0.0000 C   0  0  0
    1.5502   -8.7888    0.0000 C   0  0  0
    2.1626   -7.4186    0.0000 C   0  0  0
    1.2830   -6.2026    0.0000 N   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    3.0890   -4.7091    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 N   0  3  0
   -1.0432    3.3727    0.0000 O   0  0  0
    1.0350    3.3761    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 10 14  2
 12 15  1
 15 16  2
 15 17  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule6378

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6466

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2073

> <KregionPAH_Count>
0

> <Molecular_Weight>
238.23986

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6380
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  1
  5  6  1
M  END
> <Name>
Molecule6380

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6468

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2063

> <KregionPAH_Count>
0

> <Molecular_Weight>
92.09381

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6381
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 P   0  0  0
    1.5548   -3.6021    0.0000 S   0  0  0
    2.5903   -4.5339    0.0000 O   0  0  0
    1.5495   -5.1312    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 N   0  0  0
   -2.5956    2.7031    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  3  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 11 14  1
 14 15  1
 14 16  2
  8 16  1
M  END
> <Name>
Molecule6381

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6469

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2617

> <KregionPAH_Count>
0

> <Molecular_Weight>
261.23464

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6384
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    4.9336   -3.1588    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
  6 12  1
M  END
> <Name>
Molecule6384

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6472

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3775

> <KregionPAH_Count>
0

> <Molecular_Weight>
183.63809

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
1

$$$$
Molecule6385
  MOLSOFT 08121118112D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.7998    0.0000    0.0000 C   0  0  0
   22.0998    0.7500    0.0000 C   0  0  0
   23.3998    0.0000    0.0000 C   0  0  0
   24.4392    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
M  END
> <Name>
Molecule6385

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6473

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1457

> <KregionPAH_Count>
0

> <Molecular_Weight>
282.54748

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6386
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
M  END
> <Name>
Molecule6386

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6474

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3907

> <KregionPAH_Count>
0

> <Molecular_Weight>
156.5664

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6387
  MOLSOFT 08121118112D

 32 34  0  0  0  0  0  0  0  0999 V2000
    4.4036   -6.9761    0.0000 C   0  0  0
    3.9195   -5.8781    0.0000 N   0  0  0
    2.7265   -5.7487    0.0000 C   0  0  0
    4.8054   -4.6666    0.0000 C   0  0  0
    5.9984   -4.7960    0.0000 O   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  0
    4.9531   -1.9978    0.0000 N   0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0
    4.2567    0.5852    0.0000 C   0  0  0
    5.6819    1.0557    0.0000 N   0  0  0
    5.9880    2.5249    0.0000 C   0  0  0
    5.0927    3.3240    0.0000 O   0  0  0
    7.4132    2.9954    0.0000 C   0  0  0
    7.6579    4.1702    0.0000 N   0  0  0
    2.5987   -1.5004    0.0000 N   0  0  0
    2.7343   -2.9815    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -2.6004   -2.9949    0.0000 C   0  0  0
   -3.9021   -3.7405    0.0000 C   0  0  0
   -3.9072   -5.2404    0.0000 C   0  0  0
   -2.6108   -5.9949    0.0000 C   0  0  0
   -1.3092   -5.2494    0.0000 C   0  0  0
   -0.2720   -5.8530    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  1
  8 15  1
 15 16  1
  6 16  2
 15 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 20 22  1
 22 23  2
 17 23  1
 23 24  1
 24 25  2
 24 26  1
 26 27  2
 27 28  1
 28 29  2
 29 30  1
 30 31  2
 26 31  1
 31 32  1
M  END
> <Name>
Molecule6387

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6475

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
951

> <KregionPAH_Count>
0

> <Molecular_Weight>
475.3279

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6390
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -3.8405    2.1853    0.0000 O   0  5  0
   -3.8385    0.9853    0.0000 N   0  3  0
   -4.8770    0.3840    0.0000 O   0  0  0
   -2.5371    0.2373    0.0000 C   0  0  0
   -2.5371   -1.2229    0.0000 C   0  0  0
   -1.2594   -1.9530    0.0000 C   0  0  0
    0.0000   -1.2229    0.0000 C   0  0  0
    1.2777   -1.9530    0.0000 C   0  0  0
    2.5553   -1.2229    0.0000 C   0  0  0
    2.5553    0.2373    0.0000 C   0  0  0
    1.2777    0.9674    0.0000 C   0  0  0
    0.8944    2.4276    0.0000 C   0  0  0
   -0.9674    2.4458    0.0000 C   0  0  0
   -1.2594    0.9674    0.0000 C   0  0  0
    0.0000    0.2373    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  1
  4 14  1
 14 15  2
  7 15  1
 11 15  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule6390

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6478

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
39

> <KregionPAH_Count>
0

> <Molecular_Weight>
199.20536

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6391
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
M  END
> <Name>
Molecule6391

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6479

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4189

> <KregionPAH_Count>
0

> <Molecular_Weight>
93.12648

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6393
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5988   -1.5004    0.0000 C   0  0  0
   -3.6380   -2.1004    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
   -2.5988    1.5004    0.0000 C   0  0  0
   -3.6380    2.1004    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  3
  8 11  1
  2 11  1
 11 12  2
  7 13  1
 13 14  3
M  END
> <Name>
Molecule6393

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6481

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1698

> <KregionPAH_Count>
0

> <Molecular_Weight>
227.0038

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6394
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
    3.9000    1.9500    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
M  END
> <Name>
Molecule6394

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6482

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2109

> <KregionPAH_Count>
0

> <Molecular_Weight>
89.09317

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6397
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  3
   -3.9492    0.8772    0.0000 O   0  0  0
   -4.9546    1.9903    0.0000 C   0  0  3
   -6.4441    1.8282    0.0000 C   0  0  0
   -6.9288    0.7305    0.0000 O   0  0  0
   -4.2067    3.2905    0.0000 C   0  0  3
   -4.6965    4.3860    0.0000 O   0  0  0
   -2.7390    2.9810    0.0000 C   0  0  3
   -1.8437    3.7801    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  2  8  1
  9  6  1
  9 10  1
 11 10  1
 11 12  1
 12 13  1
 11 14  1
 14 15  1
 14 16  1
  9 16  1
 16 17  1
M  END
> <Name>
Molecule6397

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6485

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4071

> <KregionPAH_Count>
0

> <Molecular_Weight>
244.20468

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6399
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.0267    3.7021    0.0000 O   0  5  0
    1.0055    3.0900    0.0000 N   0  3  0
    2.0514    3.6782    0.0000 O   0  0  0
    0.9876    1.5922    0.0000 C   0  0  0
    2.1968    0.6852    0.0000 C   0  0  0
    1.7333   -0.7256    0.0000 N   0  0  0
    0.2217   -0.7054    0.0000 C   0  0  0
   -0.9876   -1.5720    0.0000 S   0  0  0
   -2.1968   -0.7054    0.0000 C   0  0  0
   -1.7333    0.7457    0.0000 C   0  0  0
   -0.2419    0.7054    0.0000 N   0  0  0
    3.6284    1.1358    0.0000 C   0  0  0
    4.7992    0.2058    0.0000 C   0  0  0
    6.1942    0.7573    0.0000 C   0  0  0
    6.4140    2.2411    0.0000 C   0  0  0
    7.5299    2.6823    0.0000 Cl  0  0  0
    5.2389    3.1734    0.0000 C   0  0  0
    3.8440    2.6219    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
  4 11  1
  7 11  1
  5 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  2
 12 18  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule6399

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6487

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
770

> <KregionPAH_Count>
0

> <Molecular_Weight>
279.70224

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6400
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.3272    3.6028    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.9122   -1.4966    0.0000 C   0  0  0
   -4.9506   -0.8952    0.0000 O   0  0  0
   -3.9141   -2.6966    0.0000 O   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 N   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    3.8926    1.4990    0.0000 N   0  0  0
    3.8951    2.9990    0.0000 C   0  0  0
    5.1953    3.7469    0.0000 C   0  0  0
    6.4931    2.9949    0.0000 N   0  0  0
    6.4907    1.4949    0.0000 C   0  0  0
    5.1905    0.7469    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  6  8  1
  5  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  3 16  1
 11 16  1
 14 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 17 22  1
M  END
> <Name>
Molecule6400

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6488

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
882

> <KregionPAH_Count>
0

> <Molecular_Weight>
303.31647

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6401
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.5017   -1.8692    0.0000 O   0  0  0
    3.1497   -0.7220    0.0000 N   0  0  0
    1.6852   -0.3846    0.0000 N   0  0  0
    1.3514    1.0778    0.0000 C   0  0  0
    0.0000    1.7286    0.0000 C   0  0  0
   -1.3515    1.0777    0.0000 C   0  0  0
   -1.6852   -0.3847    0.0000 C   0  0  0
   -0.7500   -1.5574    0.0000 C   0  0  0
    0.7500   -1.5574    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  3  9  1
M  END
> <Name>
Molecule6401

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6489

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2080

> <KregionPAH_Count>
0

> <Molecular_Weight>
128.17228

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6402
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -4.1271    1.7806    0.0000 N   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
    3.0102    3.7799    0.0000 N   0  3  0
    4.1792    4.0510    0.0000 O   0  0  0
    2.1912    4.6569    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 15 16  1
  5 16  1
 16 17  2
  8 17  1
 12 17  1
 11 18  1
 18 19  2
 18 20  1
M  CHG  2  18   1  20  -1
M  END
> <Name>
Molecule6402

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6490

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3735

> <KregionPAH_Count>
1

> <Molecular_Weight>
262.26279

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6403
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6384   -0.9011    0.0000 F   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    2.5984   -2.7004    0.0000 F   0  0  0
    3.6377   -2.1009    0.0000 F   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  2
  5 11  1
M  END
> <Name>
Molecule6403

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6491

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3150

> <KregionPAH_Count>
0

> <Molecular_Weight>
180.55486

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6404
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
M  END
> <Name>
Molecule6404

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6492

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
514

> <KregionPAH_Count>
0

> <Molecular_Weight>
72.06265

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6405
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  5  0
    2.6003   -1.4977    0.0000 N   0  3  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
 10 11  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule6405

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6493

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1969

> <KregionPAH_Count>
0

> <Molecular_Weight>
191.99952

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6406
  MOLSOFT 08121118112D

 38 41  0  0  0  0  0  0  0  0999 V2000
   -6.4589    7.2317    0.0000 C   0  0  0
   -6.4682    6.0317    0.0000 N   0  0  0
   -7.5122    5.4401    0.0000 C   0  0  0
   -5.1748    5.2705    0.0000 C   0  0  0
   -5.1842    3.7705    0.0000 C   0  0  0
   -3.8900    3.0123    0.0000 C   0  0  0
   -2.5862    3.7540    0.0000 C   0  0  0
   -2.5768    5.2541    0.0000 C   0  0  0
   -3.8710    6.0122    0.0000 C   0  0  0
   -1.2896    2.9981    0.0000 C   0  0  0
    0.0138    3.7421    0.0000 C   0  0  0
    1.3107    2.9884    0.0000 C   0  0  0
    2.6119    3.7347    0.0000 C   0  0  0
    2.6163    5.2347    0.0000 C   0  0  0
    3.9166    5.9840    0.0000 N   0  3  0
    3.9184    7.1840    0.0000 C   0  0  0
    4.9552    5.3828    0.0000 C   0  0  0
    1.3194    5.9884    0.0000 C   0  0  0
    0.0182    5.2421    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    3.8926   -1.4991    0.0000 S   0  0  0
    3.8934   -2.6991    0.0000 O   0  0  0
    4.9317   -0.8987    0.0000 O   0  0  0
    4.9322   -2.0986    0.0000 O   0  0  0
   -3.9106   -1.4992    0.0000 S   0  0  0
   -4.9503   -0.9000    0.0000 O   0  0  0
   -3.9101   -2.6992    0.0000 O   0  0  0
   -4.9495   -2.0999    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 15 17  1
 14 18  1
 18 19  2
 11 19  1
 10 20  1
 20 21  2
 21 22  1
 21 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 28 29  1
 29 30  2
 20 30  1
 25 30  1
 27 31  1
 31 32  2
 31 33  2
 31 34  1
 23 35  1
 35 36  2
 35 37  2
 35 38  1
M  CHG  1  15   1
M  END
> <Name>
Molecule6406

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6494

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4006

> <KregionPAH_Count>
0

> <Molecular_Weight>
555.64248

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6407
  MOLSOFT 08121118112D

 31 35  0  0  0  0  0  0  0  0999 V2000
   -3.5932    3.2749    0.0000 C   0  0  0
   -2.9862    4.3100    0.0000 C   0  0  0
   -3.5795    5.3531    0.0000 O   0  0  0
   -1.4854    4.2995    0.0000 O   0  0  0
   -0.7433    2.9949    0.0000 C   0  0  0
    0.7651    2.9949    0.0000 C   0  0  0
    1.5182    4.2929    0.0000 O   0  0  0
    0.7713    5.5947    0.0000 C   0  0  0
    1.3735    6.6327    0.0000 O   0  0  0
   -0.4287    5.5976    0.0000 C   0  0  0
    1.5084    1.6832    0.0000 C   0  0  0
    2.9511    1.6395    0.0000 C   0  0  0
    3.8256    0.4372    0.0000 C   0  0  0
    3.0604   -0.8526    0.0000 C   0  0  0
    1.4865   -0.9181    0.0000 C   0  0  0
    0.7214   -2.2079    0.0000 C   0  0  0
    1.4428   -3.5195    0.0000 C   0  0  0
    0.7214   -4.8311    0.0000 C   0  0  0
   -0.7870   -4.7874    0.0000 C   0  0  0
   -1.5302   -3.4758    0.0000 C   0  0  0
   -0.7651   -2.2079    0.0000 C   0  0  0
   -1.5084   -0.8963    0.0000 C   0  0  0
   -2.9074   -0.8526    0.0000 C   0  0  0
   -3.8474    0.4372    0.0000 C   0  0  0
   -2.8418    1.7488    0.0000 C   0  0  0
   -1.5084    1.7051    0.0000 C   0  0  0
   -0.7433    0.3935    0.0000 C   0  0  0
    0.7433    0.3716    0.0000 C   0  0  0
    3.6436    2.9734    0.0000 N   0  3  0
    4.8424    3.0280    0.0000 O   0  0  0
    2.9973    3.9844    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  8 10  1
  6 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 16 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
  5 26  1
 26 27  1
 22 27  1
 27 28  2
 11 28  1
 15 28  1
 12 29  1
 29 30  2
 29 31  1
M  CHG  2  29   1  31  -1
M  END
> <Name>
Molecule6407

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
2

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6495

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
981

> <KregionPAH_Count>
0

> <Molecular_Weight>
413.37899

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
5

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6408
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    9.0759  -13.9726    0.0000 C   0  0  0
    9.0776  -12.7726    0.0000 C   0  0  0
    7.7794  -12.0195    0.0000 C   0  0  0
    7.7815  -10.5187    0.0000 C   0  0  0
    6.4833   -9.7656    0.0000 C   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
M  END
> <Name>
Molecule6408

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6496

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
11

> <KregionPAH_Count>
0

> <Molecular_Weight>
246.4308

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6411
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  2
  4 10  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule6411

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6499

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
564

> <KregionPAH_Count>
0

> <Molecular_Weight>
157.55445

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6412
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 O   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  3  9  1
  7 10  1
M  END
> <Name>
Molecule6412

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6500

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
252

> <KregionPAH_Count>
0

> <Molecular_Weight>
142.10943

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6414
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    5.2880    0.5026    0.0000 O   0  0  0
    5.3021   -0.6973    0.0000 C   0  0  0
    4.0197   -1.4569    0.0000 C   0  0  3
    3.2676   -2.7548    0.0000 O   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  3
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    6.6108   -1.4320    0.0000 C   0  0  0
    7.9025   -0.6694    0.0000 C   0  0  0
    9.2088   -1.4066    0.0000 C   0  0  0
    9.2235   -2.9065    0.0000 C   0  0  0
    7.9319   -3.6692    0.0000 C   0  0  0
    6.6256   -2.9320    0.0000 C   0  0  0
  1  2  2
  3  2  1
  3  4  1
  5  4  1
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  2 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
M  END
> <Name>
Molecule6414

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6502

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4326

> <KregionPAH_Count>
0

> <Molecular_Weight>
224.25458

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6415
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  3  9  1
M  END
> <Name>
Molecule6415

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6503

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1716

> <KregionPAH_Count>
0

> <Molecular_Weight>
143.57093

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6421
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.4530   -2.0330    0.0000 O   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  3
    2.1855   -2.6254    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.1812    2.6271    0.0000 N   0  0  0
    3.3556    2.8737    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    5.3028   -4.5970    0.0000 O   0  0  0
    3.3299   -5.2503    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  6  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  4 14  1
  9 14  1
  2 15  1
 15 16  2
 15 17  1
M  END
> <Name>
Molecule6421

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6509

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3236

> <KregionPAH_Count>
0

> <Molecular_Weight>
234.20809

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6422
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    6.9616   -2.2794    0.0000 C   0  0  0
    6.3513   -1.2462    0.0000 O   0  0  0
    4.8506   -1.2602    0.0000 C   0  0  0
    4.2606   -2.3052    0.0000 O   0  0  0
    4.0872    0.0320    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
  6 14  1
M  END
> <Name>
Molecule6422

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6510

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
72

> <KregionPAH_Count>
0

> <Molecular_Weight>
191.18666

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6423
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
   -2.1022    4.3054    0.0000 Cl  0  0  0
   -1.3043    3.4092    0.0000 C   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  0
   -3.6811    0.3133    0.0000 C   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
    1.1095   -0.5221    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  1
  3 17  1
  7 17  2
 16 18  2
  8 18  1
 12 18  1
M  END
> <Name>
Molecule6423

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6511

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3900

> <KregionPAH_Count>
0

> <Molecular_Weight>
250.72224

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6424
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
    3.9031    2.2508    0.0000 N   0  0  0
    4.9431    2.8494    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  4  8  1
  8  9  2
M  END
> <Name>
Molecule6424

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6512

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2123

> <KregionPAH_Count>
0

> <Molecular_Weight>
130.18815

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9153
  MOLSOFT 08121118113D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.9185    0.3993   -0.0814 C   0  0  0
    0.1628   -0.7323   -0.4176 C   0  0  0
    2.2616    0.2517    0.2748 C   0  0  0
    0.3015    1.7382   -0.1093 C   0  0  0
    0.7549   -1.9860   -0.3935 C   0  0  0
   -1.1424   -0.6015   -0.7657 O   0  0  0
    2.8337   -1.0018    0.2934 C   0  0  0
    1.0317    2.8234    0.2146 O   0  0  0
   -0.8653    1.8630   -0.4245 O   0  0  0
    2.0831   -2.1176   -0.0396 C   0  0  0
   -2.0933   -0.5988    0.1829 C   0  0  0
   -3.5483   -0.5781   -0.2089 C   0  0  0
   -1.7822   -0.6129    1.3503 O   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  2
  4  8  1
  4  9  2
  5 10  2
  6 11  1
 11 12  1
 11 13  2
  7 10  1
M  END
> <Name>
Molecule9153

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
25

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3177

> <KregionPAH_Count>
0

> <Molecular_Weight>
180.15741

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9203
  MOLSOFT 08121118113D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -1.5690   -1.2220   -0.4971 C   0  0  0
   -2.1985    0.0813   -0.1993 C   0  0  0
   -0.3500   -1.6662    0.2182 C   0  0  0
   -2.1283   -1.9706   -1.4091 N   0  0  0
   -3.5806    0.1435    0.0306 C   0  0  0
   -1.4359    1.2468   -0.1515 C   0  0  0
    0.7368   -2.1691   -0.4964 C   0  0  0
   -0.2825   -1.5777    1.6086 C   0  0  0
   -3.2838   -1.4422   -2.1361 C   0  0  0
   -4.3180   -1.0331    0.0603 N   0  0  0
   -4.1872    1.3706    0.2542 C   0  0  0
   -2.0515    2.4580    0.0921 C   0  0  0
    1.8697   -2.5809    0.1754 C   0  0  0
    0.8556   -1.9925    2.2689 C   0  0  0
   -4.5477   -1.5043   -1.2942 C   0  0  0
   -5.6352   -0.6919    0.6139 C   0  0  0
   -3.4230    2.5205    0.2851 C   0  0  0
   -1.1033    3.9107    0.1573 Cl  0  0  0
    1.9287   -2.4956    1.5548 C   0  0  0
  1  2  1
  1  3  1
  1  4  2
  2  5  2
  2  6  1
  3  7  2
  3  8  1
  4  9  1
  5 10  1
  5 11  1
  6 12  2
  7 13  1
  8 14  2
  9 15  1
 10 16  1
 11 17  2
 12 18  1
 13 19  2
 10 15  1
 12 17  1
 14 19  1
M  END
> <Name>
Molecule9203

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
104

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4228

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.7567

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule621
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.7889    0.0269    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 S   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
  2 10  1
M  END
> <Name>
Molecule621

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
624

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
150.20094

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1535
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    9.3919    0.4118    0.0000 O   0  0  0
   10.0020   -0.6724    0.0000 C   0  0  0
    9.3678   -1.7427    0.0000 O   0  0  0
   11.5579   -0.6891    0.0000 C   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  6  1
  5  6  2
  5  7  2
M  CHG  2   5   1   7  -1
M  END
> <Name>
Molecule1535

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1548

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
101.06411

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2114
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -2.0337    3.6184    0.0000 C   0  0  0
   -0.9971    3.0138    0.0000 O   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 S   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    3.7889    0.0269    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  1
  9 11  2
 11 12  1
  3 12  1
  7 12  2
M  END
> <Name>
Molecule2114

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2136

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
180.22692

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4791
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.3560    1.3452    0.0000 N   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 O   0  0  0
    1.7138   -1.2033    0.0000 N   0  3  0
    0.2917   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
    2.0907   -2.3426    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  4  8  1
  8  9  1
  9 10  2
  2 10  1
  7 11  1
M  CHG  2   7   1  11  -1
M  END
> <Name>
Molecule4791

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4849

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.11086

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule7947
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.3785    1.8925    0.0000 N   0  0  0
    1.0341    1.5140    0.0000 C   0  0  0
    1.0341    0.7570    0.0000 C   0  0  0
    1.6897    0.3785    0.0000 C   0  0  0
    2.3452    0.7570    0.0000 C   0  0  0
    3.0008    0.3785    0.0000 Cl  0  0  0
    2.3452    1.5140    0.0000 C   0  0  0
    3.0008    1.8925    0.0000 Cl  0  0  0
    1.6897    1.8925    0.0000 C   0  0  0
  1  2  1
  2  9  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  7  9  2
M  END
> <Name>
Molecule7947

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1971

> <KregionPAH_Count>
0

> <Molecular_Weight>
162.0166

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule8005
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6564    2.6495    0.0000 C   0  0  0
    3.0008    3.0280    0.0000 N   0  0  0
    3.0008    3.7850    0.0000 C   0  0  0
    3.6564    4.1635    0.0000 C   0  0  0
    3.6564    4.9205    0.0000 C   0  0  0
    4.3120    5.2990    0.0000 C   0  0  0
    4.9676    5.6775    0.0000 C   0  0  0
    5.6231    6.0560    0.0000 C   0  0  0
    5.2446    6.7116    0.0000 C   0  0  0
    6.2787    6.4345    0.0000 C   0  0  0
    6.0017    5.4004    0.0000 C   0  0  0
    2.3452    2.6495    0.0000 C   0  0  0
    2.3452    1.8925    0.0000 C   0  0  0
    3.0008    1.5140    0.0000 C   0  0  0
    3.0008    0.7570    0.0000 C   0  0  0
    2.3452    0.3785    0.0000 C   0  0  0
    1.6897    0.7570    0.0000 C   0  0  0
    1.0341    0.3785    0.0000 C   0  0  0
    0.3785    0.7570    0.0000 C   0  0  0
    0.3785    1.5140    0.0000 C   0  0  0
    1.0341    1.8925    0.0000 C   0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  3
  7  8  1
  8  9  1
  8 10  1
  8 11  1
  2 12  1
 12 13  1
 13 22  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 22  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
M  END
> <Name>
Molecule8005

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
147

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
291.4299

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule8638
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.3785    6.0560    0.0000 C   0  0  0
    0.3785    5.2990    0.0000 C   0  0  0
    1.0341    4.9205    0.0000 N   0  0  0
    1.6897    5.2990    0.0000 C   0  0  0
    1.0341    4.1635    0.0000 C   0  0  0
    0.3785    3.7850    0.0000 O   0  0  0
    1.6897    3.7850    0.0000 O   0  0  0
    1.6897    3.0280    0.0000 C   0  0  0
    1.0341    2.6495    0.0000 C   0  0  0
    1.0341    1.8925    0.0000 C   0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    2.3452    1.8925    0.0000 C   0  0  0
    2.3452    2.6495    0.0000 C   0  0  0
    3.0008    1.5140    0.0000 C   0  0  3
    3.6564    1.8925    0.0000 C   0  0  0
    3.0008    0.7570    0.0000 N   0  0  0
    2.3452    0.3785    0.0000 C   0  0  0
    3.6564    0.3785    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  1
  5  6  2
  5  7  1
  7  8  1
  8 13  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 14 12  1
 14 15  1
 14 16  1
 16 17  1
 16 18  1
M  END
> <Name>
Molecule8638

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
80

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
250.33668

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule8912
  MOLSOFT 08121118112D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.2322    3.1812    0.0000 O   0  0  0
    2.2322    2.4242    0.0000 C   0  0  0
    1.5766    2.0457    0.0000 C   0  0  0
    1.5766    1.2887    0.0000 C   0  0  0
    0.8850    1.5966    0.0000 C   0  0  0
    0.3785    1.0341    0.0000 C   0  0  0
    0.7570    0.3785    0.0000 C   0  0  0
    1.4975    0.5359    0.0000 C   0  0  0
    2.2322    0.9102    0.0000 C   0  0  0
    2.8877    1.2887    0.0000 C   0  0  0
    3.5433    0.9102    0.0000 O   0  0  0
    2.8877    2.0457    0.0000 N   0  0  0
    3.5433    2.4242    0.0000 C   0  0  0
    4.1989    2.0457    0.0000 C   0  0  0
    4.8545    2.4242    0.0000 C   0  0  0
    5.5101    2.0457    0.0000 C   0  0  0
    6.1657    2.4242    0.0000 N   0  0  0
    6.8212    2.0457    0.0000 C   0  0  0
    7.4768    2.4242    0.0000 C   0  0  0
    7.4768    3.1812    0.0000 N   0  0  0
    6.8212    3.5597    0.0000 C   0  0  0
    6.1657    3.1812    0.0000 C   0  0  0
    8.1324    3.5597    0.0000 C   0  0  0
    8.7880    3.1812    0.0000 N   0  0  0
    9.4436    3.5597    0.0000 C   0  0  0
    9.4436    4.3167    0.0000 C   0  0  0
    8.7880    4.6952    0.0000 C   0  0  0
    8.1324    4.3167    0.0000 N   0  0  0
  1  2  2
  2 12  1
  2  3  1
  3  4  1
  4  8  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  4  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 22  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 20 23  1
 23 28  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 27 28  2
M  END
> <Name>
Molecule8912

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
237

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
385.50314

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2
  MOLSOFT 08121118112D

 50 60  0  0  0  0  0  0  0  0999 V2000
   -5.2740    4.8598    0.0000 O   0  0  0
   -5.4300    3.6700    0.0000 C   0  0  0
   -6.8500    3.0700    0.0000 C   0  0  0
   -8.0800    4.0100    0.0000 C   0  0  0
   -9.5100    3.4300    0.0000 C   0  0  0
   -9.6700    1.7700    0.0000 C   0  0  0
   -8.3900    0.8900    0.0000 C   0  0  0
   -6.9800    1.4800    0.0000 C   0  0  0
   -5.7800    0.6200    0.0000 C   0  0  0
   -5.9171   -0.5721    0.0000 O   0  0  0
   -4.3800    1.2000    0.0000 C   0  0  0
   -4.2200    2.7300    0.0000 C   0  0  0
   -2.8300    3.3500    0.0000 C   0  0  0
   -1.5900    2.4100    0.0000 C   0  0  0
   -1.7800    0.8500    0.0000 C   0  0  0
   -3.1400    0.2700    0.0000 C   0  0  0
   -2.9600   -1.2600    0.0000 N   0  0  0
   -1.5000   -1.5300    0.0000 C   0  0  0
   -0.7400   -2.8600    0.0000 C   0  0  0
   -1.4800   -4.1900    0.0000 C   0  0  0
   -2.6797   -4.2171    0.0000 O   0  0  0
   -0.6900   -5.4700    0.0000 C   0  0  0
   -1.4800   -6.8500    0.0000 C   0  0  0
   -0.7400   -8.1800    0.0000 C   0  0  0
    0.7900   -8.1800    0.0000 C   0  0  0
    1.5300   -6.8500    0.0000 C   0  0  0
    0.7900   -5.4700    0.0000 C   0  0  0
    1.5300   -4.1500    0.0000 C   0  0  0
    2.7300   -4.1519    0.0000 O   0  0  0
    0.7900   -2.8200    0.0000 C   0  0  0
    1.5300   -1.4800    0.0000 C   0  0  0
    3.0000   -1.1900    0.0000 N   0  0  0
    3.1500    0.3200    0.0000 C   0  0  0
    4.3800    1.2600    0.0000 C   0  0  0
    5.7900    0.6800    0.0000 C   0  0  0
    5.9393   -0.5107    0.0000 O   0  0  0
    7.0400    1.6100    0.0000 C   0  0  0
    8.4400    1.0700    0.0000 C   0  0  0
    9.6800    2.0400    0.0000 C   0  0  0
    9.4000    3.5400    0.0000 C   0  0  0
    8.0000    4.0900    0.0000 C   0  0  0
    6.7800    3.1400    0.0000 C   0  0  0
    5.3800    3.7200    0.0000 C   0  0  0
    5.2120    4.9082    0.0000 O   0  0  0
    4.1900    2.7700    0.0000 C   0  0  0
    2.7300    3.3900    0.0000 C   0  0  0
    1.5100    2.4400    0.0000 C   0  0  0
    1.7700    0.8500    0.0000 C   0  0  0
    0.7400   -0.2700    0.0000 C   0  0  0
   -0.7700   -0.2700    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  2
  2 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 20 22  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 22 27  1
 27 28  1
 28 29  2
 28 30  1
 19 30  1
 30 31  2
 31 32  1
 32 33  1
 33 34  2
 34 35  1
 35 36  2
 35 37  1
 37 38  2
 38 39  1
 39 40  2
 40 41  1
 41 42  2
 37 42  1
 42 43  1
 43 44  2
 43 45  1
 34 45  1
 45 46  2
 46 47  1
 47 48  2
 33 48  1
 48 49  1
 31 49  1
 49 50  2
 15 50  1
 18 50  1
M  END
> <Name>
Molecule2

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
646.60212

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
8

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule8
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
   17.5857   -9.4206    0.0000 C   0  0  0
   16.5900   -8.8499    0.0000 C   0  0  0
   16.5845   -7.4146    0.0000 N   0  0  0
   15.3400   -6.6995    0.0000 C   0  0  0
   14.0981   -7.4190    0.0000 C   0  0  3
   14.1000   -8.5666    0.0000 O   0  0  0
   12.8535   -6.7039    0.0000 C   0  0  0
   11.6112   -7.4211    0.0000 C   0  0  0
   10.3689   -6.7039    0.0000 C   0  0  0
    9.3750   -7.2778    0.0000 O   0  0  0
   10.3688   -5.2694    0.0000 C   0  0  0
    9.1258   -4.5518    0.0000 N   0  3  0
    8.1319   -3.9780    0.0000 N   0  5  0
   11.6112   -4.5522    0.0000 C   0  0  0
   12.8535   -5.2694    0.0000 C   0  0  0
   17.8265   -6.6952    0.0000 N   0  0  0
   18.8216   -7.2669    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  2
 11 14  1
 14 15  2
  7 15  1
  3 16  1
 16 17  2
M  CHG  2  12   1  13  -1
M  END
> <Name>
Molecule8

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
7

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
236.22727

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
1

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule12
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.9752   -5.7969    0.0000 C   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0
    6.3952   -3.7615    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.4530   -2.0330    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
  8 16  2
 11 16  1
M  END
> <Name>
Molecule12

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
11

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
234.31736

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule13
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
   -2.6003   -1.4978    0.0000 N   0  3  0
   -3.6387   -0.8963    0.0000 O   0  0  0
   -2.6024   -2.6978    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  6  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule13

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
12

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
151.16256

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule16
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -0.2489    3.5938    0.0000 O   0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0
   -2.3272    3.6028    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -3.9091   -1.5019    0.0000 N   0  3  0
   -3.9072   -2.7019    0.0000 O   0  0  0
   -4.9494   -0.9039    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  4 13  1
  8 13  1
  6 14  1
 14 15  2
 14 16  1
M  CHG  2  14   1  16  -1
M  END
> <Name>
Molecule16

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
15

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
218.16563

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule17
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
    5.1390    3.2119    0.0000 O   0  0  0
    4.0947    2.6206    0.0000 C   0  0  3
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -1.0666   -3.0480    0.0000 Br  0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  3
    5.1349    0.5249    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  2
  5 19  1
  9 19  1
 20  6  1
  2 20  1
 20 21  1
M  END
> <Name>
Molecule17

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
16

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
341.19862

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule23
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.5568   -2.0994    0.0000 C   0  0  0
    2.5969   -1.5008    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9031    2.2508    0.0000 N   0  0  0
    4.9431    2.8494    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  3  6  1
  6  7  2
  7  8  1
  6  9  1
  9 10  2
M  END
> <Name>
Molecule23

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
22

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
145.11667

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule27
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -3.0008    0.0000 C   0  0  0
   -1.2978   -3.7529    0.0000 C   0  0  0
   -1.2955   -5.2529    0.0000 C   0  0  0
    0.0048   -6.0009    0.0000 C   0  0  0
    1.3026   -5.2488    0.0000 C   0  0  0
    1.3002   -3.7488    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
M  END
> <Name>
Molecule27

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
26

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
168.23438

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule28
  MOLSOFT 08121118112D

 40 48  0  0  0  0  0  0  0  0999 V2000
   -2.9347   -3.6723    0.0000 C   0  0  0
   -1.8384   -3.1843    0.0000 C   0  0  3
   -0.5394   -3.9343    0.0000 C   0  0  3
    0.5753   -2.9306    0.0000 C   0  0  3
    2.1464   -3.4307    0.0000 C   0  0  3
    2.4966   -4.5785    0.0000 C   0  0  0
    3.6769   -1.5000    0.0000 C   0  0  3
    2.2503   -1.9635    0.0000 C   0  0  0
    1.9587   -2.9201    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
    1.0392    3.6000    0.0000 O   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -3.6373    3.6000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
   -1.5266   -1.7170    0.0000 C   0  0  3
   -0.2918    0.5054    0.0000 C   0  0  0
   -0.8918    1.5446    0.0000 O   0  0  0
    2.2503    0.4635    0.0000 C   0  0  3
    1.9441    1.9256    0.0000 C   0  0  0
    0.8040    2.3001    0.0000 O   0  0  0
    3.0621    2.9256    0.0000 C   0  0  0
    2.7551    4.3939    0.0000 C   0  0  0
    1.6151    4.7685    0.0000 O   0  0  0
    3.8731    5.3939    0.0000 C   0  0  0
    5.2982    4.9256    0.0000 C   0  0  0
    6.1926    5.7256    0.0000 C   0  0  0
    5.6052    3.4574    0.0000 C   0  0  0
    4.4872    2.4574    0.0000 C   0  0  0
    4.7942    0.9891    0.0000 C   0  0  0
    5.9332    0.6116    0.0000 O   0  0  0
    3.6769    0.0000    0.0000 C   0  0  3
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  5  7  1
  7  8  1
  8  9  2
 10  8  1
 10 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  2
 13 20  1
 20 21  1
 21 22  2
 23 21  1
  4 23  1
 10 23  1
 23 24  1
  2 24  1
 24 25  1
 25 26  2
 27 25  1
 10 27  1
 27 28  1
 28 29  2
 28 30  1
 30 31  2
 31 32  1
 31 33  1
 33 34  2
 34 35  1
 34 36  1
 36 37  2
 30 37  1
 37 38  1
 38 39  2
 40 38  1
  3 40  1
  7 40  1
 27 40  1
M  END
> <Name>
Molecule28

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
27

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
536.52815

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule29
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  1
  7  9  2
  2  9  1
M  END
> <Name>
Molecule29

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
28

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
125.13187

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule32
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 B   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 C   0  0  0
    5.2030   -1.5008    0.0000 C   0  0  0
    6.5039   -2.2494    0.0000 C   0  0  0
    6.5070   -3.7502    0.0000 C   0  0  0
    7.5470   -4.3487    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  5 10  1
 10 11  1
 11 12  1
 12 13  1
M  END
> <Name>
Molecule32

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
31

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
182.15378

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule33
  MOLSOFT 08121118112D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 S   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 Cl  0  0  0
    9.0999    1.9500    0.0000 Cl  0  0  0
    7.7999   -1.2000    0.0000 Cl  0  0  0
    3.9031    2.2508    0.0000 C   0  0  0
    4.9431    2.8494    0.0000 O   0  0  0
    2.8649    2.8526    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
  9 11  1
  8 12  1
  5 13  1
 13 14  2
 13 15  1
M  END
> <Name>
Molecule33

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
32

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
292.56732

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
5

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule34
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -2.3272    3.6028    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0
   -0.2489    3.5938    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  3
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  3
   -1.2928   -2.6973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  3
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  3
    3.6321    1.3486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  3
  1  2  1
  2  3  1
  4  2  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  1
 10 11  1
 12 11  1
 12 13  1
 12 14  1
 15 14  1
  4 15  1
  9 15  1
M  END
> <Name>
Molecule34

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
33

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
208.38282

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule46
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.3082    7.6484    0.0000 C   0  0  0
    1.3512    8.2418    0.0000 C   0  0  0
    2.6467    7.4840    0.0000 N   0  0  0
    3.9520    8.2248    0.0000 C   0  0  0
    3.9640    9.7255    0.0000 C   0  0  0
    5.0077   10.3178    0.0000 Cl  0  0  0
    2.6346    5.9832    0.0000 C   0  0  0
    1.3293    5.2425    0.0000 C   0  0  0
    1.3173    3.7417    0.0000 C   0  0  0
    0.0120    3.0009    0.0000 N   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  3  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 12 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 11 24  1
 19 24  1
M  END
> <Name>
Molecule46

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
45

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
345.90942

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule47
  MOLSOFT 08121118112D

 30 32  0  0  0  0  0  0  0  0999 V2000
    8.6444   -6.2446    0.0000 C   0  0  0
    7.7325   -7.0247    0.0000 C   0  0  0
    8.0076   -8.5001    0.0000 C   0  0  0
    9.4226   -9.0004    0.0000 C   0  0  0
    9.6977  -10.4758    0.0000 C   0  0  0
   11.1127  -10.9761    0.0000 C   0  0  0
   12.3261  -10.1161    0.0000 C   0  0  0
   13.5185  -11.0263    0.0000 C   0  0  0
   13.0213  -12.4415    0.0000 O   0  0  0
   11.5217  -12.4060    0.0000 C   0  0  0
   10.7879  -13.3555    0.0000 O   0  0  0
   10.3345   -8.2203    0.0000 C   0  0  0
    6.3175   -6.5243    0.0000 C   0  0  0
    6.0424   -5.0489    0.0000 C   0  0  0
    4.6275   -4.5486    0.0000 C   0  0  0
    4.3523   -3.0732    0.0000 C   0  0  0
    5.2642   -2.2932    0.0000 C   0  0  0
    2.9374   -2.5729    0.0000 C   0  0  0
    2.0255   -3.3529    0.0000 O   0  0  0
    2.6690   -1.1314    0.0000 C   0  0  3
    3.3508    0.0290    0.0000 O   0  0  0
    2.6690    1.2040    0.0000 C   0  0  3
    1.2910    1.2040    0.0000 C   0  0  3
    1.9175    2.2274    0.0000 O   0  0  0
   -0.1890    1.1690    0.0000 C   0  0  0
   -0.9413   -0.1296    0.0000 C   0  0  0
   -2.1413   -0.1286    0.0000 O   0  0  0
    0.6092    0.0290    0.0000 N   0  0  0
    1.2910   -1.1314    0.0000 C   0  0  0
    0.6949   -2.1729    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
  6 10  1
 10 11  2
  4 12  1
  2 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 16 18  1
 18 19  2
 20 18  1
 20 21  1
 22 21  1
 20 22  1
 22 23  1
 23 24  1
 23 25  1
 25 26  1
 26 27  1
 23 28  1
 28 29  1
 20 29  1
 29 30  2
M  END
> <Name>
Molecule47

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
46

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
415.43639

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule48
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 P   0  0  0
    1.5548   -3.6021    0.0000 S   0  0  0
    2.5903   -4.5339    0.0000 C   0  0  0
    1.5495   -5.1312    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 S   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  4  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
M  END
> <Name>
Molecule48

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
47

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
246.32926

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule50
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 S   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 S   0  0  0
    7.7999    0.0000    0.0000 P   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 O   0  0  0
   10.1394    0.1503    0.0000 C   0  0  0
    6.4760   -0.7669    0.0000 O   0  0  0
    6.4770   -1.9669    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  1
  7 11  1
 11 12  1
M  END
> <Name>
Molecule50

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
49

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
230.28526

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule51
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
M  END
> <Name>
Molecule51

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
50

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
136.14792

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule57
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.0907   -2.3426    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -0.9991    2.7132    0.0000 Cl  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.3560   -1.3452    0.0000 Cl  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  1
  9 11  2
 11 12  1
  2 12  2
  5 12  1
M  END
> <Name>
Molecule57

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
56

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
219.09106

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule58
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.3471    2.0162    0.0000 Cl  0  0  0
   -1.3582    2.6960    0.0000 C   0  0  0
    0.0000    2.0116    0.0000 C   0  0  3
    1.2337    2.9017    0.0000 C   0  0  0
    1.1398    4.0980    0.0000 Cl  0  0  0
    2.3169    2.3852    0.0000 Cl  0  0  0
    0.3109    0.7498    0.0000 C   0  0  3
   -0.9509    0.0731    0.0000 C   0  0  0
   -1.4995   -1.0789    0.0000 C   0  0  0
   -1.2612   -2.2550    0.0000 Cl  0  0  0
   -2.6500   -0.7376    0.0000 Cl  0  0  0
   -0.2194   -0.6035    0.0000 C   0  0  3
    0.8595   -1.1887    0.0000 C   0  0  0
    1.4995    0.0549    0.0000 C   0  0  0
    1.7791    1.2218    0.0000 Cl  0  0  0
    2.3618   -0.7797    0.0000 Cl  0  0  0
    1.2800   -0.4481    0.0000 C   0  0  0
    1.9758   -1.4258    0.0000 Cl  0  0  0
    1.7792    0.6431    0.0000 Cl  0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  4  6  1
  3  7  1
  7  8  1
  8  9  1
  9 10  1
  9 11  1
 12  9  1
  3 12  1
 12 13  1
 13 14  1
  7 14  1
 14 15  1
 14 16  1
 12 17  1
 17 18  1
 17 19  1
M  END
> <Name>
Molecule58

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
57

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
448.25545

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
17

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule60
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
M  END
> <Name>
Molecule60

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
59

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
80.5135

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule63
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
  5 13  1
 13 14  2
  2 14  1
M  END
> <Name>
Molecule63

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
62

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
184.23708

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule66
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.9991    2.7132    0.0000 N   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.1295   -4.3524    0.0000 C   0  0  0
    5.5991   -4.6533    0.0000 C   0  0  0
    6.5944   -3.5310    0.0000 C   0  0  0
    6.1201   -2.1080    0.0000 C   0  0  0
    4.6506   -1.8071    0.0000 C   0  0  0
    8.0653   -3.8290    0.0000 N   0  3  0
    8.8603   -2.9301    0.0000 O   0  0  0
    8.4467   -4.9668    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
  6 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 15 18  1
 18 19  2
 18 20  1
M  CHG  2  18   1  20  -1
M  END
> <Name>
Molecule66

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
65

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.2468

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule69
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -6.2395    3.5946    0.0000 Cl  0  0  0
   -3.9014    3.7484    0.0000 C   0  0  0
   -3.9034    4.9484    0.0000 Cl  0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -1.5630    3.6021    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  5  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  1
 14 16  2
  9 16  1
 16 17  1
M  END
> <Name>
Molecule69

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
68

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
326.4331

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule71
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.3068   -2.6214    0.0000 C   0  0  0
    3.3044   -1.4214    0.0000 C   0  0  3
    4.6043   -0.6682    0.0000 C   0  0  0
    4.6043    0.8382    0.0000 O   0  0  0
    3.3044    1.5915    0.0000 C   0  0  0
    1.9924    0.8382    0.0000 C   0  0  0
    0.7168    1.5915    0.0000 C   0  0  0
   -0.5831    0.8382    0.0000 C   0  0  0
   -0.5831   -0.6682    0.0000 C   0  0  0
    0.7168   -1.4214    0.0000 C   0  0  0
    1.9924   -0.6682    0.0000 C   0  0  0
   -2.0045   -1.1298    0.0000 C   0  0  0
   -1.1904   -2.0114    0.0000 C   0  0  0
   -3.1823   -1.3595    0.0000 C   0  0  0
   -2.8792    0.0850    0.0000 C   0  0  3
   -4.0792    0.0850    0.0000 C   0  0  0
   -2.0045    1.2999    0.0000 C   0  0  0
   -1.1904    2.1815    0.0000 C   0  0  0
   -3.1823    1.5295    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
  9 12  1
 12 13  1
 12 14  1
 15 12  1
 15 16  1
 15 17  1
  8 17  1
 17 18  1
 17 19  1
M  END
> <Name>
Molecule71

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
70

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
258.39843

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule75
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -5.2049    2.6909    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
  5 14  1
 14 15  2
  2 15  1
M  END
> <Name>
Molecule75

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
74

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
200.23317

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule76
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
  6  7  1
M  END
> <Name>
Molecule76

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
75

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
104.14758

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule78
  MOLSOFT 08121118112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.5984   -2.7004    0.0000 C   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    1.5595   -2.1002    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 P   0  0  0
   -4.9395    1.3433    0.0000 O   0  0  0
   -3.8969   -0.4545    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8990   -0.7508    0.0000 C   0  0  0
    5.1976   -1.5016    0.0000 C   0  0  0
    6.4971   -0.7525    0.0000 C   0  0  0
    6.4980    0.7475    0.0000 C   0  0  0
    7.7967    1.4998    0.0000 O   0  0  0
    7.7955    3.0006    0.0000 P   0  0  0
    8.8339    3.6021    0.0000 O   0  0  0
    6.7556    3.5995    0.0000 O   0  0  0
    5.1995    1.4984    0.0000 C   0  0  0
    3.9000    0.7492    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
  9 11  1
  7 12  1
 12 13  2
  4 13  1
  2 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  1
 19 20  1
 19 21  1
 17 22  1
 22 23  2
 14 23  1
M  END
> <Name>
Molecule78

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
77

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
356.24734

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule81
  MOLSOFT 08121118112D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.9041   -8.5433    0.0000 C   0  0  0
    3.8726   -7.9301    0.0000 C   0  0  0
    3.8908   -6.4294    0.0000 N   0  0  0
    5.1982   -5.6925    0.0000 C   0  0  0
    5.2114   -4.4926    0.0000 C   0  0  0
    2.6007   -5.6625    0.0000 C   0  0  0
    2.6189   -4.1618    0.0000 C   0  0  0
    1.3288   -3.3948    0.0000 N   0  0  0
    1.3467   -1.8939    0.0000 C   0  0  0
    2.6093   -1.1574    0.0000 C   0  0  0
    2.6093    0.2736    0.0000 C   0  0  0
    1.3467    0.9890    0.0000 C   0  0  0
    1.3467    2.4620    0.0000 N   0  0  0
   -1.1153    2.4620    0.0000 C   0  0  0
   -1.9638    3.3105    0.0000 C   0  0  0
   -1.1153    0.9890    0.0000 N   0  0  0
   -2.3568    0.2736    0.0000 C   0  0  0
   -3.6404    0.9890    0.0000 C   0  0  0
   -4.9030    0.2736    0.0000 C   0  0  0
   -4.9030   -1.1574    0.0000 C   0  0  0
   -5.9436   -1.7550    0.0000 O   0  0  0
   -3.6404   -1.8939    0.0000 C   0  0  0
   -2.3568   -1.1574    0.0000 C   0  0  0
   -1.1153   -1.8939    0.0000 C   0  0  0
   -1.1153   -3.0939    0.0000 O   0  0  0
    0.1263   -1.1574    0.0000 C   0  0  0
    0.1263    0.2736    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 20 22  1
 22 23  2
 17 23  1
 23 24  1
 24 25  2
 24 26  1
  9 26  1
 26 27  2
 12 27  1
 16 27  1
M  END
> <Name>
Molecule81

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
80

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
364.44085

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule82
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.9863   -7.1749    0.0000 C   0  0  0
    1.2830   -6.2026    0.0000 C   0  0  0
    1.8954   -4.8324    0.0000 N   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
   -0.1779   -3.7398    0.0000 O   0  0  0
    1.6281   -2.2462    0.0000 N   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 N   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 S   0  0  0
   -2.6394    0.8543    0.0000 N   0  3  0
   -3.5300    0.0501    0.0000 O   0  0  0
   -2.8910    2.0276    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  7 11  1
 10 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule82

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
81

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
216.21772

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule85
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  5  7  1
M  END
> <Name>
Molecule85

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
84

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
100.11582

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule86
  MOLSOFT 08121118112D

 26 31  0  0  0  0  0  0  0  0999 V2000
   -1.7865   -4.8297    0.0000 O   0  0  0
   -1.7600   -3.6300    0.0000 C   0  0  0
   -3.2400   -2.9200    0.0000 C   0  0  0
   -3.2400   -1.4100    0.0000 C   0  0  0
   -1.7300   -0.7300    0.0000 C   0  0  0
   -1.7300    0.8100    0.0000 C   0  0  0
   -3.0600    1.5800    0.0000 C   0  0  0
   -3.0600    3.1300    0.0000 C   0  0  0
   -1.7300    3.9000    0.0000 C   0  0  0
   -1.7319    5.1000    0.0000 O   0  0  0
   -0.3900    3.1300    0.0000 C   0  0  0
    0.9300    3.9000    0.0000 C   0  0  0
    0.9294    5.1000    0.0000 O   0  0  0
    2.2700    3.1200    0.0000 C   0  0  0
    2.2700    1.5800    0.0000 C   0  0  0
    0.9300    0.8100    0.0000 C   0  0  3
    1.9705    0.2122    0.0000 O   0  0  0
    0.9400   -0.7900    0.0000 C   0  0  3
    2.3100   -1.4300    0.0000 C   0  0  3
    4.0100   -2.2100    0.0000 O   0  0  0
    2.3100   -3.0500    0.0000 C   0  0  3
    1.0300   -3.7900    0.0000 C   0  0  0
    1.0354   -4.9900    0.0000 O   0  0  0
   -0.3300   -3.0200    0.0000 C   0  0  0
   -0.3300   -1.3700    0.0000 C   0  0  0
   -0.3900    1.5800    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  2
 16 15  1
 16 17  1
 16 18  1
 18 19  1
 19 20  1
 21 20  1
 19 21  1
 21 22  1
 22 23  2
 22 24  1
  2 24  1
 24 25  2
  5 25  1
 18 25  1
 16 26  1
  6 26  1
 11 26  2
M  END
> <Name>
Molecule86

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
85

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
348.30567

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule89
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -4.4571    0.6166    0.0000 F   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 N   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 N   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
  5 14  1
 14 15  2
  2 15  1
M  END
> <Name>
Molecule89

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
88

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.19578

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule90
  MOLSOFT 08121118112D

 26 29  0  0  0  0  0  0  0  0999 V2000
    9.2053   -1.4795    0.0000 S   0  0  0
    8.6154   -2.5245    0.0000 C   0  0  3
    7.1146   -2.5384    0.0000 N   0  0  0
    6.3513   -1.2462    0.0000 C   0  0  0
    6.9413   -0.2013    0.0000 O   0  0  0
    4.8506   -1.2602    0.0000 N   0  0  0
    4.0872    0.0320    0.0000 C   0  0  3
    4.6772    1.0770    0.0000 S   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 S   0  0  0
    9.3787   -3.8167    0.0000 C   0  0  0
   10.8361   -3.9375    0.0000 N   0  0  0
   11.1780   -5.3912    0.0000 C   0  0  0
   12.5012   -6.1062    0.0000 C   0  0  0
   12.5211   -7.6258    0.0000 C   0  0  0
   11.2398   -8.3960    0.0000 C   0  0  0
    9.9072   -7.6653    0.0000 C   0  0  0
    9.8967   -6.1614    0.0000 C   0  0  0
    8.7734   -5.1773    0.0000 S   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
  9 17  1
  2 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 20 25  1
 25 26  1
 18 26  1
M  END
> <Name>
Molecule90

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
89

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
418.57926

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule94
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
    5.6741    2.1833    0.0000 C   0  0  0
    6.0398    1.0404    0.0000 C   0  0  0
    7.2125    0.7860    0.0000 O   0  0  0
    5.0302   -0.0701    0.0000 N   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    3.9021    2.5316    0.0000 O   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  0
   -3.6811    0.3133    0.0000 C   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    1.1095   -0.5221    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
  5 20  1
 20 21  2
  9 21  1
 16 21  1
M  END
> <Name>
Molecule94

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
93

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
275.30131

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule96
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -4.0376    2.5780    0.0000 O   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  0
   -3.6811    0.3133    0.0000 C   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    1.1095   -0.5221    0.0000 C   0  0  0
    5.0302   -0.0701    0.0000 N   0  3  0
    5.8374    0.8178    0.0000 O   0  0  0
    5.3959   -1.2130    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
  5 16  1
 16 17  2
  8 17  1
 12 17  1
 11 18  1
 18 19  2
 18 20  1
M  CHG  2  18   1  20  -1
M  END
> <Name>
Molecule96

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
95

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
263.24755

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule97
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  3
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  3
   -2.5978    2.7002    0.0000 O   0  0  0
    0.0058    3.0010    0.0000 N   0  3  0
   -1.0307    3.6057    0.0000 O   0  0  0
    1.0476    3.5966    0.0000 O   0  5  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  2
  5 14  1
 15 14  1
  2 15  1
 15 16  1
 13 17  1
 17 18  2
 17 19  1
M  CHG  2  17   1  19  -1
M  END
> <Name>
Molecule97

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
96

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
257.24143

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule99
  MOLSOFT 08121118112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -7.7876   -1.5212    0.0000 N   0  0  0
   -7.7817   -2.7212    0.0000 C   0  0  0
   -8.8299   -0.9266    0.0000 C   0  0  0
   -2.6030    2.9985    0.0000 C   0  0  0
   -3.9023    3.7481    0.0000 C   0  0  0
   -3.9029    5.2481    0.0000 C   0  0  0
   -2.6041    5.9986    0.0000 C   0  0  0
   -1.3048    5.2491    0.0000 C   0  0  0
   -1.3042    3.7491    0.0000 C   0  0  0
   -2.6016    7.4994    0.0000 N   0  0  0
   -1.5618    8.0984    0.0000 C   0  0  0
   -3.6400    8.1009    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 11 14  1
 14 15  1
 14 16  1
  7 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
 20 23  1
 23 24  1
 23 25  1
  6 26  1
 26 27  2
  3 27  1
M  END
> <Name>
Molecule99

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
98

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
357.49127

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule100
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 O   0  0  0
    9.0999    1.9500    0.0000 C   0  0  0
    5.2030   -1.5008    0.0000 N   0  0  0
    6.2431   -2.0994    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
  5 11  1
 11 12  2
M  END
> <Name>
Molecule100

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
99

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
174.19766

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule103
  MOLSOFT 08121118112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -7.5385    1.3328    0.0000 Cl  0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.5291   -1.3672    0.0000 N   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -5.1821   -3.0099    0.0000 O   0  0  0
   -3.8787   -3.7540    0.0000 S   0  0  0
   -3.8720   -4.9539    0.0000 O   0  0  0
   -2.8426   -3.1486    0.0000 O   0  0  0
   -2.8362   -4.3484    0.0000 O   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 10 12  2
 12 13  1
 12 14  1
 14 15  1
 15 16  1
 16 17  2
 16 18  2
 16 19  1
 14 20  2
  8 20  1
  6 21  1
 21 22  2
  2 22  1
 22 23  1
M  END
> <Name>
Molecule103

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
102

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
379.21578

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule109
  MOLSOFT 08121118112D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.0575  -10.5399    0.0000 C   0  0  0
    5.9085  -10.5419    0.0000 S   0  0  0
    5.3362  -11.5382    0.0000 O   0  0  0
    6.4849  -11.5358    0.0000 O   0  0  0
    5.1882   -9.2987    0.0000 N   0  0  0
    5.9040   -8.0527    0.0000 C   0  0  0
    5.1858   -6.8090    0.0000 C   0  0  0
    5.9037   -5.5653    0.0000 C   0  0  0
    7.3399   -5.5651    0.0000 C   0  0  0
    8.0607   -4.3220    0.0000 N   0  0  0
    9.4976   -4.3239    0.0000 C   0  0  0
   10.2273   -3.0870    0.0000 C   0  0  0
    9.5207   -1.8368    0.0000 C   0  0  0
   10.2504   -0.5998    0.0000 C   0  0  0
   11.6867   -0.6132    0.0000 C   0  0  0
   12.3932   -1.8635    0.0000 C   0  0  0
   11.6635   -3.1004    0.0000 C   0  0  0
   12.3701   -4.3506    0.0000 N   0  0  0
   11.6405   -5.5699    0.0000 C   0  0  0
   12.3469   -6.8377    0.0000 C   0  0  0
   11.6172   -8.0746    0.0000 C   0  0  0
   10.1810   -8.0613    0.0000 C   0  0  0
    9.4744   -6.8109    0.0000 C   0  0  0
   10.2043   -5.5566    0.0000 C   0  0  0
    8.0580   -6.8088    0.0000 C   0  0  0
    7.3401   -8.0525    0.0000 C   0  0  0
    8.1027   -9.2796    0.0000 N   0  3  0
    9.4980   -9.2796    0.0000 N   0  0  0
    6.7074   -9.2796    0.0000 N   0  5  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 12 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 11 24  1
 19 24  1
  9 25  1
 25 26  2
  6 26  1
 22 28  1
 27 28  2
 27 29  2
 15 31  1
 30 31  2
 30 32  2
M  CHG  4  27   1  29  -1  30   1  32  -1
M  END
> <Name>
Molecule109

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
1

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
108

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
445.4572

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
2

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule111
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    5.3295   -0.7115    0.0000 C   0  0  0
    4.2904   -0.1114    0.0000 C   0  0  0
    2.9901   -0.8608    0.0000 C   0  0  0
    2.9896   -2.0608    0.0000 Cl  0  0  0
    1.6900   -0.1100    0.0000 C   0  0  0
    1.6900    1.3200    0.0000 C   0  0  0
    0.4300    2.0400    0.0000 C   0  0  0
    0.4279    3.2400    0.0000 O   0  0  0
   -0.8200    1.3200    0.0000 C   0  0  3
   -2.0900    2.0400    0.0000 C   0  0  0
   -3.3400    1.3200    0.0000 C   0  0  3
   -3.3400   -0.1100    0.0000 C   0  0  0
   -4.3672    0.5104    0.0000 C   0  0  0
   -3.3080   -1.3096    0.0000 C   0  0  0
   -2.0900   -0.8200    0.0000 O   0  0  0
   -0.8200   -0.1100    0.0000 C   0  0  3
   -0.8241   -1.3100    0.0000 O   0  0  0
    0.4300   -0.8200    0.0000 C   0  0  0
    0.4280   -2.0200    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  9  7  1
  9 10  1
 11 10  1
  9 11  1
 11 12  1
 12 13  1
 12 14  1
 12 15  1
 16 15  1
  9 16  1
 16 17  1
 16 18  1
  5 18  1
 18 19  2
M  END
> <Name>
Molecule111

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
110

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
282.7195

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule112
  MOLSOFT 08121118112D

 33 35  0  0  0  0  0  0  0  0999 V2000
   -2.8664    3.6008    0.0000 C   0  0  0
   -3.9067    3.0027    0.0000 N   0  0  0
   -3.9091    1.5019    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 N   0  0  0
    2.5929    0.7486    0.0000 N   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0
   -5.2049    3.7560    0.0000 C   0  0  0
   -5.2047    5.2560    0.0000 C   0  0  0
   -6.5036    6.0062    0.0000 C   0  0  0
   -7.8028    5.2564    0.0000 C   0  0  0
   -7.8030    3.7564    0.0000 C   0  0  0
   -6.5041    3.0062    0.0000 C   0  0  0
   -9.1040    6.0044    0.0000 C   0  0  0
   -9.1059    7.2044    0.0000 O   0  0  0
  -10.4028    5.2523    0.0000 N   0  0  0
  -11.7040    6.0002    0.0000 C   0  0  3
  -13.0027    5.2482    0.0000 C   0  0  0
  -14.3039    5.9961    0.0000 C   0  0  0
  -15.6027    5.2440    0.0000 C   0  0  0
  -16.6431    5.8421    0.0000 O   0  0  0
  -15.6008    4.0440    0.0000 O   0  0  0
  -11.7094    7.5011    0.0000 C   0  0  0
  -12.7505    8.0979    0.0000 O   0  0  0
  -10.6722    8.1045    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
  9 11  2
 11 12  1
 12 13  1
 12 14  2
  7 14  1
 14 15  1
  4 15  2
  2 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
 19 22  1
 22 23  2
 22 24  1
 25 24  1
 25 26  1
 26 27  1
 27 28  1
 28 29  2
 28 30  1
 25 31  1
 31 32  2
 31 33  1
M  END
> <Name>
Molecule112

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
111

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
454.43927

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule115
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.9395   -1.3433    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 N   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
M  END
> <Name>
Molecule115

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
2

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
114

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
153.13538

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule117
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6384   -0.9011    0.0000 C   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    2.5984   -2.7004    0.0000 C   0  0  0
    3.6377   -2.1009    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -8.8378    3.5932    0.0000 N   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 11 17  1
  8 18  1
 18 19  2
  5 19  1
M  END
> <Name>
Molecule117

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
116

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
251.36604

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule118
  MOLSOFT 08121118112D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    5.2000    0.0000    0.0000 C   0  0  3
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
    5.2030   -1.5008    0.0000 C   0  0  0
    6.2431   -2.0994    0.0000 O   0  0  0
    4.1649   -2.1026    0.0000 O   0  0  0
    3.8969    2.2508    0.0000 C   0  0  0
    2.8568    2.8494    0.0000 O   0  0  0
    4.9351    2.8526    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
  6 11  1
 11 12  2
 11 13  1
  5 14  1
 14 15  2
 14 16  1
M  END
> <Name>
Molecule118

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
117

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
234.1602

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule126
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  5  7  1
M  END
> <Name>
Molecule126

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
125

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
104.06146

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule132
  MOLSOFT 08121118112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    9.4246    0.4109    0.0000 O   0  0  0
   10.0295   -0.6641    0.0000 C   0  0  3
   11.5722   -0.6807    0.0000 C   0  0  0
    9.2430   -1.9913    0.0000 C   0  0  3
    9.8479   -3.0663    0.0000 O   0  0  0
    7.7005   -1.9747    0.0000 C   0  0  3
    7.0956   -0.8997    0.0000 O   0  0  0
    6.9140   -3.3019    0.0000 C   0  0  3
    7.5189   -4.3768    0.0000 O   0  0  0
    5.3713   -3.2853    0.0000 C   0  0  0
    4.7425   -4.3465    0.0000 O   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  4  6  1
  6  7  1
  6  8  1
  8  9  1
  8 10  1
 10 11  2
  3 13  1
 12 13  2
 12 14  2
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule132

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
131

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
205.16864

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule133
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    7.2450   -6.3255    0.0000 C   0  0  0
    6.0699   -6.0824    0.0000 C   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
  7 15  2
 10 15  1
M  END
> <Name>
Molecule133

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
132

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
220.33384

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule135
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -3.0008    0.0000 S   0  0  0
   -1.0388   -3.6015    0.0000 O   0  0  0
    1.0394   -3.6005    0.0000 O   0  0  0
    0.0006   -4.2008    0.0000 O   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  2
  8 11  1
  5 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule135

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
134

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
217.19918

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule138
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -4.6549    0.8867    0.0000 O   0  5  0
   -3.6187    1.4919    0.0000 N   0  3  0
   -3.6251    2.6919    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.0907   -2.3426    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    4.0872    0.0382    0.0000 C   0  0  0
    4.6738    1.0851    0.0000 Cl  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.0825    2.3453    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  1
 10 13  1
 13 14  2
 13 15  1
  7 15  1
 15 16  2
  4 16  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule138

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
137

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.6

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule141
  MOLSOFT 08121118112D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.2253   -8.1139    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    1.2956   -3.7547    0.0000 O   0  0  0
    1.2951   -5.2556    0.0000 C   0  0  0
    0.2561   -5.8559    0.0000 O   0  0  0
    2.3344   -5.8556    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
  6 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 16 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 19 24  1
M  END
> <Name>
Molecule141

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
140

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
327.37434

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule143
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6380   -2.1004    0.0000 N   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -3.0008    0.0000 C   0  0  0
    0.0000   -4.2008    0.0000 N   0  0  0
  1  2  3
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  3
M  END
> <Name>
Molecule143

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
142

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
128.13076

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule144
  MOLSOFT 08121118112D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.8969    0.4545    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    4.9395   -1.3433    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 N   0  0  0
   -1.3039    3.7494    0.0000 N   0  3  0
   -2.3421    3.1476    0.0000 O   0  5  0
   -1.3070    5.2502    0.0000 C   0  0  0
   -2.6061    6.0003    0.0000 C   0  0  0
   -2.6061    7.5003    0.0000 C   0  0  0
   -1.3071    8.2503    0.0000 C   0  0  0
   -1.3071    9.4503    0.0000 C   0  0  0
   -0.0080    7.5003    0.0000 C   0  0  0
    1.2933    8.2481    0.0000 N   0  0  0
    2.5920    7.4959    0.0000 C   0  0  0
    3.6324    8.0938    0.0000 O   0  0  0
    2.5899    6.2959    0.0000 C   0  0  0
   -0.0080    6.0003    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
  7 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 18 20  1
 20 21  1
 21 22  1
 22 23  2
 22 24  1
 20 25  2
 15 25  1
M  CHG  2  13   1  14  -1
M  END
> <Name>
Molecule144

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
2

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
143

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
340.3764

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule145
  MOLSOFT 08121118112D

 43 47  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -3.6375   -0.9049    0.0000 O   0  0  0
   -2.5951   -3.0039    0.0000 O   0  0  0
   -3.8933   -3.7570    0.0000 C   0  0  0
   -4.2368   -5.1800    0.0000 C   0  0  0
   -5.6857   -4.7918    0.0000 N   0  0  0
   -5.2974   -3.3429    0.0000 C   0  0  0
   -6.9811   -5.5374    0.0000 C   0  0  0
   -8.2796   -4.7848    0.0000 C   0  0  0
   -8.2803   -3.2848    0.0000 C   0  0  0
   -9.5796   -2.5353    0.0000 C   0  0  0
  -10.8784   -3.2858    0.0000 C   0  0  0
  -10.8778   -4.7858    0.0000 C   0  0  0
   -9.5785   -5.5353    0.0000 C   0  0  0
   -6.9827   -7.0382    0.0000 C   0  0  0
   -5.6859   -7.7923    0.0000 C   0  0  0
   -5.6905   -9.2923    0.0000 C   0  0  0
   -6.9919  -10.0383    0.0000 C   0  0  0
   -8.2886   -9.2843    0.0000 C   0  0  0
   -8.2840   -7.7843    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -3.0008    0.0000 C   0  0  0
   -1.2978   -3.7529    0.0000 C   0  0  0
   -1.2955   -5.2529    0.0000 C   0  0  0
    0.0048   -6.0009    0.0000 C   0  0  0
    1.3026   -5.2488    0.0000 C   0  0  0
    1.3002   -3.7488    0.0000 C   0  0  0
    2.6051   -5.9945    0.0000 N   0  3  0
    3.6425   -5.3913    0.0000 O   0  0  0
    2.6091   -7.1945    0.0000 O   0  5  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  1
  8 10  2
 10 11  1
 11 12  1
 11 13  2
 13 14  1
 14 15  2
 14 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 17 20  1
 19 21  1
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 22 27  1
 21 28  1
 28 29  2
 29 30  1
 30 31  2
 31 32  1
 32 33  2
 28 33  1
 34 13  1
 34  7  1
 34 35  1
 35 36  2
 36 37  1
 37 38  2
 38 39  1
 39 40  2
 35 40  1
 39 41  1
 41 42  2
 41 43  1
M  CHG  2  41   1  43  -1
M  END
> <Name>
Molecule145

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
144

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
582.64626

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule151
  MOLSOFT 08121118112D

 42 41  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.7998    0.0000    0.0000 C   0  0  0
   22.0998    0.7500    0.0000 C   0  0  0
   23.3998    0.0000    0.0000 N   0  0  0
   24.6998    0.7500    0.0000 C   0  0  0
   24.6998    1.9500    0.0000 O   0  0  0
   25.9998    0.0000    0.0000 C   0  0  0
   27.2998    0.7500    0.0000 C   0  0  0
   28.5998    0.0000    0.0000 C   0  0  0
   29.8998    0.7500    0.0000 C   0  0  0
   31.1998    0.0000    0.0000 C   0  0  0
   32.4998    0.7500    0.0000 C   0  0  0
   33.7997    0.0000    0.0000 C   0  0  0
   35.0997    0.7500    0.0000 C   0  0  0
   36.3997    0.0000    0.0000 C   0  0  0
   37.6997    0.7500    0.0000 C   0  0  0
   38.9997    0.0000    0.0000 C   0  0  0
   40.2997    0.7500    0.0000 C   0  0  0
   41.5997    0.0000    0.0000 C   0  0  0
   42.8997    0.7500    0.0000 C   0  0  0
   44.1997    0.0000    0.0000 C   0  0  0
   45.4997    0.7500    0.0000 C   0  0  0
   46.7996    0.0000    0.0000 C   0  0  0
   48.0996    0.7500    0.0000 C   0  0  0
   49.3996    0.0000    0.0000 C   0  0  0
   50.6996    0.7500    0.0000 C   0  0  0
   51.7390    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  2
 20 22  1
 22 23  1
 23 24  1
 24 25  1
 25 26  1
 26 27  1
 27 28  1
 28 29  1
 29 30  1
 30 31  1
 31 32  1
 32 33  1
 33 34  2
 34 35  1
 35 36  1
 36 37  1
 37 38  1
 38 39  1
 39 40  1
 40 41  1
 41 42  1
M  END
> <Name>
Molecule151

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
150

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
590.06136

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule152
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -2.3427   -5.8000    0.0000 C   0  0  0
   -1.3008   -6.3954    0.0000 C   0  0  0
   -1.3259   -7.5951    0.0000 C   0  0  0
    0.1991   -6.3834    0.0000 O   0  0  0
   -0.5605   -5.1818    0.0000 C   0  0  3
   -0.5694   -3.6810    0.0000 C   0  0  0
    0.7255   -2.9221    0.0000 O   0  0  0
    0.7168   -1.4214    0.0000 C   0  0  0
    1.9924   -0.6682    0.0000 C   0  0  0
    3.3044   -1.4214    0.0000 O   0  0  0
    4.6043   -0.6682    0.0000 C   0  0  0
    5.6440   -1.2674    0.0000 O   0  0  0
    4.6043    0.8382    0.0000 C   0  0  0
    3.3044    1.5915    0.0000 C   0  0  0
    1.9924    0.8382    0.0000 C   0  0  0
    0.7168    1.5915    0.0000 C   0  0  0
   -0.5831    0.8382    0.0000 C   0  0  0
   -2.0045    1.2999    0.0000 C   0  0  0
   -2.8792    0.0850    0.0000 C   0  0  0
   -2.0045   -1.1298    0.0000 O   0  0  0
   -0.5831   -0.6682    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  5  4  1
  5  2  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
  9 15  1
 15 16  2
 16 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  1
  8 21  1
 17 21  2
M  END
> <Name>
Molecule152

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
151

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
286.27936

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule153
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.5969   -1.5008    0.0000 C   0  0  0
    1.5568   -2.0994    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  3  0
    4.9394    0.1503    0.0000 O   0  0  0
    3.9000    1.9500    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  6  8  1
M  CHG  2   6   1   8  -1
M  END
> <Name>
Molecule153

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
152

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
117.14633

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule154
  MOLSOFT 08121118112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    5.9752   -5.7969    0.0000 C   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.4530   -2.0330    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.1812    2.6271    0.0000 C   0  0  0
    1.3808    3.5211    0.0000 O   0  0  0
    3.6500    2.9355    0.0000 C   0  0  0
    4.1182    4.3614    0.0000 C   0  0  0
    5.2926    4.6080    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
   -3.6187   -1.4919    0.0000 N   0  3  0
   -3.6251   -2.6919    0.0000 O   0  0  0
   -4.6549   -0.8867    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  1
 13 14  1
  9 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  7 20  1
 15 20  1
 18 21  1
 21 22  2
 21 23  1
M  CHG  2  21   1  23  -1
M  END
> <Name>
Molecule154

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
153

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
335.37818

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule156
  MOLSOFT 08121118112D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -2.8773   -3.1970    0.0000 O   0  5  0
   -3.5565   -2.2077    0.0000 N   0  3  0
   -4.7528   -2.3016    0.0000 O   0  0  0
   -2.9074   -0.8526    0.0000 C   0  0  0
   -3.8474    0.4372    0.0000 C   0  0  0
   -2.8418    1.7488    0.0000 C   0  0  0
   -1.5084    1.7051    0.0000 C   0  0  0
   -0.7433    2.9949    0.0000 C   0  0  0
    0.7651    2.9949    0.0000 C   0  0  0
    1.5084    1.6832    0.0000 C   0  0  0
    2.9511    1.6395    0.0000 C   0  0  0
    3.8256    0.4372    0.0000 C   0  0  0
    3.0604   -0.8526    0.0000 C   0  0  0
    1.4865   -0.9181    0.0000 C   0  0  0
    0.7214   -2.2079    0.0000 C   0  0  0
    1.4428   -3.5195    0.0000 C   0  0  0
    0.7214   -4.8311    0.0000 C   0  0  0
   -0.7870   -4.7874    0.0000 C   0  0  0
   -1.5302   -3.4758    0.0000 C   0  0  0
   -0.7651   -2.2079    0.0000 C   0  0  0
   -1.5084   -0.8963    0.0000 C   0  0  0
   -0.7433    0.3935    0.0000 C   0  0  0
    0.7433    0.3716    0.0000 C   0  0  0
    3.8511   -2.1286    0.0000 N   0  3  0
    5.0506   -2.0917    0.0000 O   0  0  0
    3.2837   -3.1860    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 15 20  1
 20 21  2
  4 21  1
 21 22  1
  7 22  1
 22 23  2
 10 23  1
 14 23  1
 13 24  1
 24 25  2
 24 26  1
M  CHG  4   1  -1   2   1  24   1  26  -1
M  END
> <Name>
Molecule156

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
155

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
342.30439

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
5

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule158
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -1.5627    3.6028    0.0000 O   0  0  0
   -2.6009    3.0010    0.0000 C   0  0  0
   -3.6410    3.5995    0.0000 O   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -4.9360    1.3500    0.0000 Cl  0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -4.9360   -1.3500    0.0000 Cl  0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 Cl  0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 Br  0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    4.9360   -1.3500    0.0000 O   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 Br  0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  7  9  2
  9 10  1
  9 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  1
 16 18  2
 18 19  1
 18 20  1
 20 21  2
 13 21  1
 21 22  1
 22 23  2
 22 24  1
  4 24  1
 11 24  2
M  END
> <Name>
Molecule158

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
157

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
517.33761

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule162
  MOLSOFT 08121118112D

 23 28  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    1.2963    2.2453    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  3
   -2.5981    1.5000    0.0000 C   0  0  3
   -2.9095    2.9665    0.0000 C   0  0  0
   -2.1975    4.3411    0.0000 C   0  0  0
   -2.9473    5.6403    0.0000 C   0  0  0
   -4.4473    5.6404    0.0000 C   0  0  0
   -5.2819    4.3363    0.0000 C   0  0  0
   -6.7736    4.1795    0.0000 C   0  0  0
   -7.3837    2.8092    0.0000 C   0  0  0
   -6.5020    1.5956    0.0000 C   0  0  0
   -5.0114    1.7529    0.0000 C   0  0  0
   -4.4013    3.1233    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
 10  9  1
 10 11  1
 11  6  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 10 20  1
 20 21  2
 12 21  1
 16 21  1
 22  7  1
  2 22  1
 22 23  1
M  END
> <Name>
Molecule162

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
161

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
304.33924

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule166
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -2.5030    2.7388    0.0000 Cl  0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 O   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
  2 14  1
  6 14  2
M  END
> <Name>
Molecule166

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
165

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
202.63638

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule167
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
    3.2968    3.7367    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  0
    0.8030   -0.3650    0.0000 C   0  0  0
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  2  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  9 18  1
 13 18  1
M  END
> <Name>
Molecule167

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
166

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
230.30376

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule168
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
M  END
> <Name>
Molecule168

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
167

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
72.14878

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule170
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    8.8387   -0.8872    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    5.2024   -2.6932    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
 14 16  1
M  CHG  2  14   1  16  -1
M  END
> <Name>
Molecule170

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
169

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
223.22522

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule172
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    9.8607   -3.0536    0.0000 N   0  0  0
    9.2581   -1.9827    0.0000 C   0  0  3
   10.0416   -0.6605    0.0000 C   0  0  0
   11.5784   -0.6770    0.0000 C   0  0  0
    7.7213   -1.9661    0.0000 C   0  0  0
    7.0948   -3.0233    0.0000 O   0  0  0
    7.1187   -0.8952    0.0000 O   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  2  1  1
  2  3  1
  3  4  1
  2  5  1
  5  6  2
  5  7  1
  4  9  1
  8  9  2
  8 10  2
M  CHG  2   8   1  10  -1
M  END
> <Name>
Molecule172

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1
1

> <HansenIndex>
171
6285

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
144.13192

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule174
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.4838   -9.4648    0.0000 C   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    7.5257   -7.6666    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
M  END
> <Name>
Molecule174

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
173

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
218.29152

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule178
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -3.0008    0.0000 S   0  0  0
   -1.0388   -3.6015    0.0000 O   0  0  0
    1.0394   -3.6005    0.0000 O   0  0  0
    0.0006   -4.2008    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  2
  8 11  1
M  END
> <Name>
Molecule178

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
177

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
171.21686

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule182
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.8264   -2.1154    0.0000 Cl  0  0  0
    1.6332   -2.2426    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    2.3548    0.7651    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 N   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -2.3548    0.7651    0.0000 O   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.9414   -0.8890    0.0000 Cl  0  0  0
   -0.2457   -2.1212    0.0000 Cl  0  0  0
    1.1470   -3.3397    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  7  9  1
  3  9  1
  9 10  1
  9 11  1
  2 12  1
M  END
> <Name>
Molecule182

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
181

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
248.87894

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
8

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule187
  MOLSOFT 08121118112D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    2.8509   -5.8560    0.0000 C   0  0  0
    3.8889   -6.4578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988   -1.5004    0.0000 C   0  0  0
   -3.6384   -0.9011    0.0000 F   0  0  0
   -2.5984   -2.7004    0.0000 F   0  0  0
   -3.6377   -2.1009    0.0000 F   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  2
 10 11  1
 11 12  1
 11 13  2
 13 14  1
 13 15  1
 15 16  2
  9 16  1
 15 17  1
 17 18  1
 17 19  1
 17 20  1
M  END
> <Name>
Molecule187

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
186

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
310.74302

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule190
  MOLSOFT 08121118112D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -2.3700    2.0300    0.0000 C   0  0  0
   -2.3700    0.8300    0.0000 C   0  0  3
   -3.7200    1.6000    0.0000 C   0  0  0
   -5.0500    0.8300    0.0000 C   0  0  0
   -5.0500   -0.6900    0.0000 C   0  0  0
   -3.7200   -1.4500    0.0000 C   0  0  3
   -2.6678   -2.0270    0.0000 C   0  0  0
   -2.3700   -0.6900    0.0000 C   0  0  3
   -1.0200   -1.4500    0.0000 C   0  0  0
    0.3100   -0.6900    0.0000 C   0  0  0
    0.3100    0.8300    0.0000 C   0  0  3
    1.6600    1.6000    0.0000 C   0  0  0
    1.6600    3.1200    0.0000 C   0  0  3
    1.0379    2.0939    0.0000 O   0  0  0
    0.3100    3.8900    0.0000 C   0  0  0
   -1.0200    3.1200    0.0000 C   0  0  0
   -1.0200    1.6000    0.0000 C   0  0  3
    2.9500    2.2900    0.0000 C   0  0  3
    4.3600    2.8200    0.0000 C   0  0  0
    4.2300    1.3400    0.0000 O   0  0  0
    1.9100    0.5700    0.0000 C   0  0  0
   -5.0222   -2.1531    0.0000 C   0  0  0
   -6.0598   -1.5503    0.0000 O   0  0  0
   -5.0259   -3.3531    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  2  8  1
  8  9  1
  9 10  1
 11 10  1
 11 12  1
 13 12  1
 13 14  1
 13 15  1
 15 16  1
 17 16  1
  2 17  1
 11 17  1
 13 18  1
 18 19  1
 19 20  1
 18 20  1
 18 21  1
 11 21  1
  6 22  1
 22 23  2
 22 24  1
M  END
> <Name>
Molecule190

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
189

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
334.44979

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
12

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule192
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    2.5159    3.8000    0.0000 C   0  0  0
    2.5200    2.6000    0.0000 C   0  0  3
    1.2600    1.8600    0.0000 C   0  0  3
    1.2600    0.4000    0.0000 C   0  0  0
    0.0000   -0.3300    0.0000 N   0  0  0
   -1.2800    0.4000    0.0000 C   0  0  0
   -2.5200   -0.3300    0.0000 C   0  0  0
   -3.7800    0.4000    0.0000 C   0  0  0
   -3.7800    1.8600    0.0000 C   0  0  0
   -2.5200    2.6000    0.0000 C   0  0  0
   -1.2800    1.8600    0.0000 C   0  0  0
    2.5200   -0.3300    0.0000 N   0  0  0
    2.5159   -1.5300    0.0000 C   0  0  0
    3.8000    0.4000    0.0000 C   0  0  0
    5.0500   -0.3600    0.0000 C   0  0  0
    6.3600    0.4000    0.0000 C   0  0  0
    6.3600    1.8600    0.0000 C   0  0  0
    7.3911    2.4739    0.0000 C   0  0  0
    5.0500    2.5700    0.0000 C   0  0  0
    3.8000    1.8600    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  3 11  1
  6 11  1
  4 12  1
 12 13  1
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  2
  2 20  1
 14 20  1
M  END
> <Name>
Molecule192

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
191

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
262.34891

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule196
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -1.1105   -4.4061    0.0000 O   0  5  0
   -2.1451   -3.7981    0.0000 N   0  3  0
   -3.1887   -4.3905    0.0000 O   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -0.8477    2.9320    0.0000 N   0  3  0
   -0.8544    4.1320    0.0000 O   0  0  0
   -1.8838    2.3266    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  8 17  1
 12 17  1
 16 18  1
 18 19  2
 18 20  1
M  CHG  4   1  -1   2   1  18   1  20  -1
M  END
> <Name>
Molecule196

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
195

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.22431

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule197
  MOLSOFT 08121118112D

 20 20  0  0  0  0  0  0  0  0999 V2000
    8.8387   -0.8872    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  0
   -2.6109   -7.4996    0.0000 C   0  0  0
   -3.6510   -8.0981    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
 14 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
M  END
> <Name>
Molecule197

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
196

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
278.34348

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule201
  MOLSOFT 08121118112D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 O   0  0  0
   -5.2003    1.4932    0.0000 N   0  0  0
   -6.4990    0.7409    0.0000 O   0  0  0
   -7.8003    1.4887    0.0000 C   0  0  0
   -9.0990    0.7364    0.0000 C   0  0  0
  -10.4007    1.4818    0.0000 C   0  0  0
  -11.6971    0.7273    0.0000 C   0  0  0
  -11.6919   -0.7727    0.0000 C   0  0  0
  -10.3903   -1.5182    0.0000 C   0  0  0
   -9.0939   -0.7637    0.0000 C   0  0  0
   -5.2060    2.9940    0.0000 C   0  0  0
   -4.1689    3.5976    0.0000 O   0  0  0
   -6.5082    3.7403    0.0000 C   0  0  0
   -6.5161    5.2403    0.0000 C   0  0  0
   -7.8190    5.9835    0.0000 C   0  0  0
   -9.1141    5.2268    0.0000 C   0  0  0
   -9.1063    3.7268    0.0000 C   0  0  0
   -7.8034    2.9836    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 10 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
 13 22  1
 22 23  2
 22 24  1
 24 25  2
 25 26  1
 26 27  2
 27 28  1
 28 29  2
 24 29  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule201

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
200

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
392.36154

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule202
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  7  9  2
  3  9  1
M  END
> <Name>
Molecule202

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
201

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
123.15246

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule205
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
M  END
> <Name>
Molecule205

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
205

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
150.1778

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule212
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -3.0008    0.0000 C   0  0  0
    0.0000   -4.2008    0.0000 N   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  3
  5 10  1
 10 11  2
 10 12  1
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule212

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
212

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
163.1335

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule216
  MOLSOFT 08121118112D

 48 51  0  0  0  0  0  0  0  0999 V2000
    6.2391   -3.5940    0.0000 C   0  0  0
    5.1998   -2.9940    0.0000 C   0  0  0
    4.1608   -3.5944    0.0000 O   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  3
    3.8990   -0.7455    0.0000 N   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -6.4987    3.7473    0.0000 N   0  0  0
   -6.4990    5.2481    0.0000 N   0  0  0
   -7.7984    5.9992    0.0000 C   0  0  3
   -9.0967    5.2463    0.0000 C   0  0  0
   -9.0952    4.0463    0.0000 O   0  0  0
  -10.1369    5.8446    0.0000 C   0  0  0
   -7.7986    7.5000    0.0000 C   0  0  0
   -6.7593    8.0998    0.0000 O   0  0  0
   -9.0980    8.2510    0.0000 N   0  0  0
   -9.0983    9.7518    0.0000 C   0  0  0
   -7.7978   10.4995    0.0000 C   0  0  0
   -7.7950   11.9995    0.0000 C   0  0  0
   -9.0926   12.7519    0.0000 C   0  0  0
   -9.0904   13.9519    0.0000 C   0  0  0
  -10.3931   12.0043    0.0000 C   0  0  0
  -10.3959   10.5043    0.0000 C   0  0  0
  -11.4362    9.9063    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -6.2352    0.8946    0.0000 Cl  0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    6.4969    0.4591    0.0000 O   0  0  0
    7.8003   -1.4887    0.0000 N   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    9.0939    0.7637    0.0000 C   0  0  0
   10.3903    1.5181    0.0000 C   0  0  0
   11.6919    0.7726    0.0000 C   0  0  0
   12.7291    1.3762    0.0000 C   0  0  0
   11.6971   -0.7274    0.0000 C   0  0  0
   10.4007   -1.4818    0.0000 C   0  0  0
   10.4049   -2.6818    0.0000 C   0  0  0
  1  2  1
  2  3  2
  4  2  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 10 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 20 19  1
 20 21  1
 21 22  2
 21 23  1
 20 24  1
 24 25  2
 24 26  1
 26 27  1
 27 28  2
 28 29  1
 29 30  2
 30 31  1
 30 32  1
 32 33  2
 27 33  1
 33 34  1
 17 35  1
 35 36  1
 35 37  2
 14 37  1
  4 38  1
 38 39  2
 38 40  1
 40 41  1
 41 42  2
 42 43  1
 43 44  2
 44 45  1
 44 46  1
 46 47  2
 41 47  1
 47 48  1
M  END
> <Name>
Molecule216

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
2

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
216

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
685.59896

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule219
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.7889    0.0269    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -3.3560    1.3452    0.0000 Cl  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.3560   -1.3452    0.0000 Cl  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 S   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  8 10  1
 10 11  2
  4 11  1
 11 12  1
  2 12  1
M  END
> <Name>
Molecule219

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
219

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
219.09106

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule224
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.1385   -3.3418    0.0000 Cl  0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    2.3548    0.7651    0.0000 Br  0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 O   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  4  6  1
  6  7  2
  6  8  1
  8  9  1
  3  9  1
M  END
> <Name>
Molecule224

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
224

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
211.44106

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule229
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 S   0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0
   -3.6383    2.0999    0.0000 O   0  0  0
   -2.5998    3.0012    0.0000 N   0  0  0
   -3.8995    3.7516    0.0000 C   0  0  0
   -4.9385    3.1513    0.0000 O   0  0  0
   -3.9005    5.2525    0.0000 N   0  0  0
   -5.2002    6.0029    0.0000 C   0  0  0
   -5.3411    7.4834    0.0000 N   0  0  0
   -6.8090    7.7923    0.0000 C   0  0  0
   -7.5563    6.4917    0.0000 C   0  0  0
   -6.5503    5.3790    0.0000 S   0  0  0
   -9.0457    6.3289    0.0000 N   0  3  0
   -9.5300    5.2310    0.0000 O   0  0  0
   -9.7548    7.2970    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  8 10  2
  8 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 15 19  1
 18 20  1
 20 21  2
 20 22  1
M  CHG  2  20   1  22  -1
M  END
> <Name>
Molecule229

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
229

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
342.3509

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule230
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 S   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
  1  2  2  3
  2  3  1
  2  4  1
  4  5  2
  4  6  1
M  END
> <Name>
Molecule230

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
230

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
108.11966

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule232
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.1541   -0.9053    0.0000 C   0  0  0
    5.1933   -1.5053    0.0000 C   0  0  0
    6.2324   -0.9050    0.0000 O   0  0  0
    5.1929   -3.0062    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Br  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    2.8509   -5.8560    0.0000 O   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    5.1895   -7.5109    0.0000 C   0  0  0
    6.4885   -8.2610    0.0000 C   0  0  0
    7.7875   -7.5110    0.0000 C   0  0  0
    7.7876   -6.0110    0.0000 C   0  0  0
    6.4885   -5.2610    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
  5 15  1
 15 16  2
 15 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
M  END
> <Name>
Molecule232

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
232

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
364.19066

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule233
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3238   -0.1256    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 P   0  0  0
    1.2709   -1.9497    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 P   0  0  0
    1.0531    2.0753    0.0000 C   0  0  0
   -1.0530    2.0754    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 P   0  0  0
   -2.3238   -0.1256    0.0000 C   0  0  0
   -1.2708   -1.9497    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  5  7  1
  5  8  1
  8  9  1
  9 10  1
  9 11  1
  9 12  1
  2 12  1
M  END
> <Name>
Molecule233

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
233

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
231.19614

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule234
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.7393    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  1
 12 13  2
M  END
> <Name>
Molecule234

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
234

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
186.24812

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule240
  MOLSOFT 08121118112D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -6.2488    8.0983    0.0000 C   0  0  0
   -5.2087    7.4998    0.0000 C   0  0  0
   -5.2057    5.9989    0.0000 N   0  3  0
   -6.2438    5.3971    0.0000 O   0  5  0
   -6.5331    6.7597    0.0000 C   0  0  0
   -7.5707    6.1571    0.0000 C   0  0  0
   -3.9048    5.2504    0.0000 C   0  0  0
   -3.9017    3.7496    0.0000 C   0  0  0
   -2.6009    3.0010    0.0000 N   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.6009   -3.0010    0.0000 C   0  0  0
   -3.6410   -3.5995    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 S   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  1
  5  6  1
  3  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 13 16  1
 16 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
 23 24  1
 24 25  2
 24 26  1
 10 26  1
 16 26  2
M  CHG  2   3   1   4  -1
M  END
> <Name>
Molecule240

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
240

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
372.48115

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule241
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -1.7652    3.7335    0.0000 C   0  0  0
   -1.7594    2.5335    0.0000 O   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  0
    3.2968    3.7367    0.0000 O   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  0
    0.8030   -0.3650    0.0000 C   0  0  0
    0.8212   -1.8067    0.0000 C   0  0  0
    1.8698   -2.3902    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  1
  5 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 15 20  1
 20 21  2
  3 21  1
 11 21  1
M  END
> <Name>
Molecule241

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
241

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.32913

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule242
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.9395   -1.3433    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 10 12  1
M  END
> <Name>
Molecule242

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
242

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
165.18914

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule243
  MOLSOFT 08121118112D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -3.9101    2.6992    0.0000 O   0  0  0
   -3.9106    1.4992    0.0000 S   0  0  0
   -4.9503    0.9000    0.0000 O   0  0  0
   -4.9495    2.0999    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.8942   -1.4964    0.0000 O   0  0  0
    5.1929   -0.7441    0.0000 C   0  0  0
    6.4925   -1.4881    0.0000 C   0  0  0
    7.7947   -0.7179    0.0000 C   0  0  0
    7.7878    0.7791    0.0000 C   0  0  0
    9.0809    1.5334    0.0000 C   0  0  0
    9.0740    3.0304    0.0000 C   0  0  0
    7.7739    3.7732    0.0000 C   0  0  0
    6.4808    3.0189    0.0000 C   0  0  0
    6.4877    1.5218    0.0000 C   0  0  0
    5.1946    0.7675    0.0000 C   0  0  0
   10.3703    3.7868    0.0000 S   0  0  0
   11.4127    3.1922    0.0000 O   0  0  0
   10.3645    4.9868    0.0000 O   0  0  0
   11.4065    4.3920    0.0000 O   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 15 20  1
 20 21  2
 12 21  1
 17 22  1
 22 23  2
 22 24  2
 22 25  1
 10 26  1
 26 27  2
 27 28  1
  8 28  1
 28 29  2
  5 29  1
M  END
> <Name>
Molecule243

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
243

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
430.45095

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule257
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -4.6549    0.8867    0.0000 O   0  0  0
   -3.6187    1.4919    0.0000 C   0  0  0
   -3.6267    2.9927    0.0000 C   0  0  3
   -4.3805    4.1979    0.0000 C   0  0  0
   -2.8805    4.2027    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  2
  3  2  1
  3  4  1
  4  5  1
  3  5  1
  2  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  1
  9 13  1
 13 14  2
  6 14  1
M  END
> <Name>
Molecule257

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
257

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
192.16812

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule259
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -4.8400    0.7676    0.0000 C   0  0  0
   -3.6400    0.7700    0.0000 C   0  0  3
   -2.8300    1.9500    0.0000 C   0  0  0
   -1.4700    1.6100    0.0000 C   0  0  0
   -0.2600    2.3800    0.0000 C   0  0  0
   -0.2600    3.5800    0.0000 O   0  0  0
    0.9500    1.6100    0.0000 C   0  0  0
    2.0019    2.1875    0.0000 C   0  0  0
    0.9500    0.0000    0.0000 C   0  0  0
    2.2900   -0.6600    0.0000 C   0  0  3
    2.8400   -1.8400    0.0000 C   0  0  3
    2.0200   -3.2800    0.0000 C   0  0  0
    0.5400   -3.4500    0.0000 C   0  0  0
   -0.5300   -2.4400    0.0000 C   0  0  0
   -1.6675   -2.8221    0.0000 C   0  0  0
   -0.2600   -0.8300    0.0000 C   0  0  0
   -1.4700    0.0000    0.0000 C   0  0  0
   -2.8300   -0.4000    0.0000 C   0  0  0
   -3.2297   -1.5315    0.0000 O   0  0  0
    3.7900    0.1800    0.0000 C   0  0  0
    3.4614    1.3341    0.0000 C   0  0  0
    4.9646   -0.0656    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  7  9  2
 10  9  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 14 16  1
  9 16  1
 16 17  2
  4 17  1
 17 18  1
  2 18  1
 18 19  2
 11 20  1
 10 20  1
 20 21  1
 20 22  1
M  END
> <Name>
Molecule259

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
259

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
296.40336

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule262
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3070   -5.2502    0.0000 S   0  0  0
   -2.3471   -5.8487    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
M  END
> <Name>
Molecule262

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
263

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
183.27062

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule264
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.3606   -2.8684    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  3
    2.0825    2.3453    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -3.3560    1.3452    0.0000 O   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    4.0896    0.0290    0.0000 C   0  0  0
    4.9234    1.2700    0.0000 C   0  0  0
    6.4199    1.1671    0.0000 C   0  0  0
    7.0791   -0.1803    0.0000 C   0  0  0
    8.2762   -0.2625    0.0000 O   0  0  0
    6.2418   -1.4248    0.0000 C   0  0  0
    4.7453   -1.3220    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  5  4  1
  5  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  1
  9 11  2
 11 12  1
 12 13  2
  3 13  1
  7 13  1
  4 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  2
 14 20  1
M  END
> <Name>
Molecule264

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
265

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
266.33432

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule266
  MOLSOFT 08121118112D

 34 35  0  0  0  0  0  0  0  0999 V2000
  -11.4579  -13.3550    0.0000 C   0  0  0
  -10.4170  -12.7579    0.0000 C   0  0  0
   -9.3796  -13.3611    0.0000 C   0  0  0
  -10.4119  -11.2571    0.0000 C   0  0  0
   -9.1100  -10.5103    0.0000 C   0  0  0
   -9.1049   -9.0095    0.0000 C   0  0  0
   -7.8031   -8.2627    0.0000 C   0  0  3
   -6.7657   -8.8659    0.0000 C   0  0  0
   -7.7980   -6.7618    0.0000 C   0  0  0
   -6.4962   -6.0150    0.0000 C   0  0  0
   -6.4911   -4.5142    0.0000 C   0  0  0
   -5.1893   -3.7674    0.0000 C   0  0  3
   -4.1519   -4.3706    0.0000 C   0  0  0
   -5.1842   -2.2666    0.0000 C   0  0  0
   -3.8824   -1.5198    0.0000 C   0  0  0
   -3.8773   -0.0189    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  3
   -2.5784    1.9482    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.8942   -1.4964    0.0000 O   0  0  0
    5.1929   -0.7441    0.0000 C   0  0  0
    6.2333   -1.3420    0.0000 O   0  0  0
    5.1908    0.4559    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    3.6321    1.3486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  1
 10 11  1
 12 11  1
 12 13  1
 12 14  1
 14 15  1
 15 16  1
 17 16  1
 17 18  1
 17 19  1
 19 20  1
 20 21  1
 21 22  2
 22 23  1
 22 24  1
 24 25  1
 25 26  1
 26 27  2
 26 28  1
 24 29  2
 29 30  1
 29 31  1
 31 32  1
 31 33  2
 21 33  1
 33 34  1
 17 34  1
M  END
> <Name>
Molecule266

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
267

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
472.74277

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule271
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -6.2395    3.5946    0.0000 O   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
   -6.4939    0.7411    0.0000 N   0  3  0
   -6.4903   -0.4589    0.0000 O   0  0  0
   -7.5351    1.3377    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
  5 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 11 17  1
 16 18  1
 18 19  2
 18 20  1
M  CHG  4   8   1  10  -1  18   1  20  -1
M  END
> <Name>
Molecule271

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
272

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.20171

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule272
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -2.5951   -3.0039    0.0000 O   0  0  0
   -3.8933   -3.7570    0.0000 C   0  0  0
   -4.9336   -3.1588    0.0000 O   0  0  0
   -3.8912   -5.2578    0.0000 C   0  0  0
   -5.1876   -6.0124    0.0000 C   0  0  0
   -5.1824   -7.5124    0.0000 C   0  0  0
   -3.8808   -8.2579    0.0000 C   0  0  0
   -2.5843   -7.5034    0.0000 C   0  0  0
   -2.5895   -6.0034    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
  8 19  2
  4 19  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule272

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
273

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
257.24144

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule275
  MOLSOFT 08121118112D

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
    2.5972    1.5031    0.0000 N   0  0  0
    2.5951    3.0039    0.0000 N   0  3  0
    1.5548    3.6021    0.0000 O   0  5  0
    3.8933    3.7570    0.0000 C   0  0  0
    5.1925    3.0071    0.0000 C   0  0  0
    6.4915    3.7571    0.0000 C   0  0  0
    6.4914    5.2571    0.0000 C   0  0  0
    5.1924    6.0071    0.0000 C   0  0  0
    3.8933    5.2570    0.0000 C   0  0  0
    2.8541    5.8570    0.0000 C   0  0  0
    5.1954    7.5079    0.0000 N   0  3  0
    6.2355    8.1065    0.0000 O   0  0  0
    4.1572    8.1097    0.0000 O   0  5  0
    7.7928    3.0094    0.0000 N   0  3  0
    8.8312    3.6110    0.0000 O   0  0  0
    7.7949    1.8094    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
  5 11  1
 11 12  2
 11 13  1
  3 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
 22 23  1
 21 24  1
 24 25  2
 24 26  1
 19 27  1
 27 28  2
 27 29  1
M  CHG  8   8   1  10  -1  11   1  13  -1  15   1  16  -1  24   1  26  -1
M  CHG  2  27   1  29  -1
M  END
> <Name>
Molecule275

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
276

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
406.26399

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
4

> <triazene_Count>
0

$$$$
Molecule279
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.6000   -1.2000    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.5608   -0.6002    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  2  6  1
  6  7  1
M  END
> <Name>
Molecule279

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
280

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
104.14758

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule282
  MOLSOFT 08121118112D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988   -1.5004    0.0000 C   0  0  0
   -3.6384   -0.9011    0.0000 C   0  0  0
   -2.5984   -2.7004    0.0000 C   0  0  0
   -3.6377   -2.1009    0.0000 C   0  0  0
    0.0000    3.0008    0.0000 C   0  0  0
   -1.3002    3.7488    0.0000 C   0  0  0
   -1.3026    5.2488    0.0000 C   0  0  0
   -2.6020    5.9998    0.0000 O   0  0  0
   -2.6022    7.1998    0.0000 C   0  0  0
   -0.0048    6.0009    0.0000 C   0  0  0
    1.2954    5.2529    0.0000 C   0  0  0
    1.2978    3.7529    0.0000 C   0  0  0
    2.3380    3.1546    0.0000 O   0  0  0
    2.5940    6.0054    0.0000 C   0  0  0
    2.5929    7.2054    0.0000 C   0  0  0
    3.6340    5.4067    0.0000 C   0  0  0
    3.6326    6.6066    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  3  9  1
  8 10  1
 10 11  1
 10 12  1
 10 13  1
  5 14  1
 14 15  2
 15 16  1
 16 17  1
 17 18  1
 16 19  2
 19 20  1
 20 21  2
 14 21  1
 21 22  1
 20 23  1
 23 24  1
 23 25  1
 23 26  1
M  END
> <Name>
Molecule282

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
283

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
358.47119

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule287
  MOLSOFT 08121118112D

 25 29  0  0  0  0  0  0  0  0999 V2000
    2.8266    5.2423    0.0000 C   0  0  0
    1.7884    4.6404    0.0000 O   0  0  0
    1.7900    3.1400    0.0000 C   0  0  0
    3.1300    2.3700    0.0000 C   0  0  0
    3.1300    0.8300    0.0000 C   0  0  0
    4.4600    0.0600    0.0000 C   0  0  0
    4.4600   -1.4700    0.0000 C   0  0  0
    3.1300   -2.2400    0.0000 N   0  0  0
    3.1319   -3.4400    0.0000 C   0  0  0
    1.7900   -1.4700    0.0000 C   0  0  0
    0.4600   -2.2400    0.0000 C   0  0  0
   -0.8700   -1.4700    0.0000 C   0  0  0
   -2.2000   -2.2400    0.0000 C   0  0  0
   -3.5300   -1.4700    0.0000 C   0  0  0
   -5.0000   -1.9400    0.0000 O   0  0  0
   -5.9000   -0.7000    0.0000 C   0  0  0
   -5.0000    0.5400    0.0000 O   0  0  0
   -3.5300    0.0600    0.0000 C   0  0  0
   -2.2000    0.8300    0.0000 C   0  0  0
   -0.8700    0.0600    0.0000 C   0  0  0
    0.4600    0.8300    0.0000 C   0  0  0
    0.4600    2.3700    0.0000 C   0  0  0
   -0.8379    3.1229    0.0000 O   0  0  0
   -0.8363    4.3229    0.0000 C   0  0  0
    1.7900    0.0600    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 14 18  2
 18 19  1
 19 20  2
 12 20  1
 20 21  1
 21 22  2
  3 22  1
 22 23  1
 23 24  1
 21 25  1
  5 25  2
 10 25  1
M  END
> <Name>
Molecule287

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
288

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
337.36915

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule289
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    4.9372   -1.3609    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  9 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule289

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
290

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.23036

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule290
  MOLSOFT 08121118112D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.2253   -8.1139    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    1.2956   -3.7547    0.0000 O   0  0  0
    1.2951   -5.2556    0.0000 C   0  0  0
    0.2561   -5.8559    0.0000 O   0  0  0
    2.3344   -5.8556    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 C   0  0  0
   -2.5996    2.7004    0.0000 C   0  0  0
   -3.6378    0.9001    0.0000 C   0  0  0
   -3.6383    2.0999    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
  6 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 16 19  1
 19 20  1
 19 21  1
 19 22  1
M  END
> <Name>
Molecule290

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
291

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
307.38469

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule291
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  1
M  END
> <Name>
Molecule291

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
292

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
104.57796

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule295
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.7896   -2.1497    0.0000 F   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 N   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 10 15  1
M  END
> <Name>
Molecule295

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
296

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.20772

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule300
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 F   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8003    1.4887    0.0000 C   0  0  0
   -9.0994    0.7387    0.0000 C   0  0  0
  -10.3984    1.4886    0.0000 C   0  0  0
  -10.3985    2.9886    0.0000 C   0  0  0
   -9.0995    3.7387    0.0000 C   0  0  0
   -7.8004    2.9887    0.0000 C   0  0  0
   -2.6030    2.9986    0.0000 C   0  0  0
   -2.6051    4.1986    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
  8 18  1
 18 19  3
M  END
> <Name>
Molecule300

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
301

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
249.28228

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule301
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.9513   -0.7848    0.0000 C   0  0  0
    3.5261   -1.8138    0.0000 O   0  0  0
    5.0002   -1.8357    0.0000 C   0  0  0
    5.7204   -3.1210    0.0000 N   0  0  0
    7.1936   -3.1399    0.0000 C   0  0  0
    7.7699   -4.1681    0.0000 O   0  0  0
    7.9466   -1.8735    0.0000 N   0  0  0
    9.4206   -1.8893    0.0000 C   0  0  0
   10.1722   -0.6212    0.0000 C   0  0  3
    9.5942    0.4061    0.0000 O   0  0  0
   11.6463   -0.6370    0.0000 C   0  0  0
    7.2263   -0.5882    0.0000 C   0  0  0
    5.7531   -0.5693    0.0000 C   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  9  8  1
  9 10  1
  9 11  1
  7 12  1
 12 13  2
  3 13  1
 11 15  1
 14 15  2
 14 16  2
M  CHG  2  14   1  16  -1
M  END
> <Name>
Molecule301

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
302

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
225.20464

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule309
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    5.2330   -2.7290    0.0000 C   0  0  0
    6.0032   -1.8088    0.0000 C   0  0  0
    7.1852   -2.0161    0.0000 O   0  0  0
    5.4877   -0.3993    0.0000 O   0  0  0
    4.0100   -0.1400    0.0000 C   0  0  0
    3.4800    1.2900    0.0000 C   0  0  0
    1.9500    1.5700    0.0000 C   0  0  0
    0.9500    0.3800    0.0000 C   0  0  0
    1.4800   -1.0500    0.0000 C   0  0  0
    0.2600   -1.9900    0.0000 O   0  0  0
   -1.0000   -1.1200    0.0000 C   0  0  3
   -1.5116   -2.2055    0.0000 C   0  0  0
   -2.4800   -0.7000    0.0000 O   0  0  0
   -2.0600    0.7600    0.0000 O   0  0  0
   -0.5600    0.3300    0.0000 C   0  0  3
   -0.4127    1.5209    0.0000 C   0  0  0
    3.0000   -1.3200    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 11 10  1
 11 12  1
 11 13  1
 13 14  1
 15 14  1
 15  8  1
 11 15  1
 15 16  1
  9 17  2
  5 17  1
M  END
> <Name>
Molecule309

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
310

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
236.22068

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule310
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.9395   -1.3433    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -4.9395    1.3433    0.0000 O   0  0  0
   -3.8969   -0.4545    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
  9 11  1
  7 12  1
 12 13  2
  4 13  1
 13 14  1
 14 15  2
 14 16  1
M  CHG  2  14   1  16  -1
M  END
> <Name>
Molecule310

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
311

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
224.21328

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule315
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
    6.3711   -2.8886    0.0000 C   0  0  0
    6.0065   -1.7453    0.0000 O   0  0  0
    4.5403   -1.4244    0.0000 C   0  0  0
    3.5610   -2.5149    0.0000 C   0  0  0
    2.0921   -2.2256    0.0000 C   0  0  0
    1.3075   -3.1336    0.0000 O   0  0  0
    1.5802   -0.7790    0.0000 C   0  0  0
    2.5595    0.2893    0.0000 C   0  0  0
    2.0921    1.7360    0.0000 N   0  0  0
    0.6232    2.0476    0.0000 C   0  0  0
   -0.3338    0.9348    0.0000 C   0  0  0
   -1.8473    0.9348    0.0000 C   0  0  0
   -2.8710    2.0476    0.0000 C   0  0  0
   -4.3400    1.7360    0.0000 C   0  0  0
   -4.8073    0.2671    0.0000 C   0  0  0
   -3.7613   -0.8235    0.0000 C   0  0  0
   -2.2924   -0.4674    0.0000 C   0  0  0
   -1.0683   -1.3576    0.0000 N   0  0  0
    0.0890   -0.4674    0.0000 C   0  0  0
    4.0729    0.0000    0.0000 C   0  0  0
    4.8653    0.9011    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  2
  7 19  1
 11 19  1
  8 20  1
  3 20  1
 20 21  2
M  END
> <Name>
Molecule315

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
316

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
278.26219

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule320
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.2489    3.5938    0.0000 O   0  5  0
   -1.2907    2.9981    0.0000 N   0  3  0
   -2.3272    3.6028    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  4 13  1
  8 13  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule320

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
321

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
174.15614

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule324
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.7393    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
M  END
> <Name>
Molecule324

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
325

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
158.28108

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule329
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.7765    3.6824    0.0000 C   0  0  0
    0.7316    3.0922    0.0000 O   0  0  0
    0.7168    1.5915    0.0000 C   0  0  0
   -0.5831    0.8382    0.0000 C   0  0  0
   -2.0045    1.2999    0.0000 C   0  0  0
   -2.8792    0.0850    0.0000 C   0  0  0
   -2.0045   -1.1298    0.0000 O   0  0  0
   -0.5831   -0.6682    0.0000 C   0  0  0
    0.7168   -1.4214    0.0000 N   0  3  0
    0.7217   -2.6214    0.0000 O   0  5  0
    1.9924   -0.6682    0.0000 C   0  0  0
    3.3044   -1.4214    0.0000 C   0  0  0
    4.6043   -0.6682    0.0000 C   0  0  0
    4.6043    0.8382    0.0000 C   0  0  0
    3.3044    1.5915    0.0000 C   0  0  0
    1.9924    0.8382    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  4  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  3 16  1
 11 16  1
M  CHG  2   9   1  10  -1
M  END
> <Name>
Molecule329

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
330

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
215.20476

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule331
  MOLSOFT 08121118112D

 39 38  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.7998    0.0000    0.0000 C   0  0  0
   22.0998    0.7500    0.0000 C   0  0  0
   23.3998    0.0000    0.0000 N   0  3  0
   23.3998   -1.2000    0.0000 C   0  0  0
   22.3607   -0.6002    0.0000 C   0  0  0
   24.6998    0.7500    0.0000 C   0  0  0
   25.9998    0.0000    0.0000 C   0  0  0
   27.2998    0.7500    0.0000 C   0  0  0
   28.5998    0.0000    0.0000 C   0  0  0
   29.8998    0.7500    0.0000 C   0  0  0
   31.1998    0.0000    0.0000 C   0  0  0
   32.4998    0.7500    0.0000 C   0  0  0
   33.7997    0.0000    0.0000 C   0  0  0
   35.0997    0.7500    0.0000 C   0  0  0
   36.3997    0.0000    0.0000 C   0  0  0
   37.6997    0.7500    0.0000 C   0  0  0
   38.9997    0.0000    0.0000 C   0  0  0
   40.2997    0.7500    0.0000 C   0  0  0
   41.5997    0.0000    0.0000 C   0  0  0
   42.8997    0.7500    0.0000 C   0  0  0
   44.1997    0.0000    0.0000 C   0  0  0
   45.4997    0.7500    0.0000 C   0  0  0
   46.5391    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 19 21  1
 19 22  1
 22 23  1
 23 24  1
 24 25  1
 25 26  1
 26 27  1
 27 28  1
 28 29  1
 29 30  1
 30 31  1
 31 32  1
 32 33  1
 33 34  1
 34 35  1
 35 36  1
 36 37  1
 37 38  1
 38 39  1
M  CHG  1  19   1
M  END
> <Name>
Molecule331

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
332

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
551.04849

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule332
  MOLSOFT 08121118112D

 47 52  0  0  0  0  0  0  0  0999 V2000
   -2.7135    4.0825    0.0000 C   0  0  0
   -2.7473    2.8830    0.0000 C   0  0  0
   -3.7756    2.2643    0.0000 C   0  0  0
   -2.7473    1.3906    0.0000 C   0  0  0
   -1.4245    0.6784    0.0000 C   0  0  0
    0.0000    1.3906    0.0000 C   0  0  3
    1.1532    0.6444    0.0000 C   0  0  0
    2.4760    1.3906    0.0000 C   0  0  0
    2.4760    2.8830    0.0000 C   0  0  3
    3.5033    2.2628    0.0000 C   0  0  0
    1.1532    3.5953    0.0000 C   0  0  0
    1.1532    5.1216    0.0000 C   0  0  0
    2.5099    5.8338    0.0000 C   0  0  0
    3.7988    5.0877    0.0000 C   0  0  3
    5.1216    5.7999    0.0000 C   0  0  3
    4.0984    6.4269    0.0000 C   0  0  0
    5.1555    7.2923    0.0000 C   0  0  0
    6.4783    8.0046    0.0000 C   0  0  3
    6.5085    9.2042    0.0000 O   0  0  0
    7.7672    7.2245    0.0000 C   0  0  3
    8.7445    8.3638    0.0000 O   0  0  0
    8.2476    9.7800    0.0000 C   0  0  3
    6.7729   10.0546    0.0000 O   0  0  0
    6.2733   11.4689    0.0000 C   0  0  3
    4.7973   11.7406    0.0000 C   0  0  0
    4.0185   10.8276    0.0000 O   0  0  0
    7.2484   12.6088    0.0000 C   0  0  3
    6.8487   13.7403    0.0000 O   0  0  0
    8.7231   12.3342    0.0000 C   0  0  3
    9.5031   13.2461    0.0000 O   0  0  0
    9.2226   10.9199    0.0000 C   0  0  3
   10.4024   10.7003    0.0000 O   0  0  0
    7.7672    5.7321    0.0000 C   0  0  3
    7.7157    4.5332    0.0000 C   0  0  0
    6.4104    5.0198    0.0000 C   0  0  3
    6.3765    3.5274    0.0000 C   0  0  0
    5.0537    2.8152    0.0000 C   0  0  0
    3.7649    3.5614    0.0000 C   0  0  3
    4.8160    4.1403    0.0000 C   0  0  0
    9.0483    6.4766    0.0000 C   0  0  0
    9.0729    7.6764    0.0000 O   0  0  0
   10.0752    5.8558    0.0000 O   0  0  0
    0.0000    2.8830    0.0000 C   0  0  3
   -1.4245    3.6292    0.0000 C   0  0  0
   -0.0581   -0.1088    0.0000 C   0  0  0
   -1.1185   -0.6707    0.0000 O   0  0  0
    0.9584   -0.7465    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  6  5  1
  6  7  1
  7  8  1
  9  8  1
  9 10  1
  9 11  1
 11 12  2
 12 13  1
 14 13  1
 14 15  1
 15 16  1
 15 17  1
 18 17  1
 18 19  1
 18 20  1
 20 21  1
 22 21  1
 22 23  1
 24 23  1
 24 25  1
 25 26  1
 24 27  1
 27 28  1
 27 29  1
 29 30  1
 29 31  1
 22 31  1
 31 32  1
 20 33  1
 33 34  1
 33 35  1
 15 35  1
 35 36  1
 36 37  1
 38 37  1
  9 38  1
 14 38  1
 38 39  1
 33 40  1
 40 41  2
 40 42  1
 43 11  1
  6 43  1
 43 44  1
  2 44  1
  6 45  1
 45 46  2
 45 47  1
M  END
> <Name>
Molecule332

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
333

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
664.82324

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
13

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule334
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    2.5951   -3.0039    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    4.0312   -5.2378    0.0000 C   0  0  0
    5.4984   -5.5497    0.0000 C   0  0  0
    6.2484   -4.2507    0.0000 N   0  0  0
    5.2447   -3.1359    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  4  8  1
  2  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
 12 21  1
 21 22  2
  9 22  1
M  END
> <Name>
Molecule334

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
335

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
292.3749

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule336
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.9863   -7.1749    0.0000 C   0  0  0
    1.2830   -6.2026    0.0000 O   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    3.0890   -4.7091    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 Br  0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -0.4772   -3.7707    0.0000 C   0  0  0
   -1.6708   -3.8940    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  1
  9 11  2
 11 12  1
  7 12  2
  5 13  1
 13 14  3
M  END
> <Name>
Molecule336

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
337

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
256.05284

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule337
  MOLSOFT 08121118112D

 15 14  0  0  0  0  0  0  0  0999 V2000
    2.6000   -1.2000    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.5608   -0.6002    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.4393    0.5997    0.0000 O   0  0  0
   10.3999   -1.2000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  6  2  1
  6  7  1
  6  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 13 15  1
M  END
> <Name>
Molecule337

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
338

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
219.23498

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule344
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    5.1984   -2.7012    0.0000 N   0  0  0
    5.1988   -1.5012    0.0000 C   0  0  0
    6.2384   -0.9019    0.0000 N   0  0  0
    3.8990   -0.7508    0.0000 N   0  0  0
    2.5988   -1.5004    0.0000 S   0  0  0
    3.6377   -2.1009    0.0000 O   0  0  0
    2.5984   -2.7004    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  2  3
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  5  7  2
  5  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
M  END
> <Name>
Molecule344

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
345

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
214.2449

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule347
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
    0.0031    3.0008    0.0000 N   0  3  0
    1.0432    3.5994    0.0000 O   0  0  0
   -1.0351    3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  5 12  1
 12 13  2
  2 13  1
 12 14  1
 14 15  2
 14 16  1
  4 17  1
 17 18  2
 17 19  1
M  CHG  4  14   1  16  -1  17   1  19  -1
M  END
> <Name>
Molecule347

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
348

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
259.21756

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule356
  MOLSOFT 08121118112D

 33 35  0  0  0  0  0  0  0  0999 V2000
   -0.7359   -1.9722    0.0000 C   0  0  0
    0.1121   -1.1230    0.0000 O   0  0  0
   -0.2817    0.3219    0.0000 C   0  0  3
   -1.7262    0.7158    0.0000 N   0  0  0
   -2.1152    2.1654    0.0000 C   0  0  0
   -1.4081    2.8725    0.0000 O   0  0  0
   -3.5648    2.5542    0.0000 C   0  0  0
   -3.9538    4.0037    0.0000 S   0  0  0
   -5.4033    4.3925    0.0000 C   0  0  0
   -5.7923    5.8420    0.0000 C   0  0  3
   -4.9439    6.6906    0.0000 N   0  0  0
   -7.2419    6.2309    0.0000 C   0  0  0
   -7.5530    7.3898    0.0000 O   0  0  0
   -8.0904    5.3823    0.0000 O   0  0  0
    1.2474    0.3219    0.0000 C   0  0  3
    2.5149   -0.4426    0.0000 S   0  0  0
    3.8026    0.3219    0.0000 C   0  0  0
    3.8026    1.8309    0.0000 C   0  0  0
    2.5149    2.5552    0.0000 C   0  0  0
    1.2474    1.8309    0.0000 N   0  0  0
   -0.2817    1.8309    0.0000 C   0  0  0
   -0.9888    2.5380    0.0000 O   0  0  0
    2.5080    4.0565    0.0000 C   0  0  0
    3.5440    4.6620    0.0000 O   0  0  0
    1.4658    4.6513    0.0000 O   0  0  0
    5.0953    2.5932    0.0000 C   0  0  0
    6.4025    1.8557    0.0000 S   0  0  0
    7.6952    2.6182    0.0000 C   0  0  0
    7.8162    4.1005    0.0000 N   0  0  0
    9.2798    4.4290    0.0000 N   0  0  0
   10.0445    3.1386    0.0000 N   0  0  0
    9.0535    2.0126    0.0000 N   0  0  0
    9.3094    0.8402    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  1
 10  9  1
 10 11  1
 10 12  1
 12 13  2
 12 14  1
  3 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  2
 19 20  1
 15 20  1
 20 21  1
  3 21  1
 21 22  2
 19 23  1
 23 24  2
 23 25  1
 18 26  1
 26 27  1
 27 28  1
 28 29  2
 29 30  1
 30 31  2
 31 32  1
 28 32  1
 32 33  1
M  END
> <Name>
Molecule356

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
357

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
519.57564

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule357
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    6.2100   -4.1062    0.0000 C   0  0  0
    5.5026   -3.1368    0.0000 N   0  0  0
    5.9888   -2.0397    0.0000 C   0  0  0
    4.0102   -3.2959    0.0000 C   0  0  0
    3.1255   -2.0835    0.0000 C   0  0  0
    1.6332   -2.2426    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 N   0  0  0
   -2.3548    0.7651    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  3
   -1.6281   -2.2462    0.0000 C   0  0  0
   -1.0157   -3.6164    0.0000 N   0  0  0
   -1.7190   -4.5887    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 12 10  1
 12  7  1
 12 13  1
 13 14  2
 14 15  1
M  END
> <Name>
Molecule357

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
358

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
212.29199

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule358
  MOLSOFT 08121118112D

 17 20  0  0  0  0  0  0  0  0999 V2000
    4.4550    0.8485    0.0000 C   0  0  0
    3.6065    0.0000    0.0000 C   0  0  3
    4.7989   -0.8664    0.0000 O   0  0  0
    3.9172   -2.0799    0.0000 O   0  0  0
    2.7248   -1.2135    0.0000 C   0  0  3
    2.1799   -2.2827    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.7248    1.2135    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  2  5  1
  5  6  1
  5  7  1
  7  8  2
  8  9  1
  2  9  1
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  7 17  1
 12 17  1
M  END
> <Name>
Molecule358

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
359

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
228.24328

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule359
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -4.6150    8.1324    0.0000 C   0  0  0
   -3.5785    7.5278    0.0000 N   0  0  0
   -2.5368    8.1235    0.0000 C   0  0  0
   -3.5842    6.0270    0.0000 C   0  0  0
   -2.2878    5.2708    0.0000 C   0  0  0
   -2.2935    3.7700    0.0000 N   0  0  0
   -0.9971    3.0138    0.0000 C   0  0  0
    0.0446    3.6095    0.0000 O   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
    4.0896    0.0290    0.0000 C   0  0  0
    4.9234    1.2700    0.0000 C   0  0  0
    6.4199    1.1671    0.0000 C   0  0  0
    7.0791   -0.1803    0.0000 C   0  0  0
    6.2418   -1.4248    0.0000 C   0  0  0
    4.7453   -1.3220    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  1
  9 17  1
 13 17  2
 15 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
M  END
> <Name>
Molecule359

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
360

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
309.36236

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule365
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 N   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -0.0079   -6.0003    0.0000 C   0  0  0
   -0.0080   -7.5003    0.0000 C   0  0  0
   -1.3070   -8.2503    0.0000 C   0  0  0
   -2.6060   -7.5003    0.0000 C   0  0  0
   -3.6453   -8.1003    0.0000 N   0  0  0
   -2.6060   -6.0003    0.0000 C   0  0  0
   -3.6452   -5.4003    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 15 17  2
 11 17  1
 17 18  1
M  END
> <Name>
Molecule365

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
366

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.30363

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule367
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 C   0  0  0
   -2.5996    2.7004    0.0000 Cl  0  0  0
   -3.6378    0.9001    0.0000 Cl  0  0  0
   -3.6383    2.0999    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  1
  8 10  1
  8 11  1
M  END
> <Name>
Molecule367

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
368

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.91866

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule368
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.8218   -2.1229    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    1.1385   -3.3418    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
   -2.6394    0.8543    0.0000 N   0  3  0
   -3.5300    0.0501    0.0000 O   0  0  0
   -2.8910    2.0276    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  4  8  1
  7  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule368

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
369

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
154.12344

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule369
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6124   -3.0846    0.0000 N   0  0  0
    4.7069   -3.4645    0.0000 C   0  0  0
    4.9942   -4.9033    0.0000 N   0  0  0
    6.3592   -5.3723    0.0000 C   0  0  0
    7.4702   -4.4140    0.0000 N   0  0  0
    7.1772   -2.9918    0.0000 C   0  0  0
    5.8122   -2.5228    0.0000 C   0  0  0
    5.8422   -1.0813    0.0000 C   0  0  0
    7.1989   -0.6541    0.0000 N   0  0  0
    8.0396   -1.8364    0.0000 N   0  0  0
    9.4860   -1.8519    0.0000 C   0  0  0
   10.2247   -0.6054    0.0000 C   0  0  3
    9.6566    0.4043    0.0000 O   0  0  0
   11.6736   -0.6209    0.0000 C   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
  6 10  1
 10 11  1
 12 11  1
 12 13  1
 12 14  1
 14 16  1
 15 16  2
 15 17  2
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule369

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
370

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
234.218

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule371
  MOLSOFT 08121118112D

 17 20  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    1.2963    2.2453    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -5.1962    1.5000    0.0000 C   0  0  0
   -5.1962    3.0000    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  6 15  1
 10 15  1
 16  7  1
  2 16  1
 16 17  1
M  END
> <Name>
Molecule371

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
372

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
228.24328

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule373
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
    0.0000    3.0008    0.0000 N   0  0  0
    1.2121    3.8625    0.0000 C   0  0  0
    2.3518    3.4868    0.0000 O   0  0  0
    0.7463    5.2884    0.0000 C   0  0  0
   -0.7537    5.2860    0.0000 C   0  0  0
   -1.2149    3.8587    0.0000 C   0  0  0
   -2.3534    3.4793    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
  8  9  1
  4 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  1
 14 15  1
 10 15  1
 15 16  2
M  END
> <Name>
Molecule373

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
374

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
278.51914

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule376
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 O   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.7393    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
M  END
> <Name>
Molecule376

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
377

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
162.22672

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule377
  MOLSOFT 08121118112D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.9342    1.3577    0.0000 C   0  0  0
    3.8964    0.7553    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 P   0  0  0
    3.9011   -1.9455    0.0000 S   0  0  0
    5.2003   -1.4932    0.0000 N   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    7.5395   -1.3388    0.0000 C   0  0  0
    6.4969    0.4591    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.3471   -5.8487    0.0000 C   0  0  0
   -0.2688   -5.8520    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  6  8  1
  3  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  2
 16 18  1
 18 19  1
 19 20  1
 19 21  1
M  END
> <Name>
Molecule377

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
378

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
331.36754

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule381
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    3.8912   -5.2578    0.0000 S   0  0  0
    4.9292   -5.8600    0.0000 O   0  0  0
    3.8889   -6.4578    0.0000 O   0  0  0
    2.8509   -5.8560    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  5  7  2
  5  8  1
  2  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
M  END
> <Name>
Molecule381

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
382

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
216.21442

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule383
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.0432    3.5993    0.0000 O   0  0  0
    1.0351    3.6026    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  6  5  1
  6  7  1
  6  8  1
  2  8  1
  8  9  1
  4 10  1
 10 11  2
 10 12  1
M  END
> <Name>
Molecule383

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
384

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
174.1513

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule384
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.5190    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  3
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -4.7428   -1.1993    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    4.7737   -1.2093    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  2
  3  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
  2 16  1
 10 16  1
M  END
> <Name>
Molecule384

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
385

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
208.29823

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule385
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    5.4673   -3.5151    0.0000 C   0  0  0
    4.5452   -4.2831    0.0000 C   0  0  0
    4.7496   -5.4655    0.0000 O   0  0  0
    3.1370   -3.7641    0.0000 O   0  0  0
    2.8800   -2.2900    0.0000 C   0  0  3
    4.0400   -0.9100    0.0000 C   0  0  0
    2.7700    0.5600    0.0000 C   0  0  0
    2.7700    2.0600    0.0000 C   0  0  0
    1.4700    2.7600    0.0000 C   0  0  0
    0.2600    2.1100    0.0000 C   0  0  0
   -1.0700    2.8700    0.0000 C   0  0  0
   -2.4100    2.1100    0.0000 C   0  0  0
   -2.4100    0.5900    0.0000 C   0  0  0
   -3.7400   -0.1600    0.0000 C   0  0  0
   -3.7400   -1.6800    0.0000 C   0  0  0
   -2.4100   -2.4400    0.0000 C   0  0  0
   -1.0700   -1.6800    0.0000 C   0  0  0
    0.2600   -2.4400    0.0000 C   0  0  0
    1.6100   -1.7000    0.0000 C   0  0  0
    1.5900   -0.1700    0.0000 C   0  0  0
    0.2600    0.5900    0.0000 C   0  0  0
   -1.0700   -0.1600    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
  5 19  1
 19 20  2
  7 20  1
 20 21  1
 10 21  1
 21 22  2
 13 22  1
 17 22  1
M  END
> <Name>
Molecule385

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
386

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
286.32395

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule390
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.6281   -2.2462    0.0000 C   0  0  3
   -2.8218   -2.1229    0.0000 Cl  0  0  0
   -1.1385   -3.3418    0.0000 Br  0  0  0
   -2.3548    0.7651    0.0000 Cl  0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  2  7  1
  8  7  1
  8  9  1
  8 10  1
  6 11  1
M  END
> <Name>
Molecule390

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
391

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
261.88552

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
5

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule391
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -2.2488   -8.6111    0.0000 C   0  0  0
   -1.3110   -7.8624    0.0000 C   0  0  0
    0.0856   -8.4098    0.0000 C   0  0  0
    1.2579   -7.4740    0.0000 C   0  0  0
    1.0337   -5.9908    0.0000 C   0  0  0
    2.2047   -5.0521    0.0000 C   0  0  0
    1.9800   -3.5800    0.0000 N   0  0  0
    2.5400   -2.1300    0.0000 C   0  0  3
    1.0100   -2.3700    0.0000 C   0  0  3
    0.0900   -1.1500    0.0000 C   0  0  0
   -1.4500   -1.4000    0.0000 C   0  0  0
   -2.4300   -0.2100    0.0000 C   0  0  0
   -1.8700    1.2000    0.0000 C   0  0  0
   -0.3200    1.4400    0.0000 C   0  0  0
    0.5700    0.2700    0.0000 C   0  0  0
    2.1200    0.5100    0.0000 C   0  0  0
    2.6800    1.9200    0.0000 C   0  0  0
    4.2100    2.1600    0.0000 C   0  0  0
    5.1800    0.9500    0.0000 C   0  0  0
    4.6300   -0.4300    0.0000 C   0  0  0
    3.1000   -0.6700    0.0000 C   0  0  0
   -0.3630   -5.4435    0.0000 C   0  0  0
   -1.5353   -6.3793    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  8  7  1
  8  9  1
  9  7  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  8 21  1
 16 21  1
  5 22  1
 22 23  2
  2 23  1
M  END
> <Name>
Molecule391

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
392

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
297.39296

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule400
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -3.6486    1.3517    0.0000 Cl  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  2 12  1
  7 12  1
M  END
> <Name>
Molecule400

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
401

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
177.63022

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule401
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.8218   -2.1229    0.0000 O   0  5  0
    1.6281   -2.2462    0.0000 N   0  3  0
    1.1385   -3.3418    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
    0.0000    2.7767    0.0000 C   0  0  0
    1.1393    3.7252    0.0000 C   0  0  0
    0.5656    5.1112    0.0000 S   0  0  0
   -0.9298    4.9939    0.0000 C   0  0  0
   -1.9049    6.1313    0.0000 N   0  0  0
   -3.3803    5.8561    0.0000 C   0  0  0
   -3.7791    4.7243    0.0000 O   0  0  0
   -4.3571    6.9955    0.0000 C   0  0  0
   -5.5367    6.7754    0.0000 F   0  0  0
   -5.1377    7.9069    0.0000 F   0  0  0
   -3.9583    8.1273    0.0000 F   0  0  0
   -1.2803    3.5354    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  4  8  2
  6  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 14 16  1
 16 17  1
 16 18  1
 16 19  1
 12 20  2
  9 20  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule401

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
402

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
307.20596

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule405
  MOLSOFT 08121118112D

 21 26  0  0  0  0  0  0  0  0999 V2000
    1.2963   -2.2453    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0
   -5.1962   -1.5000    0.0000 C   0  0  0
   -6.4952   -0.7500    0.0000 C   0  0  0
   -6.4952    0.7500    0.0000 C   0  0  0
   -7.7942    1.5000    0.0000 C   0  0  0
   -7.7942    3.0000    0.0000 C   0  0  0
   -6.4952    3.7500    0.0000 C   0  0  0
   -5.1962    3.0000    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -5.1962    1.5000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  5 18  1
 18 19  1
  8 19  1
 19 20  2
 11 20  1
 15 20  1
 21  6  1
 21  1  1
  2 21  1
M  END
> <Name>
Molecule405

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
406

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
268.30867

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule406
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 S   0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0
   -2.5986    0.3004    0.0000 O   0  0  0
   -2.5998    3.0012    0.0000 C   0  0  0
   -3.8993    3.7504    0.0000 C   0  0  0
   -3.9002    5.2504    0.0000 C   0  0  0
   -2.6017    6.0012    0.0000 C   0  0  0
   -2.6024    7.2012    0.0000 Cl  0  0  0
   -1.3022    5.2521    0.0000 C   0  0  0
   -1.3012    3.7521    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  8 10  2
  8 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 11 17  1
M  END
> <Name>
Molecule406

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
407

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
287.16172

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule408
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
   -5.5270    0.5841    0.0000 C   0  0  0
   -4.3400    0.7600    0.0000 C   0  0  0
   -3.7800    2.1600    0.0000 C   0  0  0
   -2.2900    2.3700    0.0000 C   0  0  0
   -1.3700    1.1800    0.0000 C   0  0  0
    0.0800    1.3900    0.0000 C   0  0  0
    1.0100    0.2000    0.0000 C   0  0  0
    0.4400   -1.1500    0.0000 C   0  0  0
    1.3700   -2.3400    0.0000 C   0  0  0
    2.8500   -2.1400    0.0000 C   0  0  0
    3.4200   -0.7500    0.0000 C   0  0  0
    4.9100   -0.5400    0.0000 C   0  0  0
    5.4900    0.8300    0.0000 C   0  0  0
    4.5400    2.0000    0.0000 C   0  0  0
    3.0600    1.8000    0.0000 C   0  0  0
    2.5000    0.4100    0.0000 C   0  0  0
   -1.0100   -1.3600    0.0000 C   0  0  0
   -2.0400   -2.7400    0.0000 C   0  0  0
   -3.6300   -2.0900    0.0000 C   0  0  3
   -4.6654   -2.6965    0.0000 O   0  0  0
   -3.4200   -0.3900    0.0000 C   0  0  0
   -1.9300   -0.1800    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  7 16  1
 11 16  1
  8 17  2
 17 18  1
 19 18  1
 19 20  1
 19 21  1
  2 21  1
 21 22  2
  5 22  1
 17 22  1
M  END
> <Name>
Molecule408

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
409

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
284.35114

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule409
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -3.3560    1.3452    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.1812    2.6271    0.0000 N   0  0  0
    3.6500    2.9355    0.0000 C   0  0  0
    4.4505    2.0415    0.0000 O   0  0  0
    4.1182    4.3614    0.0000 C   0  0  0
    5.2926    4.6080    0.0000 Cl  0  0  0
    3.3178    5.2555    0.0000 Cl  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  1
 12 14  1
  8 15  2
  5 15  1
 15 16  1
  2 16  2
M  END
> <Name>
Molecule409

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
410

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
275.15432

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule411
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.4530   -2.0330    0.0000 O   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 N   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0
    6.0717   -6.0810    0.0000 C   0  0  0
    7.5412   -6.3819    0.0000 C   0  0  0
    8.5365   -5.2597    0.0000 C   0  0  0
    8.0623   -3.8366    0.0000 C   0  0  0
    6.5928   -3.5357    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  2 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 11 19  2
 14 19  1
M  END
> <Name>
Molecule411

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
412

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
269.32164

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule412
  MOLSOFT 08121118112D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.8731    4.0760    0.0000 C   0  0  0
    8.3599    2.9913    0.0000 C   0  0  0
    6.8642    2.8677    0.0000 C   0  0  0
    6.1810    3.8543    0.0000 C   0  0  0
    7.3768    3.9528    0.0000 C   0  0  0
    6.2225    1.5110    0.0000 C   0  0  0
    4.7275    1.3885    0.0000 C   0  0  0
    4.0896    0.0290    0.0000 C   0  0  0
    4.9397   -1.2009    0.0000 C   0  0  0
    4.4262   -2.2855    0.0000 O   0  0  0
    6.4347   -1.0784    0.0000 C   0  0  0
    7.0761    0.2776    0.0000 C   0  0  0
    7.2887   -2.3125    0.0000 C   0  0  0
    8.4847   -2.2141    0.0000 C   0  0  0
    7.9721   -3.2989    0.0000 C   0  0  0
    6.6478   -3.6696    0.0000 C   0  0  0
    7.3307   -4.6563    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  1
  3  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
  6 12  1
 11 13  1
 13 14  1
 13 15  1
 13 16  1
 16 17  1
  8 18  1
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 20 25  1
 25 26  2
 18 26  1
M  END
> <Name>
Molecule412

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
413

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
351.48515

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule413
  MOLSOFT 08121118112D

 38 40  0  0  0  0  0  0  0  0999 V2000
   -7.5037   -0.6084    0.0000 C   0  0  0
   -7.5037    0.8481    0.0000 C   0  0  0
   -6.2500    1.5856    0.0000 C   0  0  0
   -5.0148    0.8481    0.0000 C   0  0  3
   -4.0376    1.4381    0.0000 O   0  0  0
   -4.6829    2.9130    0.0000 C   0  0  0
   -3.6320    3.7242    0.0000 C   0  0  0
   -2.2493    2.1571    0.0000 O   0  0  0
   -2.0833    4.0376    0.0000 C   0  0  0
   -0.6268    4.1851    0.0000 C   0  0  0
   -0.2212    2.3783    0.0000 O   0  0  0
    0.5531    4.0929    0.0000 C   0  0  0
    1.9543    3.6320    0.0000 C   0  0  0
    1.8805    2.0465    0.0000 O   0  0  0
    2.8577    3.3923    0.0000 C   0  0  0
    3.9086    3.0789    0.0000 C   0  0  0
    3.7979    1.3643    0.0000 O   0  0  0
    5.0516    0.8481    0.0000 C   0  0  3
    6.3053    1.5856    0.0000 C   0  0  0
    7.5406    0.8481    0.0000 C   0  0  0
    7.5406   -0.6084    0.0000 C   0  0  0
    6.3053   -1.3274    0.0000 C   0  0  0
    5.0516   -0.6084    0.0000 C   0  0  3
    4.3695   -0.9403    0.0000 O   0  0  0
    4.3510   -2.8024    0.0000 C   0  0  0
    3.2633   -2.9867    0.0000 C   0  0  0
    2.0649   -1.2353    0.0000 O   0  0  0
    1.7515   -2.9683    0.0000 C   0  0  0
    0.5900   -2.9867    0.0000 C   0  0  0
    0.2212   -1.3274    0.0000 O   0  0  0
   -0.2581   -2.8946    0.0000 C   0  0  0
   -1.6040   -2.8946    0.0000 C   0  0  0
   -2.2493   -1.4381    0.0000 O   0  0  0
   -2.7839   -2.9130    0.0000 C   0  0  0
   -3.7611   -2.7286    0.0000 C   0  0  0
   -3.7242   -1.3274    0.0000 O   0  0  0
   -5.0148   -0.6084    0.0000 C   0  0  3
   -6.2500   -1.3274    0.0000 C   0  0  0
  1  2  1
  2  3  1
  4  3  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 18 17  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 23 22  1
 18 23  1
 23 24  1
 24 25  1
 25 26  1
 26 27  1
 27 28  1
 28 29  1
 29 30  1
 30 31  1
 31 32  1
 32 33  1
 33 34  1
 34 35  1
 35 36  1
 37 36  1
  4 37  1
 37 38  1
  1 38  1
M  END
> <Name>
Molecule413

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
414

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
548.70647

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule414
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 O   0  0  0
   -2.5956    2.7031    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0
   -3.6331   -3.6061    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  6  9  1
  9 10  1
 10 11  2
 11 12  1
  9 13  2
  3 13  1
M  END
> <Name>
Molecule414

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
415

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
178.22766

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule417
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
M  END
> <Name>
Molecule417

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
418

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
70.13289

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule424
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 O   0  0  0
    2.5929   -0.7486    0.0000 N   0  0  0
    2.5929    0.7486    0.0000 N   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  7  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
  2 13  1
  6 13  2
M  END
> <Name>
Molecule424

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
425

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
177.16008

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule425
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    5.3028   -4.5970    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.4530   -2.0330    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.3560   -1.3452    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 12 14  2
 14 15  1
  6 15  2
  9 15  1
M  END
> <Name>
Molecule425

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
426

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
220.29078

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule429
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.9395   -1.3433    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    3.8969    0.4545    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -2.3421   -3.1476    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 N   0  0  0
   -0.2688   -5.8520    0.0000 C   0  0  0
   -2.6078   -5.9988    0.0000 N   0  0  0
   -2.6103   -7.1988    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  1
 14 16  1
 16 17  2
M  END
> <Name>
Molecule429

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
430

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
238.23986

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule430
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -0.8875   -3.6341    0.0000 O   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  0
   -3.6811    0.3133    0.0000 C   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    1.1095   -0.5221    0.0000 C   0  0  0
    5.0302   -0.0701    0.0000 N   0  3  0
    5.8374    0.8178    0.0000 O   0  0  0
    5.3959   -1.2130    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
  2 16  1
 16 17  2
  5 17  1
  9 17  1
  6 18  1
 18 19  2
 18 20  1
M  CHG  2  18   1  20  -1
M  END
> <Name>
Molecule430

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
431

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
263.24755

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule433
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -4.6150    8.1324    0.0000 C   0  0  0
   -3.5785    7.5278    0.0000 N   0  0  0
   -2.5368    8.1235    0.0000 C   0  0  0
   -3.5842    6.0270    0.0000 C   0  0  0
   -2.2878    5.2708    0.0000 C   0  0  0
   -2.2935    3.7700    0.0000 N   0  0  0
   -0.9971    3.0138    0.0000 C   0  0  0
    0.0446    3.6095    0.0000 O   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
    4.0896    0.0290    0.0000 C   0  0  0
    4.9234    1.2700    0.0000 C   0  0  0
    6.4199    1.1671    0.0000 C   0  0  0
    7.0791   -0.1803    0.0000 C   0  0  0
    6.2418   -1.4248    0.0000 C   0  0  0
    4.7453   -1.3220    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 16 17  1
  9 17  1
 13 17  2
 15 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
M  END
> <Name>
Molecule433

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
434

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
309.36236

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule435
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 F   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 F   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0031   -3.0008    0.0000 C   0  0  0
   -1.0351   -3.6026    0.0000 O   0  0  0
    1.3039   -3.7494    0.0000 N   0  0  0
    1.3070   -5.2502    0.0000 C   0  0  0
    0.2688   -5.8520    0.0000 O   0  0  0
    2.6078   -5.9988    0.0000 N   0  0  0
    2.6109   -7.4996    0.0000 C   0  0  0
    3.9100   -8.2497    0.0000 C   0  0  0
    3.9100   -9.7497    0.0000 C   0  0  0
    2.6110  -10.4997    0.0000 C   0  0  0
    2.6110  -11.6997    0.0000 Cl  0  0  0
    1.3119   -9.7497    0.0000 C   0  0  0
    1.3119   -8.2497    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 18 20  1
 20 21  2
 15 21  1
M  END
> <Name>
Molecule435

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
436

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
310.68326

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule440
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 Si  0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    0.2609    1.3502    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 Si  0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 C   0  0  0
    4.9391    1.3502    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  1
  6  8  1
  6  9  1
M  END
> <Name>
Molecule440

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
441

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
162.37751

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule441
  MOLSOFT 08121118112D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.7998    0.0000    0.0000 C   0  0  0
   22.0998    0.7500    0.0000 C   0  0  0
   23.1393    0.1503    0.0000 O   0  0  0
   22.0998    1.9500    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  2
 18 20  1
M  END
> <Name>
Molecule441

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
442

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
283.49248

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule442
  MOLSOFT 08121118112D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -4.2950    0.7495    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.1918    3.8285    0.0000 N   0  0  0
    2.4327    5.1232    0.0000 C   0  0  3
    0.9327    5.1101    0.0000 O   0  0  0
    0.1713    6.4025    0.0000 C   0  0  3
    0.9099    7.7081    0.0000 C   0  0  3
    0.3008    8.7420    0.0000 O   0  0  0
    2.4098    7.7212    0.0000 C   0  0  3
    3.0007    8.7657    0.0000 O   0  0  0
    3.1712    6.4288    0.0000 C   0  0  3
    4.3711    6.4394    0.0000 O   0  0  0
   -1.3294    6.3862    0.0000 C   0  0  0
   -1.9188    5.3409    0.0000 O   0  0  0
   -1.9403    7.4191    0.0000 O   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    4.2483    0.9031    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 13 12  1
 13 14  1
 15 14  1
 15 16  1
 16 17  1
 16 18  1
 18 19  1
 18 20  1
 13 20  1
 20 21  1
 15 22  1
 22 23  2
 22 24  1
 11 25  1
  8 25  1
 25 26  1
  9 27  2
  5 27  1
 27 28  1
  2 28  2
M  END
> <Name>
Molecule442

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
443

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
389.36266

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule443
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 Si  0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
    1.5608   -0.6002    0.0000 Cl  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  1
  3  6  1
  6  7  1
M  END
> <Name>
Molecule443

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
444

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
157.1137

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule444
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 S   0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0
   -3.6383    2.0999    0.0000 O   0  0  0
   -2.5998    3.0012    0.0000 O   0  0  0
   -3.8995    3.7516    0.0000 C   0  0  0
   -3.9005    5.2525    0.0000 C   0  0  0
   -5.1984    6.0044    0.0000 C   0  0  0
   -5.1963    7.5044    0.0000 C   0  0  0
   -3.8963    8.2525    0.0000 C   0  0  0
   -2.5983    7.5007    0.0000 C   0  0  0
   -2.6004    6.0007    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  8 10  2
  8 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
M  END
> <Name>
Molecule444

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
445

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
262.32416

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule448
  MOLSOFT 08121118112D

 40 46  0  0  0  0  0  0  0  0999 V2000
    7.5798    9.0888    0.0000 C   0  0  0
    6.5237    8.5192    0.0000 C   0  0  0
    5.5024    9.1493    0.0000 C   0  0  0
    6.4792    7.0190    0.0000 C   0  0  0
    5.1583    6.3065    0.0000 C   0  0  0
    5.1139    4.8064    0.0000 C   0  0  0
    3.7930    4.0939    0.0000 C   0  0  3
    2.7717    4.7241    0.0000 C   0  0  0
    3.7489    2.5923    0.0000 C   0  0  3
    4.9853    1.9143    0.0000 C   0  0  0
    4.9853    0.4786    0.0000 C   0  0  0
    2.4328    0.4786    0.0000 C   0  0  3
    1.1965    0.0000    0.0000 C   0  0  3
    1.1965   -1.7149    0.0000 C   0  0  0
    0.0000   -2.4328    0.0000 C   0  0  3
   -1.2762   -3.1507    0.0000 N   0  0  0
   -2.0339   -4.4462    0.0000 N   0  0  0
   -3.3312   -5.0806    0.0000 C   0  0  0
   -4.3911   -4.5178    0.0000 O   0  0  0
   -3.1232   -6.5594    0.0000 C   0  0  0
   -4.0973   -7.7052    0.0000 C   0  0  0
   -3.5653   -9.1288    0.0000 C   0  0  0
   -2.0919   -9.3823    0.0000 C   0  0  0
   -1.1147   -8.2184    0.0000 C   0  0  0
   -1.6498   -6.8129    0.0000 C   0  0  0
   -0.9595   -5.4887    0.0000 C   0  0  0
    0.2252   -5.2975    0.0000 O   0  0  0
   -1.2762   -1.7149    0.0000 C   0  0  3
   -2.5126   -2.4328    0.0000 C   0  0  0
   -3.7888   -1.7149    0.0000 C   0  0  3
   -4.8247   -2.3207    0.0000 Cl  0  0  0
   -3.7888    0.0000    0.0000 C   0  0  0
   -2.5126    0.4786    0.0000 C   0  0  0
   -1.2762    0.0000    0.0000 C   0  0  3
   -1.2699    1.2000    0.0000 C   0  0  0
    0.0000    0.4786    0.0000 C   0  0  3
    0.0000    1.9143    0.0000 C   0  0  0
    1.1965    2.5923    0.0000 C   0  0  0
    2.4328    1.9143    0.0000 C   0  0  3
    2.4484    3.1142    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  1
 10 11  1
 12 11  1
 12 13  1
 13 14  1
 15 14  1
 15 16  1
 16 17  1
 17 18  1
 18 19  2
 18 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 20 25  1
 25 26  1
 17 26  1
 26 27  2
 28 16  1
 15 28  1
 28 29  1
 30 29  1
 30 31  1
 30 32  1
 32 33  1
 34 33  1
 28 34  1
 34 35  1
 34 36  1
 13 36  1
 36 37  1
 37 38  1
 39 38  1
  9 39  1
 12 39  1
 39 40  1
M  END
> <Name>
Molecule448

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
449

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
565.22876

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
3

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule449
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.1273    5.0020    0.0000 C   0  0  0
    0.1046    4.3742    0.0000 O   0  0  0
    0.1437    2.8738    0.0000 C   0  0  0
    1.4657    2.1266    0.0000 C   0  0  0
    1.4657    0.6322    0.0000 C   0  0  0
    2.7876    0.0000    0.0000 C   0  0  0
    2.8164   -1.5806    0.0000 C   0  0  0
    1.4657   -2.3278    0.0000 N   0  0  0
    1.4550   -3.8287    0.0000 C   0  0  0
    2.4895   -4.4368    0.0000 O   0  0  0
    0.1437   -1.5806    0.0000 C   0  0  0
   -1.0921   -2.3278    0.0000 C   0  0  0
   -2.4140   -1.5806    0.0000 C   0  0  0
   -3.7072   -2.3278    0.0000 C   0  0  0
   -5.0292   -1.5806    0.0000 C   0  0  0
   -5.0292    0.0000    0.0000 C   0  0  0
   -3.7072    0.6322    0.0000 C   0  0  0
   -2.4140    0.0000    0.0000 C   0  0  0
   -1.0921    0.6322    0.0000 C   0  0  0
   -1.0921    2.1266    0.0000 C   0  0  0
   -2.3912    2.8792    0.0000 O   0  0  0
   -2.3900    4.0792    0.0000 C   0  0  0
    0.1437    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
  8 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 18 19  1
 19 20  2
  3 20  1
 20 21  1
 21 22  1
 19 23  1
  5 23  2
 11 23  1
M  END
> <Name>
Molecule449

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
450

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
307.34317

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule452
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -3.7021    2.0300    0.0000 O   0  0  0
   -3.7000    0.8300    0.0000 C   0  0  0
   -4.9200    0.1300    0.0000 C   0  0  0
   -4.9200   -1.2600    0.0000 C   0  0  0
   -3.7000   -1.9600    0.0000 C   0  0  0
   -2.4700   -1.2600    0.0000 C   0  0  0
   -1.2400   -1.9600    0.0000 O   0  0  0
    0.0000   -1.2600    0.0000 C   0  0  0
    1.2100   -1.9600    0.0000 C   0  0  0
    2.4400   -1.2600    0.0000 C   0  0  0
    3.5400   -1.8300    0.0000 O   0  0  0
    4.6600   -1.1100    0.0000 C   0  0  3
    5.7400   -1.8300    0.0000 O   0  0  0
    6.8400   -1.1100    0.0000 C   0  0  0
    6.8400    0.1300    0.0000 C   0  0  0
    4.6600    0.1300    0.0000 C   0  0  3
    2.4400    0.1300    0.0000 C   0  0  0
    1.2100    0.8300    0.0000 C   0  0  0
    1.2058    2.0300    0.0000 O   0  0  0
    0.0000    0.1300    0.0000 C   0  0  0
   -1.2400    0.8300    0.0000 C   0  0  0
   -1.2421    2.0300    0.0000 O   0  0  0
   -2.4700    0.1300    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 12 11  1
 12 13  1
 13 14  1
 14 15  1
 16 15  1
 12 16  1
 16 17  1
 10 17  2
 17 18  1
 18 19  1
 18 20  2
  8 20  1
 20 21  1
 21 22  2
 21 23  1
  2 23  1
  6 23  2
M  END
> <Name>
Molecule452

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
453

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
312.27357

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule463
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 O   0  0  0
    5.2030   -1.5008    0.0000 N   0  0  0
    6.2431   -2.0994    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
  6 11  1
 11 12  2
M  END
> <Name>
Molecule463

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
465

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
174.1546

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule464
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    3.9000    1.9500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
  1  2  1
  2  3  1
  4  3  1
  4  5  1
  4  6  1
  6  7  2
  6  8  1
  8  9  1
  8 10  1
M  END
> <Name>
Molecule464

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
466

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
148.15707

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule465
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
M  END
> <Name>
Molecule465

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
467

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
130.1418

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule466
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -6.0764    0.9629    0.0000 O   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  3
   -5.0306   -1.0295    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -1.0666   -3.0480    0.0000 Br  0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  3
   -3.7316    2.3699    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 11 16  1
 16 17  2
  8 17  1
 17 18  1
 18 19  2
  5 19  1
 20 19  1
  2 20  1
 20 21  1
M  END
> <Name>
Molecule466

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
468

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
341.19861

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule469
  MOLSOFT 08121118112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.5020   -3.0100    0.0000 C   0  0  0
    1.5000   -1.8100    0.0000 C   0  0  3
    2.8300   -1.0300    0.0000 C   0  0  0
    4.1600   -1.8100    0.0000 C   0  0  0
    5.5000   -1.0300    0.0000 C   0  0  0
    5.5000    0.5000    0.0000 C   0  0  3
    6.5386    1.1011    0.0000 O   0  0  0
    4.1600    1.2700    0.0000 C   0  0  0
    2.8300    0.5000    0.0000 C   0  0  0
    1.5000    1.2700    0.0000 C   0  0  0
    0.1600    0.5000    0.0000 C   0  0  0
   -1.1400    1.2700    0.0000 C   0  0  0
   -2.4800    0.5000    0.0000 C   0  0  0
   -3.8100    1.2700    0.0000 C   0  0  0
   -5.1500    0.5000    0.0000 C   0  0  0
   -6.1886    1.1011    0.0000 O   0  0  0
   -5.1500   -1.0300    0.0000 C   0  0  0
   -3.8100   -1.8100    0.0000 C   0  0  0
   -3.8080   -3.0100    0.0000 O   0  0  0
   -2.4800   -1.0300    0.0000 C   0  0  0
   -1.1400   -1.8100    0.0000 C   0  0  0
   -1.1320   -3.0100    0.0000 O   0  0  0
    0.1600   -1.0300    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 15 17  2
 17 18  1
 18 19  1
 18 20  2
 13 20  1
 20 21  1
 21 22  2
 21 23  1
  2 23  1
M  END
> <Name>
Molecule469

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
471

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
322.39603

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule471
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.7115   -6.7312    0.0000 C   0  0  0
   -1.1217   -5.6035    0.0000 C   0  0  0
   -0.1575   -4.4534    0.0000 C   0  0  0
    0.8068   -3.3033    0.0000 C   0  0  0
    1.7710   -2.1532    0.0000 C   0  0  3
    2.9528   -2.3614    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    2.5629    0.0216    0.0000 C   0  0  0
    3.8982   -0.6635    0.0000 C   0  0  0
    4.9069   -0.0134    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  3
  5  4  1
  5  6  1
  5  7  1
  7  8  1
  8  9  1
  9 10  2
  7 11  1
 11 12  2
 11 13  1
 13 14  1
 14 15  2
 14 16  1
 16 17  1
 16 18  1
  7 18  1
 18 19  2
M  END
> <Name>
Molecule471

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
473

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
262.30431

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule472
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.1541   -0.9053    0.0000 C   0  0  0
    5.1933   -1.5053    0.0000 C   0  0  0
    6.2324   -0.9050    0.0000 O   0  0  0
    5.1929   -3.0062    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    2.8509   -5.8560    0.0000 O   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    5.1895   -7.5109    0.0000 C   0  0  0
    6.4885   -8.2610    0.0000 C   0  0  0
    7.7875   -7.5110    0.0000 C   0  0  0
    7.7876   -6.0110    0.0000 C   0  0  0
    6.4885   -5.2610    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
  5 15  1
 15 16  2
 15 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
M  END
> <Name>
Molecule472

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
474

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
299.32118

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule475
  MOLSOFT 08121118112D

 21 21  0  0  0  0  0  0  0  0999 V2000
   12.7394   -1.3297    0.0000 C   0  0  0
   11.6990   -0.7319    0.0000 S   0  0  0
   10.4003   -1.4841    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  3
    6.4990   -0.7409    0.0000 N   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    5.2024   -2.6932    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
    7.7998   -2.9895    0.0000 C   0  0  0
    6.7608   -3.5898    0.0000 O   0  0  0
    8.8391   -3.5895    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 11 17  1
 17 18  1
  5 19  1
 19 20  2
 19 21  1
M  END
> <Name>
Molecule475

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
477

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
352.23349

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule476
  MOLSOFT 08121118112D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6007    1.4973    0.0000 C   0  0  0
   -3.8994    0.7452    0.0000 C   0  0  0
   -5.1999    1.4944    0.0000 C   0  0  0
   -5.2023    2.9952    0.0000 C   0  0  0
   -6.5028    3.7443    0.0000 C   0  0  0
   -6.5048    4.9443    0.0000 O   0  0  0
   -7.5413    3.1429    0.0000 O   0  0  0
   -3.8969   -0.7556    0.0000 C   0  0  0
   -3.8950   -1.9556    0.0000 N   0  0  0
   -2.6050    2.9982    0.0000 C   0  0  0
   -1.3085    3.7527    0.0000 C   0  0  0
   -1.3135    5.2527    0.0000 C   0  0  0
   -2.6151    5.9983    0.0000 C   0  0  0
   -2.6232    7.4991    0.0000 O   0  0  0
   -3.6653    8.0942    0.0000 C   0  0  0
   -3.9116    5.2440    0.0000 C   0  0  0
   -3.9065    3.7440    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 13 15  1
 10 16  1
 16 17  3
  9 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  1
 21 24  1
 24 25  2
 18 25  1
M  END
> <Name>
Molecule476

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
478

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
337.36916

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule479
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
    8.7001    0.2709    0.0000 C   0  0  0
    7.6665   -0.3389    0.0000 C   0  0  0
    7.6783   -1.5388    0.0000 O   0  0  0
    6.3600    0.4000    0.0000 C   0  0  0
    6.3600    1.8600    0.0000 C   0  0  0
    5.0500    2.5700    0.0000 C   0  0  0
    3.8000    1.8600    0.0000 C   0  0  0
    2.5200    2.6000    0.0000 N   0  0  0
    1.2600    1.8600    0.0000 C   0  0  0
    1.2600    0.4000    0.0000 N   0  0  0
    2.5200   -0.3300    0.0000 C   0  0  0
    3.8000    0.4000    0.0000 C   0  0  0
    5.0500   -0.3600    0.0000 C   0  0  0
    0.0000   -0.3300    0.0000 C   0  0  0
    0.0041   -1.5300    0.0000 O   0  0  0
   -1.2800    0.4000    0.0000 C   0  0  0
   -2.5200   -0.3300    0.0000 C   0  0  0
   -3.7800    0.4000    0.0000 C   0  0  0
   -3.7800    1.8600    0.0000 C   0  0  0
   -2.5200    2.6000    0.0000 C   0  0  0
   -1.2800    1.8600    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
  7 12  1
 12 13  2
  4 13  1
 10 14  1
 14 15  2
 14 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  9 21  1
 16 21  1
M  END
> <Name>
Molecule479

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
481

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.28938

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule483
  MOLSOFT 08121118112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.1541   -0.9053    0.0000 C   0  0  0
    5.1933   -1.5053    0.0000 C   0  0  0
    6.2324   -0.9050    0.0000 O   0  0  0
    5.1929   -3.0062    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    2.8509   -5.8560    0.0000 O   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    5.1895   -7.5109    0.0000 C   0  0  0
    6.4885   -8.2610    0.0000 C   0  0  0
    7.7875   -7.5110    0.0000 C   0  0  0
    7.7876   -6.0110    0.0000 C   0  0  0
    6.4885   -5.2610    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 11 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
  5 20  1
 20 21  2
 20 22  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 22 27  1
M  END
> <Name>
Molecule483

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
485

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
361.39056

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule484
  MOLSOFT 08121118112D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.5973   -1.5031    0.0000 O   0  0  0
    3.8976   -0.7537    0.0000 C   0  0  0
    3.9019    0.7463    0.0000 C   0  0  0
    5.2031    1.4926    0.0000 C   0  0  0
    6.4999    0.7389    0.0000 C   0  0  0
    6.4957   -0.7611    0.0000 C   0  0  0
    5.1945   -1.5074    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 Si  0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    5.1876   -6.0124    0.0000 C   0  0  0
    5.1824   -7.5124    0.0000 C   0  0  0
    3.8808   -8.2579    0.0000 C   0  0  0
    2.5844   -7.5034    0.0000 C   0  0  0
    2.5895   -6.0034    0.0000 C   0  0  0
    1.2941   -3.7520    0.0000 O   0  0  0
   -0.0048   -3.0002    0.0000 C   0  0  0
   -1.3062   -3.7460    0.0000 C   0  0  0
   -2.6029   -2.9919    0.0000 C   0  0  0
   -2.5982   -1.4920    0.0000 C   0  0  0
   -1.2968   -0.7460    0.0000 C   0  0  0
   -0.0001   -1.5001    0.0000 C   0  0  0
    3.9229   -2.2437    0.0000 O   0  0  0
    5.2203   -2.9980    0.0000 C   0  0  0
    6.5232   -2.2546    0.0000 C   0  0  0
    7.8185   -3.0112    0.0000 C   0  0  0
    7.8109   -4.5112    0.0000 C   0  0  0
    6.5081   -5.2546    0.0000 C   0  0  0
    5.2129   -4.4981    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  1  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
  8 16  1
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
  8 23  1
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 27 28  1
 28 29  2
 24 29  1
M  END
> <Name>
Molecule484

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
486

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
400.4987

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule485
  MOLSOFT 08121118112D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -7.8056    4.9531    0.0000 C   0  0  0
   -7.8065    3.7531    0.0000 O   0  0  0
   -6.5078    3.0010    0.0000 C   0  0  0
   -5.2092    3.7519    0.0000 C   0  0  0
   -3.9097    3.0028    0.0000 C   0  0  0
   -3.9086    1.5029    0.0000 C   0  0  0
   -5.2071    0.7519    0.0000 C   0  0  0
   -6.5067    1.5010    0.0000 C   0  0  0
   -7.8044    0.7470    0.0000 N   0  3  0
   -7.8018   -0.4530    0.0000 O   0  0  0
   -8.8451    1.3444    0.0000 O   0  5  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 O   0  0  0
   -3.9091   -1.5019    0.0000 N   0  3  0
   -3.9072   -2.7019    0.0000 O   0  0  0
   -4.9494   -0.9039    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
  9 11  1
  6 12  1
 12 13  2
 13 14  1
 14 15  2
 14 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
 21 22  1
 12 22  1
 13 23  1
 23 24  2
 23 25  1
M  CHG  4   9   1  11  -1  23   1  25  -1
M  END
> <Name>
Molecule485

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
487

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
342.2598

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule486
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 S   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    6.2391   -0.6002    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  2
  5  8  1
M  END
> <Name>
Molecule486

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
488

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
138.18539

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule487
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule487

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
489

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.15062

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule492
  MOLSOFT 08121118112D

 33 34  0  0  0  0  0  0  0  0999 V2000
   11.1293   -9.7826    0.0000 N   0  0  0
    9.9542   -9.5395    0.0000 C   0  0  0
    9.4817   -8.1150    0.0000 C   0  0  0
    8.0120   -7.8110    0.0000 C   0  0  0
    7.5396   -6.3865    0.0000 C   0  0  0
    6.0699   -6.0824    0.0000 C   0  0  3
    5.2721   -6.9788    0.0000 N   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0
    6.3952   -3.7615    0.0000 O   0  0  0
    4.1277   -4.3539    0.0000 N   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  3
    2.1855   -2.6254    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    4.6507   -1.8062    0.0000 C   0  0  0
    5.8263   -2.0469    0.0000 O   0  0  0
    4.1767   -0.3822    0.0000 N   0  0  0
    5.1721    0.7409    0.0000 C   0  0  3
    4.6981    2.1649    0.0000 C   0  0  0
    5.6936    3.2881    0.0000 C   0  0  0
    5.2195    4.7121    0.0000 C   0  0  0
    6.2150    5.8353    0.0000 C   0  0  0
    5.8360    6.9738    0.0000 N   0  0  0
    6.6431    0.4430    0.0000 C   0  0  0
    7.4381    1.3419    0.0000 O   0  0  0
    7.0245   -0.6948    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  8  9  2
  8 10  1
 11 10  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 13 21  1
 16 21  1
 11 22  1
 22 23  2
 22 24  1
 25 24  1
 25 26  1
 26 27  1
 27 28  1
 28 29  1
 29 30  1
 25 31  1
 31 32  2
 31 33  1
M  END
> <Name>
Molecule492

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
494

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
460.56973

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule496
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -2.2488   -8.6111    0.0000 Cl  0  0  0
   -1.3110   -7.8624    0.0000 C   0  0  0
    0.0856   -8.4098    0.0000 C   0  0  0
    1.2579   -7.4740    0.0000 C   0  0  0
    1.0337   -5.9908    0.0000 C   0  0  0
    2.2047   -5.0521    0.0000 C   0  0  0
    1.9800   -3.5800    0.0000 N   0  0  0
    2.5400   -2.1300    0.0000 C   0  0  3
    1.0100   -2.3700    0.0000 C   0  0  3
    0.0900   -1.1500    0.0000 C   0  0  0
   -1.4500   -1.4000    0.0000 C   0  0  0
   -2.4300   -0.2100    0.0000 C   0  0  0
   -1.8700    1.2000    0.0000 C   0  0  0
   -0.3200    1.4400    0.0000 C   0  0  0
    0.5700    0.2700    0.0000 C   0  0  0
    2.1200    0.5100    0.0000 C   0  0  0
    2.6800    1.9200    0.0000 C   0  0  0
    4.2100    2.1600    0.0000 C   0  0  0
    5.1800    0.9500    0.0000 C   0  0  0
    4.6300   -0.4300    0.0000 C   0  0  0
    3.1000   -0.6700    0.0000 C   0  0  0
   -0.3630   -5.4435    0.0000 C   0  0  0
   -1.5353   -6.3793    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  8  7  1
  8  9  1
  9  7  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  8 21  1
 16 21  1
  5 22  1
 22 23  2
  2 23  1
M  END
> <Name>
Molecule496

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
498

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
317.81144

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule498
  MOLSOFT 08121118112D

  2  1  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
  1  2  2
M  END
> <Name>
Molecule498

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
500

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
28.05316

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule499
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -3.3560    1.3452    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 S   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -0.9940    3.0137    0.0000 S   0  0  0
    0.0483    3.6083    0.0000 O   0  0  0
   -2.0299    3.6195    0.0000 O   0  0  0
   -0.9876    4.2137    0.0000 O   0  0  0
    4.0896    0.0290    0.0000 C   0  0  0
    4.9234    1.2700    0.0000 C   0  0  0
    6.4199    1.1671    0.0000 C   0  0  0
    7.0791   -0.1803    0.0000 C   0  0  0
    8.2762   -0.2625    0.0000 N   0  0  0
    6.2418   -1.4248    0.0000 C   0  0  0
    4.7453   -1.3220    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  5  9  1
  9 10  2
  2 10  1
 10 11  1
 11 12  2
 11 13  2
 11 14  1
  7 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 18 20  1
 20 21  2
 15 21  1
M  END
> <Name>
Molecule499

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
501

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
320.38668

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule506
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.2384   -0.9019    0.0000 C   0  0  0
    5.1988   -1.5012    0.0000 C   0  0  0
    3.8990   -0.7508    0.0000 N   0  0  0
    2.5988   -1.5004    0.0000 S   0  0  0
    2.5984   -2.7004    0.0000 O   0  0  0
    3.6377   -2.1009    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  2
  4  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
M  END
> <Name>
Molecule506

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
508

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
199.27002

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule509
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -1.2893    3.1522    0.0000 C   0  0  0
   -2.3315    3.7471    0.0000 C   0  0  0
   -2.3370    4.9471    0.0000 O   0  0  0
   -3.6273    2.9899    0.0000 O   0  0  0
   -3.6204    1.4891    0.0000 C   0  0  3
   -4.9153    0.7304    0.0000 C   0  0  3
   -5.5820   -0.5251    0.0000 C   0  0  0
   -6.3363    0.7714    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  1
  6  8  1
  5  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 12 16  1
 16 17  2
  9 17  1
M  END
> <Name>
Molecule509

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
511

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
236.22068

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule513
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -4.9360   -1.3500    0.0000 O   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -2.5978    2.7002    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
 15 16  2
 15 17  1
  6 17  1
 17 18  2
  2 18  1
 18 19  1
M  END
> <Name>
Molecule513

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
515

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
254.2375

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule514
  MOLSOFT 08121118112D

 30 34  0  0  0  0  0  0  0  0999 V2000
   -1.1257   -3.6073    0.0000 N   0  0  0
   -1.1293   -2.4073    0.0000 C   0  0  0
    0.1651   -1.6416    0.0000 C   0  0  0
    1.5872   -2.0974    0.0000 N   0  0  0
    2.4623   -0.8758    0.0000 C   0  0  0
    1.5872    0.3093    0.0000 N   0  0  0
    0.1651   -0.1465    0.0000 C   0  0  0
   -1.1293    0.6192    0.0000 N   0  0  0
   -2.4420   -0.1465    0.0000 C   0  0  0
   -2.4420   -1.6416    0.0000 N   0  3  0
   -3.4826   -2.2392    0.0000 O   0  5  0
    2.0516    1.7340    0.0000 C   0  0  0
    3.5201    2.0440    0.0000 C   0  0  0
    4.0801    0.6525    0.0000 C   0  0  0
    5.5652    0.4417    0.0000 C   0  0  0
    6.4903    1.6225    0.0000 C   0  0  0
    5.9303    3.0140    0.0000 C   0  0  0
    4.4452    3.2248    0.0000 C   0  0  0
    1.0482    2.8500    0.0000 C   0  0  0
   -0.2245    2.0561    0.0000 C   0  0  0
   -1.5484    2.7612    0.0000 C   0  0  0
   -1.5996    4.2603    0.0000 C   0  0  0
   -0.3270    5.0543    0.0000 C   0  0  0
    0.9969    4.3491    0.0000 C   0  0  0
    2.5169    3.1608    0.0000 C   0  0  0
    3.9844    3.4711    0.0000 C   0  0  0
    4.4494    4.8972    0.0000 C   0  0  0
    3.4469    6.0130    0.0000 C   0  0  0
    1.9793    5.7026    0.0000 C   0  0  0
    1.5143    4.2765    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  3  7  1
  7  8  2
  8  9  1
  9 10  2
  2 10  1
 10 11  1
  6 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 12 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 19 24  1
 12 25  1
 25 26  2
 26 27  1
 27 28  2
 28 29  1
 29 30  2
 25 30  1
M  CHG  2  10   1  11  -1
M  END
> <Name>
Molecule514

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
516

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
393.44056

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule520
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  2
M  END
> <Name>
Molecule520

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
522

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
156.22544

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule524
  MOLSOFT 08121118112D

 48 51  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -2.3421   -3.1476    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  3
   -2.6078   -5.9988    0.0000 N   0  0  0
   -2.6109   -7.4996    0.0000 N   0  0  0
   -3.9117   -8.2482    0.0000 C   0  0  0
   -5.2082   -7.4937    0.0000 C   0  0  0
   -6.5099   -8.2392    0.0000 C   0  0  0
   -6.5150   -9.7392    0.0000 C   0  0  0
   -5.2186  -10.4937    0.0000 C   0  0  0
   -3.9170   -9.7482    0.0000 C   0  0  0
   -2.8798  -10.3518    0.0000 Cl  0  0  0
   -7.8173  -10.4851    0.0000 C   0  0  0
   -9.1150   -9.7327    0.0000 C   0  0  0
  -10.4155  -10.4803    0.0000 C   0  0  0
  -10.4183  -11.9803    0.0000 C   0  0  0
  -11.7210  -12.7256    0.0000 N   0  0  0
  -13.0182  -11.9709    0.0000 N   0  0  0
  -14.3209  -12.7162    0.0000 C   0  0  3
  -14.3233  -14.2171    0.0000 C   0  0  0
  -13.2853  -14.8193    0.0000 O   0  0  0
  -15.3636  -14.8151    0.0000 C   0  0  0
  -15.6182  -11.9616    0.0000 C   0  0  0
  -15.6139  -10.7616    0.0000 O   0  0  0
  -16.9209  -12.7069    0.0000 N   0  0  0
  -18.2182  -11.9522    0.0000 C   0  0  0
  -18.2103  -10.4521    0.0000 C   0  0  0
  -19.5053   -9.6952    0.0000 C   0  0  0
  -20.8083  -10.4383    0.0000 C   0  0  0
  -20.8163  -11.9383    0.0000 C   0  0  0
  -19.5213  -12.6952    0.0000 C   0  0  0
  -19.5324  -14.1960    0.0000 O   0  0  0
  -20.5757  -14.7889    0.0000 C   0  0  0
   -9.1206  -12.7327    0.0000 C   0  0  0
   -9.1229  -13.9327    0.0000 Cl  0  0  0
   -7.8202  -11.9852    0.0000 C   0  0  0
   -0.0101   -6.0056    0.0000 C   0  0  0
   -0.0139   -7.2056    0.0000 O   0  0  0
    1.0312   -5.4092    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  1
 10 11  2
 12 10  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
 20 21  1
 18 22  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 28 27  1
 28 29  1
 29 30  2
 29 31  1
 28 32  1
 32 33  2
 32 34  1
 34 35  1
 35 36  2
 36 37  1
 37 38  2
 38 39  1
 39 40  2
 35 40  1
 40 41  1
 41 42  1
 25 43  1
 43 44  1
 43 45  2
 22 45  1
 12 46  1
 46 47  2
 46 48  1
M  END
> <Name>
Molecule524

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
2

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
526

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
689.5446

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule527
  MOLSOFT 08121118112D

 39 42  0  0  0  0  0  0  0  0999 V2000
   -9.3384   -3.6122    0.0000 C   0  0  0
  -10.3796   -3.0157    0.0000 C   0  0  0
  -11.4166   -3.6195    0.0000 O   0  0  0
  -10.3841   -1.5148    0.0000 N   0  0  0
   -9.0871   -0.7597    0.0000 C   0  0  0
   -9.0917    0.7411    0.0000 C   0  0  0
   -7.7947    1.4963    0.0000 C   0  0  0
   -7.7970    2.9963    0.0000 C   0  0  0
   -6.4992    3.7484    0.0000 C   0  0  0
   -5.1990    3.0005    0.0000 C   0  0  0
   -4.1607    3.6022    0.0000 O   0  0  0
   -5.1965    1.5004    0.0000 C   0  0  0
   -6.4944    0.7484    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -4.9360   -1.3500    0.0000 O   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    4.9360   -1.3500    0.0000 O   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    5.1950    1.5032    0.0000 C   0  0  0
    5.1933    2.7032    0.0000 O   0  0  0
    6.2352    0.9050    0.0000 O   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    2.6098    3.0009    0.0000 C   0  0  0
    3.6534    3.5933    0.0000 O   0  0  0
    1.5752    3.6089    0.0000 O   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -2.5978    2.7002    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
  7 13  1
 12 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  1
 17 19  2
 19 20  1
 20 21  2
 20 22  1
 22 23  2
 23 24  1
 24 25  1
 24 26  2
 26 27  1
 27 28  2
 27 29  1
 26 30  1
 30 31  1
 31 32  2
 31 33  1
 30 34  2
 22 34  1
 34 35  1
 35 36  2
 35 37  1
 19 37  1
 37 38  2
 14 38  1
 38 39  1
M  END
> <Name>
Molecule527

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
529

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
537.42855

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule528
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -6.2395    3.5946    0.0000 N   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -6.2352    0.8946    0.0000 O   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  5  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  1
 14 16  2
  9 16  1
M  END
> <Name>
Molecule528

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
530

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
216.23587

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule529
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    5.9426    3.1281    0.0000 C   0  0  0
    6.9827    2.5296    0.0000 S   0  0  0
    8.0209    3.1313    0.0000 O   0  0  0
    6.9808    3.7296    0.0000 O   0  0  0
    6.9843    1.0287    0.0000 O   0  0  0
    5.6911    0.2791    0.0000 C   0  0  0
    5.3022   -1.1696    0.0000 C   0  0  0
    3.8982   -0.7550    0.0000 N   0  0  0
    4.2423    0.6679    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.8915   -3.7585    0.0000 C   0  0  0
    3.8864   -5.2585    0.0000 C   0  0  0
    2.5847   -6.0040    0.0000 C   0  0  0
    1.2883   -5.2495    0.0000 C   0  0  0
    1.2935   -3.7495    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  6  9  1
  8 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 10 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
M  END
> <Name>
Molecule529

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
531

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
317.40266

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule534
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.6852   -0.3846    0.0000 C   0  0  0
    1.3514    1.0778    0.0000 C   0  0  0
    0.0000    1.7286    0.0000 C   0  0  0
   -1.3515    1.0777    0.0000 C   0  0  0
   -1.6852   -0.3847    0.0000 N   0  0  0
   -0.7500   -1.5574    0.0000 C   0  0  0
    0.7500   -1.5574    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  1  7  1
M  END
> <Name>
Molecule534

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
536

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
99.17412

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule539
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -6.0400    0.9791    0.0000 O   0  5  0
   -4.9998    1.5775    0.0000 N   0  3  0
   -4.9984    2.7775    0.0000 O   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
    2.4670   -2.8205    0.0000 N   0  3  0
    3.5033   -3.4255    0.0000 O   0  0  0
    1.4251   -3.4159    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
  7 15  1
 15 16  2
  4 16  1
 10 17  1
 17 18  2
 17 19  1
M  CHG  4   1  -1   2   1  17   1  19  -1
M  END
> <Name>
Molecule539

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
541

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
257.20168

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule542
  MOLSOFT 08121118112D

 25 25  0  0  0  0  0  0  0  0999 V2000
   20.4723  -10.4261    0.0000 C   0  0  0
   19.7650   -9.4568    0.0000 C   0  0  0
   18.2726   -9.6158    0.0000 C   0  0  0
   17.3879   -8.4035    0.0000 C   0  0  0
   15.8955   -8.5625    0.0000 C   0  0  0
   15.0108   -7.3501    0.0000 C   0  0  0
   13.5185   -7.5092    0.0000 C   0  0  0
   12.6338   -6.2968    0.0000 C   0  0  0
   11.1414   -6.4558    0.0000 C   0  0  0
   10.2567   -5.2435    0.0000 C   0  0  0
    8.7644   -5.4025    0.0000 C   0  0  0
    7.8797   -4.1902    0.0000 C   0  0  0
    6.3873   -4.3492    0.0000 C   0  0  0
    5.5026   -3.1368    0.0000 C   0  0  0
    4.0102   -3.2959    0.0000 C   0  0  0
    3.1255   -2.0835    0.0000 C   0  0  0
    1.6332   -2.2426    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 N   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
   -1.6332   -2.2426    0.0000 C   0  0  0
   -3.1255   -2.0835    0.0000 C   0  0  0
   -3.8329   -3.0529    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  1
 21 22  1
 18 22  1
 22 23  1
 23 24  1
 24 25  1
M  END
> <Name>
Molecule542

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
544

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
352.59756

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule547
  MOLSOFT 08121118112D

 24 28  0  0  0  0  0  0  0  0999 V2000
    9.1092    5.0603    0.0000 O   0  0  0
    8.2749    4.1977    0.0000 C   0  0  3
    8.6766    2.7918    0.0000 C   0  0  0
    7.6322    1.6871    0.0000 C   0  0  0
    6.1861    2.0486    0.0000 C   0  0  0
    5.7442    3.4947    0.0000 C   0  0  0
    6.8288    4.5592    0.0000 C   0  0  3
    6.5139    5.7172    0.0000 O   0  0  0
    4.3383    3.8563    0.0000 C   0  0  0
    3.9366    5.3024    0.0000 C   0  0  0
    2.4905    5.7041    0.0000 C   0  0  0
    1.4059    4.5994    0.0000 C   0  0  0
    1.8478    3.1332    0.0000 C   0  0  0
    3.2939    2.7516    0.0000 C   0  0  0
    3.6956    1.3256    0.0000 C   0  0  0
    2.6512    0.2410    0.0000 C   0  0  0
    3.0529   -1.2453    0.0000 C   0  0  0
    2.0085   -2.2897    0.0000 C   0  0  0
    2.4102   -3.7558    0.0000 C   0  0  0
    3.8161   -4.0973    0.0000 C   0  0  0
    4.8605   -3.0529    0.0000 C   0  0  0
    4.4588   -1.6068    0.0000 C   0  0  0
    5.5434   -0.4619    0.0000 C   0  0  0
    5.1015    0.9440    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  7  6  1
  2  7  1
  7  8  1
  6  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
 22 23  1
 23 24  2
  5 24  1
 15 24  1
M  END
> <Name>
Molecule547

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
549

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
312.36124

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule548
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    3.0250    6.1668    0.0000 C   0  0  0
    2.4327    5.1232    0.0000 O   0  0  0
    3.1918    3.8285    0.0000 C   0  0  0
    4.3918    3.8370    0.0000 O   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.0746    1.1530    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 N   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 10 15  1
 15 16  2
  7 16  1
 16 17  1
  5 17  1
M  END
> <Name>
Molecule548

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
550

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.23069

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule549
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -2.8773   -3.1970    0.0000 O   0  5  0
   -3.5565   -2.2077    0.0000 N   0  3  0
   -4.7528   -2.3016    0.0000 O   0  0  0
   -2.9074   -0.8526    0.0000 C   0  0  0
   -3.8474    0.4372    0.0000 C   0  0  0
   -2.8418    1.7488    0.0000 C   0  0  0
   -1.5084    1.7051    0.0000 C   0  0  0
   -0.7433    2.9949    0.0000 C   0  0  0
    0.7651    2.9949    0.0000 C   0  0  0
    1.5084    1.6832    0.0000 C   0  0  0
    2.9511    1.6395    0.0000 C   0  0  0
    3.8256    0.4372    0.0000 C   0  0  0
    3.0604   -0.8526    0.0000 C   0  0  0
    1.4865   -0.9181    0.0000 C   0  0  0
    0.7214   -2.2079    0.0000 C   0  0  0
    1.4428   -3.5195    0.0000 C   0  0  0
    0.7214   -4.8311    0.0000 C   0  0  0
   -0.7870   -4.7874    0.0000 C   0  0  0
   -1.5302   -3.4758    0.0000 C   0  0  0
   -0.7651   -2.2079    0.0000 C   0  0  0
   -1.5084   -0.8963    0.0000 C   0  0  0
   -0.7433    0.3935    0.0000 C   0  0  0
    0.7433    0.3716    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 15 20  1
 20 21  2
  4 21  1
 21 22  1
  7 22  1
 22 23  2
 10 23  1
 14 23  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule549

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
551

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
301.3386

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule552
  MOLSOFT 08121118112D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  0  0
   -2.5951   -3.0039    0.0000 N   0  3  0
   -1.5548   -3.6021    0.0000 O   0  5  0
   -3.8933   -3.7570    0.0000 C   0  0  0
   -5.1925   -3.0071    0.0000 C   0  0  0
   -6.4915   -3.7571    0.0000 C   0  0  0
   -7.7928   -3.0094    0.0000 N   0  0  0
   -9.0915   -3.7617    0.0000 C   0  0  0
  -10.1319   -3.1639    0.0000 O   0  0  0
   -9.0893   -4.9617    0.0000 C   0  0  0
   -6.4914   -5.2571    0.0000 C   0  0  0
   -5.1924   -6.0071    0.0000 C   0  0  0
   -3.8934   -5.2570    0.0000 C   0  0  0
   -2.8541   -5.8570    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  2
  5 11  1
 10 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
 16 17  1
 17 18  1
 18 19  1
 19 20  2
 19 21  1
 17 22  2
 22 23  1
 23 24  2
 15 24  1
 24 25  1
M  CHG  2  13   1  14  -1
M  END
> <Name>
Molecule552

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
2

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
554

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
340.37639

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule554
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -7.7876   -1.5212    0.0000 N   0  0  0
   -7.7817   -2.7212    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 13 16  1
 16 17  2
  8 18  1
 18 19  2
  5 19  1
M  END
> <Name>
Molecule554

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
556

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
256.25668

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule557
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.5972    1.5031    0.0000 N   0  0  0
    2.5955    2.7031    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  7  8  1
  8  9  1
  7 10  1
 10 11  2
  2 11  1
 11 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule557

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
2

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
559

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
199.16406

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
2

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule558
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
    6.9082    2.4146    0.0000 C   0  0  0
    6.3215    1.3677    0.0000 C   0  0  0
    4.8208    1.3475    0.0000 O   0  0  0
    4.0872    0.0382    0.0000 C   0  0  0
    4.7008   -0.9930    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    5.5962   -4.6599    0.0000 C   0  0  0
    6.0655   -6.0846    0.0000 C   0  0  0
    5.0663   -7.2034    0.0000 C   0  0  0
    5.4418   -8.3431    0.0000 C   0  0  0
    3.5978   -6.8975    0.0000 C   0  0  0
    3.1285   -5.4728    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
  6 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 20 22  1
 22 23  2
 17 23  1
M  END
> <Name>
Molecule558

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
560

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
306.35842

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule560
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    7.6431   -0.8202    0.0000 C   0  0  0
    6.6108   -1.4320    0.0000 O   0  0  0
    5.3021   -0.6973    0.0000 C   0  0  0
    5.2880    0.5026    0.0000 O   0  0  0
    4.0197   -1.4569    0.0000 C   0  0  3
    3.2676   -2.7548    0.0000 O   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  3
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  5  3  1
  5  6  1
  7  6  1
  5  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
M  END
> <Name>
Molecule560

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
562

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
178.1846

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule561
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  4  9  1
M  END
> <Name>
Molecule561

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
563

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
127.22727

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule563
  MOLSOFT 08121118112D

 40 43  0  0  0  0  0  0  0  0999 V2000
    3.6193    9.1005    0.0000 O   0  0  0
    3.6190   10.3005    0.0000 C   0  0  0
    4.6583   10.9003    0.0000 O   0  0  0
    2.3211   11.0488    0.0000 C   0  0  3
    2.1552   12.5396    0.0000 C   0  0  0
    0.6861   12.8425    0.0000 S   0  0  0
   -0.0559   11.5388    0.0000 C   0  0  3
    0.9590   10.4517    0.0000 N   0  0  0
    0.6590    8.9812    0.0000 C   0  0  0
   -0.4793    8.6014    0.0000 O   0  0  0
    1.7819    7.9854    0.0000 C   0  0  0
    1.4819    6.5149    0.0000 C   0  0  0
    2.6048    5.5191    0.0000 S   0  0  0
    2.3048    4.0485    0.0000 S   0  0  0
    3.4277    3.0528    0.0000 C   0  0  0
    3.1277    1.5822    0.0000 C   0  0  0
    4.2506    0.5865    0.0000 C   0  0  0
    5.3890    0.9663    0.0000 O   0  0  0
    3.9511   -0.8815    0.0000 N   0  0  0
    4.9531   -1.9978    0.0000 C   0  0  3
    4.2010   -3.2956    0.0000 C   0  0  0
    2.7343   -2.9815    0.0000 S   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  3
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
    6.4437   -1.8466    0.0000 C   0  0  0
    7.1461   -2.8196    0.0000 O   0  0  0
    6.9354   -0.7520    0.0000 O   0  0  0
   -1.5465   11.3639    0.0000 C   0  0  0
   -2.3412   12.6383    0.0000 C   0  0  0
   -3.8401   12.5823    0.0000 C   0  0  0
   -4.5411   11.2562    0.0000 C   0  0  0
   -3.7431    9.9860    0.0000 C   0  0  0
   -2.2442   10.0420    0.0000 C   0  0  0
   -1.6055    9.0261    0.0000 O   0  0  0
  1  2  1
  2  3  2
  4  2  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  4  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  2
 17 19  1
 20 19  1
 20 21  1
 21 22  1
 23 22  1
 23 19  1
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 27 28  1
 28 29  2
 24 29  1
 29 30  1
 20 31  1
 31 32  2
 31 33  1
  7 34  1
 34 35  2
 35 36  1
 36 37  2
 37 38  1
 38 39  2
 34 39  1
 39 40  1
M  END
> <Name>
Molecule563

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
565

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
624.76912

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule566
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.1955    0.2934    0.0000 C   0  0  0
    3.9511   -0.8815    0.0000 N   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  3
    2.7343   -2.9815    0.0000 C   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  3
    4.6873   -4.3927    0.0000 O   0  0  0
    4.9531   -1.9978    0.0000 C   0  0  0
    6.1467   -1.8743    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  5  4  1
  5  6  1
  5  7  1
  2  7  1
  7  8  2
  3  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
M  END
> <Name>
Molecule566

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
568

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
192.21447

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule570
  MOLSOFT 08121118112D

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    2.5969   -1.5008    0.0000 C   0  0  0
    1.5568   -2.0994    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 S   0  0  0
    5.2000    0.0000    0.0000 S   0  0  0
    6.5000    0.7500    0.0000 S   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  3
   10.3999    0.0000    0.0000 N   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   11.6999    1.9500    0.0000 O   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  3
   15.5999   -1.2000    0.0000 N   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   17.9393    0.1503    0.0000 O   0  0  0
   16.8999    1.9500    0.0000 O   0  0  0
    9.1030    2.2508    0.0000 C   0  0  0
    8.0648    2.8526    0.0000 O   0  0  0
   10.4038    2.9994    0.0000 N   0  0  0
   10.4069    4.5002    0.0000 C   0  0  0
   11.7077    5.2488    0.0000 C   0  0  0
   11.7102    6.4488    0.0000 O   0  0  0
   12.7459    4.6470    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  1
 11 10  1
 11 12  1
 12 13  1
 13 14  2
 13 15  1
 15 16  1
 17 16  1
 17 18  1
 17 19  1
 19 20  2
 19 21  1
 11 22  1
 22 23  2
 22 24  1
 24 25  1
 25 26  1
 26 27  2
 26 28  1
M  END
> <Name>
Molecule570

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
572

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
454.58513

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule571
  MOLSOFT 08121118112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  3
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.7876   -1.5212    0.0000 O   0  0  0
   -7.7802   -3.0220    0.0000 C   0  0  0
   -8.8161   -3.6277    0.0000 O   0  0  0
   -6.7379   -3.6166    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -2.6030    2.9985    0.0000 C   0  0  0
   -3.9023    3.7481    0.0000 C   0  0  0
   -3.9029    5.2481    0.0000 C   0  0  0
   -2.6041    5.9986    0.0000 C   0  0  0
   -1.3048    5.2491    0.0000 C   0  0  0
   -1.3042    3.7491    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 11  8  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 17 18  2
 17 19  1
 15 20  1
 20 21  2
 12 21  1
 11 22  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 22 27  1
M  END
> <Name>
Molecule571

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
573

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
361.39056

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule572
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -2.5563    9.4552    0.0000 C   0  0  0
   -2.5634    8.2553    0.0000 C   0  0  0
   -1.2688    7.4976    0.0000 C   0  0  0
   -1.2777    5.9976    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -3.8757    6.0130    0.0000 C   0  0  0
   -3.8669    7.5130    0.0000 C   0  0  0
   -5.1799    5.2703    0.0000 S   0  0  0
   -5.1879    4.0704    0.0000 O   0  0  0
   -6.2154    5.8768    0.0000 O   0  0  0
   -6.2230    4.6770    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  8 18  1
 13 18  1
  5 19  1
 19 20  2
  2 20  1
 19 21  1
 21 22  2
 21 23  2
 21 24  1
M  END
> <Name>
Molecule572

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
574

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
342.36905

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule573
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -2.3447   -3.1374    0.0000 C   0  0  0
   -1.3074   -3.7406    0.0000 N   0  0  0
   -0.0048   -2.9950    0.0000 C   0  0  0
    1.2926   -3.7495    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5030    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.6387    0.8962    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8934   -3.7569    0.0000 C   0  0  0
    5.1961   -3.0132    0.0000 C   0  0  0
    6.4915   -3.7695    0.0000 C   0  0  0
    6.4843   -5.2694    0.0000 C   0  0  0
    5.1817   -6.0132    0.0000 C   0  0  0
    3.8862   -5.2570    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 10 13  1
 13 14  2
  7 14  1
  5 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
M  END
> <Name>
Molecule573

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
575

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
271.35744

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule575
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    6.2100   -4.1062    0.0000 C   0  0  0
    5.5026   -3.1368    0.0000 O   0  0  0
    4.0102   -3.2959    0.0000 C   0  0  0
    3.1255   -2.0835    0.0000 C   0  0  3
    3.6117   -0.9864    0.0000 O   0  0  0
    1.6332   -2.2426    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 N   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.6332   -2.2426    0.0000 N   0  3  0
   -2.8264   -2.1154    0.0000 O   0  0  0
   -1.1470   -3.3397    0.0000 O   0  5  0
  1  2  1
  2  3  1
  4  3  1
  4  5  1
  4  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  7 11  1
 11 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule575

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
577

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
201.17994

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule578
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 Cl  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
M  END
> <Name>
Molecule578

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
580

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
104.57796

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule579
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -2.3272    3.6028    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -3.9122    1.4966    0.0000 C   0  0  0
   -4.9506    0.8952    0.0000 O   0  0  0
   -3.9141    2.6966    0.0000 O   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6486   -1.3517    0.0000 O   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  5  7  1
  4  8  1
  8  9  1
  8 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  3 16  1
 11 16  1
M  END
> <Name>
Molecule579

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
581

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
219.19346

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule580
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  3
    3.6331   -3.6060    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
M  END
> <Name>
Molecule580

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
582

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
135.20622

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule584
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
M  END
> <Name>
Molecule584

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
587

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
142.1971

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule585
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    5.2000   -1.2000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 S   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  6  4  1
  6  7  1
  6  8  1
  8  9  1
M  END
> <Name>
Molecule585

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
588

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
149.21133

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule586
  MOLSOFT 08121118112D

 12 14  0  0  0  0  0  0  0  0999 V2000
    2.2688   -1.0186    0.0000 O   0  0  0
    2.7318    0.3704    0.0000 C   0  0  0
    1.5048    1.2733    0.0000 C   0  0  0
    0.3010    0.3704    0.0000 C   0  0  3
    0.7408   -1.0186    0.0000 C   0  0  3
   -0.4399   -1.9215    0.0000 O   0  0  0
   -1.6669   -1.0186    0.0000 C   0  0  0
   -3.1485   -1.3659    0.0000 C   0  0  0
   -4.1672    0.0000    0.0000 C   0  0  0
   -3.6810    1.1807    0.0000 C   0  0  0
   -2.2225    1.5280    0.0000 C   0  0  0
   -1.2039    0.3704    0.0000 C   0  0  0
  1  2  1
  2  3  2
  4  3  1
  4  5  1
  5  1  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  4 12  1
  7 12  1
M  END
> <Name>
Molecule586

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
589

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
160.16932

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule592
  MOLSOFT 08121118112D

 31 33  0  0  0  0  0  0  0  0999 V2000
   -5.2030    4.9560    0.0000 O   0  0  0
   -5.2049    3.7560    0.0000 C   0  0  0
   -3.9067    3.0027    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 O   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
    3.8926    1.4990    0.0000 C   0  0  0
    3.8951    2.9990    0.0000 C   0  0  0
    5.1953    3.7469    0.0000 C   0  0  0
    6.4931    2.9949    0.0000 C   0  0  0
    7.7926    3.7459    0.0000 O   0  0  0
    7.7928    5.2467    0.0000 C   0  0  0
    9.0922    5.9977    0.0000 C   0  0  0
    9.0924    7.1977    0.0000 O   0  0  0
    6.4907    1.4949    0.0000 C   0  0  0
    7.7878    0.7397    0.0000 O   0  0  0
    7.7832   -0.7611    0.0000 C   0  0  0
    9.0802   -1.5163    0.0000 C   0  0  0
    9.0766   -2.7163    0.0000 O   0  0  0
    5.1905    0.7469    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  7  9  2
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  1
  9 15  1
 15 16  2
  5 16  1
 13 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  1
 22 23  1
 23 24  1
 20 25  1
 25 26  1
 26 27  1
 27 28  1
 28 29  1
 25 30  2
 17 30  1
 12 31  1
M  END
> <Name>
Molecule592

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
595

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
434.39337

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule598
  MOLSOFT 08121118112D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.1541   -0.9053    0.0000 C   0  0  0
    5.1933   -1.5053    0.0000 C   0  0  0
    6.2324   -0.9050    0.0000 O   0  0  0
    5.1929   -3.0062    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
    3.8912   -5.2578    0.0000 C   0  0  0
    2.8509   -5.8560    0.0000 O   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    5.1895   -7.5109    0.0000 C   0  0  0
    6.4885   -8.2610    0.0000 C   0  0  0
    7.7875   -7.5110    0.0000 C   0  0  0
    7.7876   -6.0110    0.0000 C   0  0  0
    6.4885   -5.2610    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 11 14  1
 14 15  2
 14 16  1
  5 17  1
 17 18  2
 17 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 19 24  1
M  CHG  2  14   1  16  -1
M  END
> <Name>
Molecule598

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
601

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
330.29216

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule599
  MOLSOFT 08121118112D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 N   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.6060   -6.0003    0.0000 C   0  0  0
   -2.6060   -7.5003    0.0000 C   0  0  0
   -1.3070   -8.2503    0.0000 C   0  0  0
   -0.0080   -7.5003    0.0000 C   0  0  0
   -0.0079   -6.0003    0.0000 C   0  0  0
   -1.3071   -9.7511    0.0000 S   0  0  0
   -2.3459  -10.3518    0.0000 O   0  0  0
   -0.2676  -10.3508    0.0000 O   0  0  0
   -1.3065  -10.9511    0.0000 N   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -9.0983    3.7436    0.0000 S   0  0  0
  -10.1379    3.1442    0.0000 O   0  0  0
   -9.0979    4.9436    0.0000 O   0  0  0
  -10.1372    4.3440    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 14 17  1
 17 18  2
 17 19  2
 17 20  1
  6 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 23 28  1
 26 29  1
 29 30  2
 29 31  2
 29 32  1
M  END
> <Name>
Molecule599

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
602

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
474.51672

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
2

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule600
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.0948   -3.0233    0.0000 C   0  0  0
    7.7213   -1.9661    0.0000 O   0  0  0
    9.2581   -1.9826    0.0000 C   0  0  0
    9.8607   -3.0536    0.0000 O   0  0  0
   10.0416   -0.6605    0.0000 C   0  0  3
    9.4390    0.4105    0.0000 C   0  0  0
   11.5785   -0.6770    0.0000 C   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  2  3  1
  3  4  2
  5  3  1
  5  6  1
  5  7  1
  7  9  1
  8  9  2
  8 10  2
M  CHG  2   8   1  10  -1
M  END
> <Name>
Molecule600

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
603

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
143.14385

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule601
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
    1.9050   -5.0430    0.0000 C   0  0  0
    3.3017   -4.4961    0.0000 O   0  0  0
    2.1631   -3.6451    0.0000 C   0  0  3
    1.6100   -2.2500    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  1  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  7 12  1
 12 13  2
 13 14  1
 14 15  2
  6 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  4 21  1
 16 21  1
M  END
> <Name>
Molecule601

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
604

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.32456

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule603
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.5447    5.2243    0.0000 C   0  0  0
    2.3048    4.0485    0.0000 S   0  0  0
    3.4277    3.0528    0.0000 C   0  0  0
    3.1277    1.5822    0.0000 C   0  0  0
    4.2506    0.5865    0.0000 C   0  0  0
    5.3890    0.9663    0.0000 O   0  0  0
    3.9511   -0.8815    0.0000 N   0  0  0
    4.9531   -1.9978    0.0000 C   0  0  3
    4.2010   -3.2956    0.0000 C   0  0  0
    2.7343   -2.9815    0.0000 S   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  3
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
    6.4437   -1.8466    0.0000 C   0  0  0
    7.1461   -2.8196    0.0000 O   0  0  0
    6.9354   -0.7520    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  8  7  1
  8  9  1
  9 10  1
 11 10  1
 11  7  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
  8 19  1
 19 20  2
 19 21  1
M  END
> <Name>
Molecule603

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
606

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
327.41907

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule605
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    7.2672    1.7438    0.0000 O   0  0  0
    7.8568    0.6917    0.0000 C   0  0  3
    9.3642    0.6724    0.0000 O   0  0  0
   10.1012   -0.6426    0.0000 C   0  0  3
   11.6094   -0.6587    0.0000 C   0  0  0
    9.3308   -1.9383    0.0000 C   0  0  3
    9.9204   -2.9904    0.0000 O   0  0  0
    7.8234   -1.9191    0.0000 C   0  0  3
    7.2071   -2.9557    0.0000 O   0  0  0
    7.0864   -0.6040    0.0000 C   0  0  3
    5.8805   -0.5886    0.0000 O   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  2  1  1
  2  3  1
  4  3  1
  4  5  1
  4  6  1
  6  7  1
  6  8  1
  8  9  1
  8 10  1
  2 10  1
 10 11  1
  5 13  1
 12 13  2
 12 14  2
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule605

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
608

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
205.16864

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule606
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 F   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 F   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    3.9000    1.9500    0.0000 Cl  0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 F   0  0  0
    5.2000   -1.2000    0.0000 F   0  0  0
    6.2391   -0.6002    0.0000 F   0  0  0
  1  2  1
  2  3  1
  2  4  1
  5  4  1
  5  6  1
  5  7  1
  7  8  1
  7  9  1
  7 10  1
M  END
> <Name>
Molecule606

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
609

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
184.49239

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule608
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 S   0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0
   -2.5986    0.3004    0.0000 O   0  0  0
   -2.5998    3.0012    0.0000 C   0  0  0
   -3.8993    3.7504    0.0000 C   0  0  0
   -3.9002    5.2504    0.0000 C   0  0  0
   -2.6017    6.0012    0.0000 C   0  0  0
   -2.6024    7.2012    0.0000 Cl  0  0  0
   -1.3022    5.2521    0.0000 C   0  0  0
   -1.3012    3.7521    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  2
  2  9  1
  7 10  1
 10 11  2
 10 12  2
 10 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 16 18  1
 18 19  2
 13 19  1
M  END
> <Name>
Molecule608

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
611

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
339.5823

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule610
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -3.9072    2.7019    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 N   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.9091   -1.5019    0.0000 O   0  0  0
   -3.9072   -2.7019    0.0000 C   0  0  0
    3.8911   -1.5017    0.0000 N   0  0  0
    3.8894   -2.7017    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
  5 10  2
 10 11  1
 11 12  2
  3 12  1
 12 13  1
 13 14  1
  8 15  1
 15 16  2
M  END
> <Name>
Molecule610

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
613

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
222.24046

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule615
  MOLSOFT 08121118112D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -3.8933   -0.7554    0.0000 C   0  0  0
   -2.8522   -1.3521    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -9.0967    3.7462    0.0000 O   0  0  0
   -9.0947    5.2471    0.0000 C   0  0  0
   -8.0544    5.8453    0.0000 O   0  0  0
  -10.3929    6.0001    0.0000 C   0  0  0
  -10.3912    7.2001    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -2.6061    2.9986    0.0000 C   0  0  0
   -3.6472    3.5953    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  9 12  1
 12 13  2
 13 14  1
 14 15  1
 13 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  1
 21 22  2
 21 23  1
 23 24  1
 19 25  1
 25 26  2
 16 26  1
 12 27  1
 27 28  1
M  END
> <Name>
Molecule615

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
618

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
380.47671

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule617
  MOLSOFT 08121118112D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -3.6307    0.6000    0.0000 C   0  0  0
   -2.5914    0.0000    0.0000 C   0  0  3
   -2.5914   -1.4965    0.0000 C   0  0  0
   -1.2957   -2.2629    0.0000 C   0  0  0
    0.0000   -1.4965    0.0000 C   0  0  0
    1.2957   -2.2629    0.0000 C   0  0  0
    1.2957   -3.7637    0.0000 N   0  0  0
    2.5875   -4.5252    0.0000 C   0  0  0
    2.5739   -6.0251    0.0000 C   0  0  0
    1.2681   -6.7633    0.0000 C   0  0  0
    1.2572   -7.9633    0.0000 O   0  0  0
   -0.0241   -6.0016    0.0000 C   0  0  0
   -0.0105   -4.5016    0.0000 C   0  0  0
    2.5914   -1.4965    0.0000 C   0  0  0
    3.6338   -2.0910    0.0000 F   0  0  0
    2.5914    0.0000    0.0000 C   0  0  0
    1.2957    0.7482    0.0000 C   0  0  0
    1.2957    2.2447    0.0000 C   0  0  0
    2.3381    2.8392    0.0000 O   0  0  0
    0.0000    3.0112    0.0000 C   0  0  0
   -1.2957    2.2447    0.0000 C   0  0  0
   -1.2957    0.7482    0.0000 N   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -0.0031    4.5117    0.0000 C   0  0  0
   -1.0432    5.1102    0.0000 O   0  0  0
    1.0351    5.1135    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 10 12  1
 12 13  1
  7 13  1
  6 14  1
 14 15  1
 14 16  2
 16 17  1
 17 18  1
 18 19  2
 18 20  1
 20 21  2
 21 22  1
  2 22  1
 22 23  1
  5 23  1
 17 23  2
 20 24  1
 24 25  2
 24 26  1
M  END
> <Name>
Molecule617

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
620

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
360.37944

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule618
  MOLSOFT 08121118112D

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   18.1999   -1.2000    0.0000 C   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.7998    0.0000    0.0000 C   0  0  0
   22.0998    0.7500    0.0000 C   0  0  0
   23.3998    0.0000    0.0000 C   0  0  0
   23.3998   -1.2000    0.0000 C   0  0  0
   24.6998    0.7500    0.0000 C   0  0  0
   25.9998    0.0000    0.0000 C   0  0  0
   27.2998    0.7500    0.0000 C   0  0  0
   28.5998    0.0000    0.0000 C   0  0  0
   29.6392    0.5997    0.0000 C   0  0  0
   28.5998   -1.2000    0.0000 C   0  0  0
   11.6999    1.9500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  1
 18 19  1
 19 20  2
 20 21  1
 20 22  1
 22 23  1
 23 24  1
 24 25  2
 25 26  1
 25 27  1
 10 28  1
  6 29  1
  2 30  1
M  END
> <Name>
Molecule618

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
621

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
410.71799

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule619
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.0971   -5.6353    0.0000 C   0  0  0
    4.8054   -4.6666    0.0000 N   0  0  0
    5.9984   -4.7960    0.0000 C   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  0
    4.9531   -1.9978    0.0000 C   0  0  0
    6.1467   -1.8742    0.0000 C   0  0  0
    3.9511   -0.8815    0.0000 N   0  0  0
    4.1955    0.2934    0.0000 C   0  0  0
    2.5987   -1.5004    0.0000 N   0  0  0
    2.7343   -2.9815    0.0000 C   0  0  0
    1.8365   -3.7777    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  7  9  1
  9 10  1
  4 10  1
 10 11  2
  9 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
M  END
> <Name>
Molecule619

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
622

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
231.29358

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule622
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
M  END
> <Name>
Molecule622

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
625

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
90.121

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule632
  MOLSOFT 08121118112D

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.7889    0.0269    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.1812    2.6271    0.0000 C   0  0  0
    3.6500    2.9355    0.0000 N   0  0  0
    4.1182    4.3614    0.0000 O   0  0  0
    5.5870    4.6698    0.0000 C   0  0  0
    6.0553    6.0958    0.0000 C   0  0  0
    7.5228    6.4061    0.0000 C   0  0  0
    7.9879    7.8322    0.0000 C   0  0  0
    6.9854    8.9480    0.0000 C   0  0  0
    5.5178    8.6377    0.0000 C   0  0  0
    5.0528    7.2117    0.0000 C   0  0  0
    4.5125    9.7521    0.0000 N   0  3  0
    3.3388    9.5022    0.0000 O   0  0  0
    4.8826   10.8936    0.0000 O   0  5  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.1295   -4.3524    0.0000 C   0  0  0
    5.5991   -4.6533    0.0000 C   0  0  0
    6.5944   -3.5310    0.0000 C   0  0  0
    6.1201   -2.1080    0.0000 C   0  0  0
    4.6506   -1.8071    0.0000 C   0  0  0
   -3.6217    1.4865    0.0000 N   0  3  0
   -4.6560    0.8780    0.0000 O   0  0  0
   -3.6319    2.6865    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 12 14  1
 14 15  2
 14 16  1
  3 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
 22 23  1
  2 23  1
 23 24  1
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 28 29  1
 29 30  2
 25 30  1
 19 31  1
 31 32  2
 31 33  1
M  CHG  4  14   1  16  -1  31   1  33  -1
M  END
> <Name>
Molecule632

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
635

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
444.43939

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule638
  MOLSOFT 08121118112D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.9693   -9.1552    0.0000 O   0  5  0
    2.5958   -8.0148    0.0000 N   0  3  0
    1.4214   -7.7684    0.0000 O   0  0  0
    3.5978   -6.8975    0.0000 C   0  0  0
    5.0663   -7.2034    0.0000 C   0  0  0
    6.0655   -6.0846    0.0000 C   0  0  0
    5.5962   -4.6599    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.1285   -5.4728    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.4530   -2.0330    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.1812    2.6271    0.0000 C   0  0  0
    1.3808    3.5211    0.0000 O   0  0  0
    3.6500    2.9355    0.0000 C   0  0  0
    4.1200    4.3600    0.0000 C   0  0  0
    5.5886    4.6654    0.0000 C   0  0  0
    6.5873    3.5462    0.0000 C   0  0  0
    6.1174    2.1217    0.0000 C   0  0  0
    4.6488    1.8163    0.0000 C   0  0  0
    7.1144    0.9998    0.0000 N   0  3  0
    6.7369   -0.1393    0.0000 O   0  0  0
    8.2897    1.2420    0.0000 O   0  5  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
   -3.6187   -1.4919    0.0000 N   0  3  0
   -3.6251   -2.6919    0.0000 O   0  0  0
   -4.6549   -0.8867    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  8 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  1
 16 17  2
 16 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
 22 24  1
 24 25  2
 24 26  1
 15 27  1
 27 28  2
 28 29  1
 29 30  2
 30 31  1
 31 32  2
 13 32  1
 27 32  1
 30 33  1
 33 34  2
 33 35  1
M  CHG  6   1  -1   2   1  24   1  26  -1  33   1  35  -1
M  END
> <Name>
Molecule638

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
641

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
493.40574

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
3

> <triazene_Count>
0

$$$$
Molecule639
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 N   0  0  0
   -2.5951    3.0039    0.0000 N   0  0  0
   -3.8933    3.7570    0.0000 C   0  0  0
   -3.8934    5.2570    0.0000 C   0  0  0
   -5.1924    6.0070    0.0000 C   0  0  0
   -6.4915    5.2571    0.0000 C   0  0  0
   -6.4915    3.7571    0.0000 C   0  0  0
   -5.1925    3.0070    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
  5 14  1
 14 15  1
 14 16  2
  2 16  1
M  END
> <Name>
Molecule639

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
642

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
212.25048

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule641
  MOLSOFT 08121118112D

 22 22  0  0  0  0  0  0  0  0999 V2000
    5.4522    1.3566    0.0000 C   0  0  0
    6.4933    0.7599    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  3
    7.8003   -1.4887    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
   10.4003   -1.4841    0.0000 C   0  0  0
   11.6990   -0.7319    0.0000 C   0  0  0
   12.7394   -1.3297    0.0000 O   0  0  0
   11.6969    0.4681    0.0000 O   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  3 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 19 20  1
 20 21  2
 20 22  1
M  END
> <Name>
Molecule641

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
644

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
308.32639

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule642
  MOLSOFT 08121118112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 S   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 Cl  0  0  0
    7.7999   -1.2000    0.0000 Cl  0  0  0
    3.9031    2.2508    0.0000 C   0  0  0
    4.9431    2.8494    0.0000 O   0  0  0
    2.8649    2.8526    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
  8 11  1
  5 12  1
 12 13  2
 12 14  1
M  END
> <Name>
Molecule642

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
645

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
258.12226

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule644
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -9.0967    3.7462    0.0000 N   0  3  0
   -9.0951    4.9462    0.0000 O   0  0  0
  -10.1370    3.1480    0.0000 O   0  5  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 12 15  1
 15 16  2
 15 17  1
  6 18  1
 18 19  2
  3 19  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule644

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
647

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
253.29579

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule649
  MOLSOFT 08121118112D

 17 20  0  0  0  0  0  0  0  0999 V2000
    3.3032    2.5367    0.0000 C   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  0
    0.8030   -0.3650    0.0000 C   0  0  0
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  1  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  8 17  1
 12 17  1
M  END
> <Name>
Molecule649

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
652

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
216.27718

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule651
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
M  END
> <Name>
Molecule651

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
654

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
130.1418

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule653
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
M  END
> <Name>
Molecule653

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
656

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
58.07913

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule655
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 S   0  0  0
   -2.5996    2.7004    0.0000 O   0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0
   -3.6383    2.0999    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  8 11  1
 11 12  2
 11 13  2
 11 14  1
M  END
> <Name>
Molecule655

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
658

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
233.67202

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule657
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Br  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
M  END
> <Name>
Molecule657

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
660

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.9409

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule662
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 Br  0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    2.3548    0.7651    0.0000 Br  0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 O   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  5  7  1
  7  8  1
  2  8  1
M  END
> <Name>
Molecule662

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
665

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
241.86548

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule669
  MOLSOFT 08121118112D

 35 38  0  0  0  0  0  0  0  0999 V2000
    5.7897  -15.2371    0.0000 N   0  0  0
    5.2150  -14.2452    0.0000 C   0  0  0
    5.9292  -13.0020    0.0000 C   0  0  0
    5.2105  -11.7614    0.0000 C   0  0  0
    5.9246  -10.5181    0.0000 S   0  0  0
    7.0710  -10.5161    0.0000 O   0  0  0
    6.4998  -11.5098    0.0000 O   0  0  0
    5.2059   -9.2776    0.0000 N   0  0  0
    5.9201   -8.0343    0.0000 C   0  0  0
    5.2035   -6.7934    0.0000 C   0  0  0
    5.9198   -5.5524    0.0000 C   0  0  0
    7.3528   -5.5522    0.0000 C   0  0  0
    8.0721   -4.3118    0.0000 N   0  0  0
    9.5058   -4.3137    0.0000 C   0  0  0
   10.2339   -3.0796    0.0000 C   0  0  0
    9.5289   -1.8321    0.0000 C   0  0  0
   10.2570   -0.5979    0.0000 C   0  0  0
   11.6901   -0.6112    0.0000 C   0  0  0
   12.3951   -1.8588    0.0000 C   0  0  0
   11.6670   -3.0929    0.0000 C   0  0  0
   12.3720   -4.3404    0.0000 N   0  0  0
   11.6441   -5.5570    0.0000 C   0  0  0
   12.3489   -6.8220    0.0000 C   0  0  0
   11.6208   -8.0562    0.0000 C   0  0  0
   10.1877   -8.0429    0.0000 C   0  0  0
    9.4827   -6.7953    0.0000 C   0  0  0
   10.2110   -5.5437    0.0000 C   0  0  0
    8.0694   -6.7932    0.0000 C   0  0  0
    7.3530   -8.0342    0.0000 C   0  0  0
    8.1128   -9.2593    0.0000 N   0  3  0
    9.5083   -9.2593    0.0000 N   0  0  0
    6.7172   -9.2593    0.0000 N   0  5  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  2
  5  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 15 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 14 27  1
 22 27  1
 12 28  1
 28 29  2
  9 29  1
 25 31  1
 30 31  2
 30 32  2
 18 34  1
 33 34  2
 33 35  2
M  CHG  4  30   1  32  -1  33   1  35  -1
M  END
> <Name>
Molecule669

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
1

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
672

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
488.525

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
2

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule673
  MOLSOFT 08121118112D

 21 26  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.5981    1.5000    0.0000 C   0  0  0
    3.8971    0.7500    0.0000 C   0  0  0
    5.1962    1.5000    0.0000 C   0  0  0
    5.1961    3.0000    0.0000 C   0  0  0
    3.8971    3.7500    0.0000 C   0  0  0
    2.5981    3.0000    0.0000 C   0  0  0
    1.2990    3.7500    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
   -1.5480    3.2598    0.0000 C   0  0  0
   -3.0418    3.2562    0.0000 O   0  0  0
   -2.2980    1.9607    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 11 13  1
 13 14  2
 15 14  1
 15  2  1
 15 10  1
 14 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  1 21  1
 16 21  1
M  END
> <Name>
Molecule673

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
677

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.30867

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule678
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 S   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
    4.9316   -4.3586    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 N   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 10 13  1
 13 14  2
 14 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 15 20  2
M  END
> <Name>
Molecule678

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
682

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
292.31368

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule683
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0
   -3.8933   -3.7570    0.0000 C   0  0  0
   -3.8934   -5.2570    0.0000 C   0  0  0
   -5.1924   -6.0071    0.0000 C   0  0  0
   -6.4914   -5.2571    0.0000 C   0  0  0
   -6.4915   -3.7571    0.0000 C   0  0  0
   -5.1925   -3.0071    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8934   -5.2570    0.0000 C   0  0  0
    5.1924   -6.0070    0.0000 C   0  0  0
    6.4915   -5.2571    0.0000 C   0  0  0
    6.4915   -3.7571    0.0000 C   0  0  0
    5.1925   -3.0070    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
  7 16  2
  3 16  1
  1 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
M  END
> <Name>
Molecule683

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
687

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
282.37832

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule688
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
    2.5159    3.8000    0.0000 C   0  0  0
    2.5200    2.6000    0.0000 C   0  0  3
    1.2600    1.8600    0.0000 C   0  0  3
    1.2600    0.4000    0.0000 C   0  0  0
    0.0000   -0.3300    0.0000 N   0  0  0
   -1.2800    0.4000    0.0000 C   0  0  0
   -2.5200   -0.3300    0.0000 C   0  0  0
   -3.7800    0.4000    0.0000 C   0  0  0
   -3.7800    1.8600    0.0000 C   0  0  0
   -2.5200    2.6000    0.0000 C   0  0  0
   -1.2800    1.8600    0.0000 C   0  0  0
    2.5200   -0.3300    0.0000 N   0  0  0
    2.5159   -1.5300    0.0000 C   0  0  0
    3.8000    0.4000    0.0000 C   0  0  0
    5.0500   -0.3600    0.0000 C   0  0  0
    6.3600    0.4000    0.0000 C   0  0  0
    6.3600    1.8600    0.0000 C   0  0  0
    5.0500    2.5700    0.0000 C   0  0  0
    3.8000    1.8600    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  3 11  1
  6 11  1
  4 12  1
 12 13  1
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  2 19  1
 14 19  1
M  END
> <Name>
Molecule688

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
692

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
248.32234

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule693
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    6.2431   -2.0994    0.0000 C   0  0  0
    5.2030   -1.5008    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    3.9000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  3  8  1
  8  9  2
M  END
> <Name>
Molecule693

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
697

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
126.19616

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule694
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  2
  2  9  1
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
M  END
> <Name>
Molecule694

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
698

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
221.64302

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule700
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -6.2404    5.8591    0.0000 N   0  0  0
   -5.2025    5.2568    0.0000 N   0  0  0
   -5.2049    3.7560    0.0000 C   0  0  0
   -6.2452    3.1579    0.0000 O   0  0  0
   -3.9067    3.0027    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 10 15  1
 15 16  2
  7 16  1
M  END
> <Name>
Molecule700

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
704

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
215.25112

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule703
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
M  END
> <Name>
Molecule703

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
707

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
112.08675

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule704
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.8329   -3.0529    0.0000 C   0  0  0
    3.1255   -2.0835    0.0000 O   0  0  0
    1.6332   -2.2426    0.0000 C   0  0  0
    1.1470   -3.3397    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0031    2.7742    0.0000 N   0  0  0
    1.0432    3.3727    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 Cl  0  0  0
   -2.3548    0.7651    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  2
  5  3  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  7 10  1
 10 11  2
  5 11  1
 11 12  1
 10 13  1
M  END
> <Name>
Molecule704

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
708

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.01419

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule705
  MOLSOFT 08121118112D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.2455   -2.1211    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.9414   -0.8892    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  3
    0.0031    2.7742    0.0000 C   0  0  0
   -1.0351    3.3760    0.0000 O   0  0  0
    1.3039    3.5228    0.0000 N   0  0  0
    1.3070    5.0236    0.0000 C   0  0  3
    0.0070    5.7736    0.0000 C   0  0  0
   -1.0324    5.1740    0.0000 O   0  0  0
    2.6079    5.7721    0.0000 C   0  0  3
    3.6460    5.1703    0.0000 O   0  0  0
    2.6110    7.2730    0.0000 C   0  0  0
    3.6511    7.8715    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -1.4454    1.5717    0.0000 C   0  0  0
   -2.0933   -0.4218    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 N   0  3  0
   -1.4553   -2.0031    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  5  4  1
  5  6  1
  6  7  2
  6  8  1
  9  8  1
  9 10  1
 10 11  1
  9 12  1
 12 13  1
 12 14  1
 14 15  1
  5 16  1
 16 17  1
 16 18  1
 16 19  1
  2 19  1
 19 20  2
M  CHG  1  19   1
M  END
> <Name>
Molecule705

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
709

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
289.348

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule708
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
  4 11  1
M  END
> <Name>
Molecule708

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
712

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
156.09296

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule710
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.7607    4.0618    0.0000 C   0  0  0
    3.9417    3.8486    0.0000 C   0  0  0
    4.7165    4.7649    0.0000 O   0  0  0
    4.4488    2.4360    0.0000 O   0  0  0
    3.4800    1.2900    0.0000 C   0  0  0
    4.0100   -0.1400    0.0000 C   0  0  0
    3.0000   -1.3200    0.0000 C   0  0  0
    1.4800   -1.0500    0.0000 C   0  0  0
    0.2600   -1.9900    0.0000 O   0  0  0
   -1.0000   -1.1200    0.0000 C   0  0  3
   -1.5116   -2.2055    0.0000 C   0  0  0
   -2.4800   -0.7000    0.0000 O   0  0  0
   -2.0600    0.7600    0.0000 O   0  0  0
   -0.5600    0.3300    0.0000 C   0  0  3
   -0.4127    1.5209    0.0000 C   0  0  0
    0.9500    0.3800    0.0000 C   0  0  0
    1.9500    1.5700    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
 10  9  1
 10 11  1
 10 12  1
 12 13  1
 14 13  1
 10 14  1
 14 15  1
 14 16  1
  8 16  1
 16 17  2
  5 17  1
M  END
> <Name>
Molecule710

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
714

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
236.22067

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule712
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -4.6688    3.5878    0.0000 C   0  0  0
   -3.6267    2.9927    0.0000 C   0  0  0
   -3.6187    1.4919    0.0000 C   0  0  0
   -4.6549    0.8867    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  1
  8 12  1
 12 13  2
  5 13  1
M  END
> <Name>
Molecule712

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
716

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
176.16871

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule713
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -2.0154   -0.2785    0.0000 C   0  0  0
   -1.1800   -1.1400    0.0000 C   0  0  3
   -2.3100   -0.9700    0.0000 C   0  0  0
   -3.4200   -1.1400    0.0000 C   0  0  0
   -3.0200   -2.1000    0.0000 C   0  0  0
   -4.1800   -2.3400    0.0000 O   0  0  0
   -3.6100   -3.3700    0.0000 C   0  0  0
   -2.3800   -3.7800    0.0000 C   0  0  0
   -1.4600   -2.7000    0.0000 C   0  0  0
    0.0000   -2.3100    0.0000 C   0  0  3
    1.2000   -2.2500    0.0000 C   0  0  0
    1.2900   -1.3800    0.0000 C   0  0  0
    0.5200   -0.5300    0.0000 C   0  0  3
    0.9700    1.8600    0.0000 C   0  0  0
    1.1500    0.5700    0.0000 C   0  0  3
   -1.4600    0.9000    0.0000 C   0  0  0
   -3.9000   -0.3600    0.0000 C   0  0  0
   -0.8700    0.0000    0.0000 C   0  0  3
    2.5600    1.0400    0.0000 C   0  0  3
    2.8864    2.1948    0.0000 O   0  0  0
    3.7146    0.0121    0.0000 C   0  0  0
    3.4362   -1.1551    0.0000 O   0  0  0
    2.2300    0.0000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  5  9  2
 10  9  1
  2 10  1
 10 11  1
 11 12  1
 13 12  1
 13 14  1
 15 14  1
 15 16  1
 16 17  1
 18 17  1
  2 18  1
 13 18  1
 15 19  1
 19 20  1
 19 21  1
 21 22  1
 19 23  1
 13 23  1
M  END
> <Name>
Molecule713

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
717

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
316.43452

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
6

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule716
  MOLSOFT 08121118112D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.1001    0.4902    0.0000 C   0  0  0
    0.0800    1.6900    0.0000 C   0  0  3
    1.5300    2.2500    0.0000 C   0  0  0
    2.6200    1.6200    0.0000 C   0  0  0
    3.8644    2.4608    0.0000 C   0  0  0
    3.7791    3.6578    0.0000 C   0  0  0
    2.6500    0.0600    0.0000 C   0  0  0
    3.7429   -0.4355    0.0000 O   0  0  0
    1.5700   -0.8500    0.0000 O   0  0  0
    1.6800   -2.2700    0.0000 C   0  0  3
    2.7300   -3.4500    0.0000 C   0  0  0
    1.8500   -4.9000    0.0000 C   0  0  0
    0.3000   -4.4700    0.0000 N   0  3  3
    0.3672   -5.6681    0.0000 C   0  0  0
   -1.2400   -5.0900    0.0000 C   0  0  0
   -2.2900   -3.8500    0.0000 C   0  0  0
   -1.3900   -2.4900    0.0000 C   0  0  0
   -1.4200   -0.7900    0.0000 C   0  0  0
   -2.5400    0.2400    0.0000 O   0  0  0
   -2.5600    1.4700    0.0000 C   0  0  0
   -3.5943    2.0784    0.0000 O   0  0  0
   -1.2700    2.1600    0.0000 C   0  0  3
   -0.2580    2.8049    0.0000 C   0  0  0
   -2.6199    2.7485    0.0000 O   0  0  0
   -2.8402    4.2331    0.0000 C   0  0  0
   -3.9560    4.6748    0.0000 O   0  0  0
   -1.9001    4.9788    0.0000 C   0  0  0
    0.1600   -2.8900    0.0000 C   0  0  3
    0.0792   -1.6927    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  4  7  1
  7  8  2
  7  9  1
 10  9  1
 10 11  1
 11 12  1
 13 12  1
 13 14  1
 13 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  1
 19 20  1
 20 21  2
 22 20  1
  2 22  1
 22 23  1
 22 24  1
 24 25  1
 25 26  2
 25 27  1
 28 17  1
 10 28  1
 13 28  1
 28 29  1
M  CHG  1  13   1
M  END
> <Name>
Molecule716

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
720

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
406.44951

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule721
  MOLSOFT 08121118112D

 22 22  0  0  0  0  0  0  0  0999 V2000
    8.8174  -12.6217    0.0000 C   0  0  0
    7.7794  -12.0195    0.0000 C   0  0  0
    7.7815  -10.5187    0.0000 C   0  0  0
    6.4833   -9.7656    0.0000 C   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    1.2956   -3.7547    0.0000 O   0  0  0
    1.2951   -5.2556    0.0000 C   0  0  0
    0.2561   -5.8559    0.0000 O   0  0  0
    2.3344   -5.8556    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 10 15  1
 15 16  2
 15 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
M  END
> <Name>
Molecule721

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
725

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
307.3847

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule725
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.4393    0.5997    0.0000 C   0  0  0
    6.5030    2.2508    0.0000 N   0  0  0
    7.5431    2.8494    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
  6 11  1
 11 12  2
M  END
> <Name>
Molecule725

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
729

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
172.2679

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule727
  MOLSOFT 08121118112D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  3
   -1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 Cl  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.8942   -1.4964    0.0000 C   0  0  0
    3.8963   -2.6964    0.0000 O   0  0  0
    5.1929   -0.7441    0.0000 N   0  0  0
    6.4942   -1.4919    0.0000 C   0  0  3
    7.7928   -0.7396    0.0000 C   0  0  0
    9.0941   -1.4873    0.0000 C   0  0  0
   10.3932   -0.7374    0.0000 C   0  0  0
   11.6923   -1.4873    0.0000 C   0  0  0
   11.6923   -2.9873    0.0000 C   0  0  0
   10.3933   -3.7374    0.0000 C   0  0  0
    9.0942   -2.9874    0.0000 C   0  0  0
    6.4999   -2.9927    0.0000 C   0  0  0
    7.5410   -3.5894    0.0000 O   0  0  0
    5.4627   -3.5963    0.0000 O   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
   -2.6111   -0.7486    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
  9 11  1
 12 11  1
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 12 20  1
 20 21  2
 20 22  1
  8 23  1
 23 24  1
 23 25  2
  4 25  1
 25 26  1
 26 27  2
 26 28  1
  2 28  1
M  END
> <Name>
Molecule727

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
731

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
403.81301

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule730
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.5563    9.4552    0.0000 C   0  0  0
   -2.5634    8.2553    0.0000 C   0  0  0
   -1.2688    7.4976    0.0000 C   0  0  0
   -1.2777    5.9976    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -3.8757    6.0130    0.0000 C   0  0  0
   -3.8669    7.5130    0.0000 C   0  0  0
   -5.1815    5.2730    0.0000 C   0  0  0
   -6.2163    5.8807    0.0000 O   0  0  0
   -5.1907    4.0730    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  8 17  1
 12 17  1
  5 18  1
 18 19  2
  2 19  1
 18 20  1
 20 21  2
 20 22  1
M  END
> <Name>
Molecule730

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
734

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
290.31595

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule732
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 N   0  0  0
    2.5929    0.7486    0.0000 N   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  4  9  1
  9 10  2
  1 10  1
M  END
> <Name>
Molecule732

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
736

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
131.13469

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule733
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
M  END
> <Name>
Molecule733

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
737

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
90.07794

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule736
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -5.1933    2.7032    0.0000 C   0  0  0
   -5.1950    1.5032    0.0000 N   0  0  0
   -6.2352    0.9050    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    4.9360   -1.3500    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 N   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 11 13  2
 13 14  1
 13 15  1
 15 16  2
  9 16  1
 16 17  1
 17 18  2
  7 18  1
 18 19  1
  4 19  2
M  END
> <Name>
Molecule736

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
740

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
252.31433

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule737
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    6.0472    0.2515    0.0000 C   0  0  0
    5.0106   -0.3530    0.0000 O   0  0  0
    3.7071    0.3910    0.0000 C   0  0  0
    3.7071    1.8770    0.0000 C   0  0  0
    2.3775    2.6434    0.0000 C   0  0  0
    1.0949    1.8770    0.0000 C   0  0  0
    1.0949    0.3910    0.0000 C   0  0  0
    2.4088   -0.3598    0.0000 C   0  0  0
    2.4088   -1.8770    0.0000 C   0  0  0
    1.0949   -2.6434    0.0000 C   0  0  3
   -0.1877   -1.8770    0.0000 C   0  0  0
   -1.4860   -2.6434    0.0000 C   0  0  0
   -2.7999   -1.8770    0.0000 C   0  0  0
   -2.7999   -0.3598    0.0000 C   0  0  0
   -3.8948    0.6257    0.0000 O   0  0  0
   -3.2691    1.9709    0.0000 C   0  0  0
   -1.7832    1.7988    0.0000 O   0  0  0
   -1.4860    0.3910    0.0000 C   0  0  0
   -0.1877   -0.3598    0.0000 C   0  0  0
    1.0830   -4.1439    0.0000 N   0  3  0
    2.1170   -4.7529    0.0000 O   0  0  0
    0.0388   -4.7352    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
 10  9  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 14 18  1
 18 19  2
  7 19  1
 11 19  1
 10 20  1
 20 21  2
 20 22  1
M  CHG  2  20   1  22  -1
M  END
> <Name>
Molecule737

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
741

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
299.27812

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule739
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    4.9372   -1.3609    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 N   0  3  0
   -3.6380    2.1004    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  9 12  1
 12 13  3
M  CHG  1  12   1
M  END
> <Name>
Molecule739

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
743

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
176.23826

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule742
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -2.3272    3.6028    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 N   0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 N   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  3 12  1
  7 12  1
M  END
> <Name>
Molecule742

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
746

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
161.16068

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule744
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
M  END
> <Name>
Molecule744

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
748

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
137.13928

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule746
  MOLSOFT 08121118112D

 26 30  0  0  0  0  0  0  0  0999 V2000
    7.3555    0.6740    0.0000 O   0  0  0
    6.1600    0.5700    0.0000 C   0  0  3
    5.2600    1.8400    0.0000 C   0  0  0
    3.7100    1.6900    0.0000 C   0  0  0
    3.0600    0.2800    0.0000 C   0  0  0
    3.9700   -0.9400    0.0000 C   0  0  0
    3.3300   -2.3500    0.0000 C   0  0  0
    1.7800   -2.5000    0.0000 C   0  0  0
    0.8800   -1.2400    0.0000 C   0  0  0
   -0.6300   -1.3900    0.0000 C   0  0  0
   -1.5200   -0.1300    0.0000 C   0  0  0
   -0.8800    1.2400    0.0000 C   0  0  0
    0.6300    1.3900    0.0000 C   0  0  0
    1.5200    0.1300    0.0000 C   0  0  0
   -1.7800    2.5000    0.0000 C   0  0  3
   -1.2830    3.5922    0.0000 O   0  0  0
   -3.3300    2.3500    0.0000 C   0  0  3
   -4.0278    3.3262    0.0000 O   0  0  0
   -3.9700    0.9400    0.0000 C   0  0  0
   -5.5100    0.8000    0.0000 C   0  0  0
   -6.1600   -0.5700    0.0000 C   0  0  0
   -5.2600   -1.8400    0.0000 C   0  0  0
   -3.7100   -1.6900    0.0000 C   0  0  0
   -3.0600   -0.2800    0.0000 C   0  0  0
    5.5100   -0.8000    0.0000 C   0  0  3
    6.1967   -1.7841    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  5 14  1
  9 14  1
 15 12  1
 15 16  1
 15 17  1
 17 18  1
 17 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 11 24  1
 19 24  1
 25  6  1
  2 25  1
 25 26  1
M  END
> <Name>
Molecule746

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
750

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
346.37592

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule749
  MOLSOFT 08121118112D

 15 14  0  0  0  0  0  0  0  0999 V2000
    7.7999   -1.2000    0.0000 Cl  0  0  0
    7.7999    0.0000    0.0000 C   0  0  3
    6.5000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    1.9500    0.0000 Cl  0  0  0
    0.2609    1.3502    0.0000 Cl  0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 Cl  0  0  0
    9.0999    1.9500    0.0000 Cl  0  0  0
   10.1391    1.3502    0.0000 Cl  0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  8  9  1
  8 10  1
  8 11  1
  2 12  1
 12 13  1
 12 14  1
 12 15  1
M  END
> <Name>
Molecule749

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
753

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
377.73524

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
16

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule753
  MOLSOFT 08121118112D

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.7889    0.0269    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.1812    2.6271    0.0000 C   0  0  0
    3.6500    2.9355    0.0000 N   0  0  0
    4.1182    4.3614    0.0000 O   0  0  0
    5.5870    4.6698    0.0000 C   0  0  0
    6.0553    6.0958    0.0000 C   0  0  0
    7.5228    6.4061    0.0000 C   0  0  0
    7.9879    7.8322    0.0000 C   0  0  0
    6.9854    8.9480    0.0000 C   0  0  0
    5.5178    8.6377    0.0000 C   0  0  0
    5.0528    7.2117    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.1295   -4.3524    0.0000 C   0  0  0
    5.5991   -4.6533    0.0000 C   0  0  0
    6.5944   -3.5310    0.0000 C   0  0  0
    6.1201   -2.1080    0.0000 C   0  0  0
    4.6506   -1.8071    0.0000 C   0  0  0
    7.1137   -0.9831    0.0000 N   0  3  0
    6.7326    0.1548    0.0000 O   0  0  0
    8.2897   -1.2217    0.0000 O   0  5  0
   -3.6217    1.4865    0.0000 N   0  3  0
   -4.6560    0.8780    0.0000 O   0  0  0
   -3.6319    2.6865    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
  3 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 19 20  1
  2 20  1
 20 21  1
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 22 27  1
 26 28  1
 28 29  2
 28 30  1
 16 31  1
 31 32  2
 31 33  1
M  CHG  4  28   1  30  -1  31   1  33  -1
M  END
> <Name>
Molecule753

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
757

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
444.43939

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule755
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
M  END
> <Name>
Molecule755

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
759

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
88.15148

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule756
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0037    2.7002    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0120   -3.0009    0.0000 C   0  0  0
    1.3173   -3.7417    0.0000 O   0  0  0
    1.3293   -5.2425    0.0000 S   0  0  0
    2.3730   -5.8348    0.0000 O   0  0  0
    0.2948   -5.8505    0.0000 O   0  0  0
    1.3384   -6.4424    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  2
 12 15  1
  9 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  2 21  1
 16 21  1
M  END
> <Name>
Molecule756

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
760

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
302.34496

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule760
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -7.8056    4.9531    0.0000 C   0  0  0
   -7.8065    3.7531    0.0000 O   0  0  0
   -6.5078    3.0010    0.0000 C   0  0  0
   -5.2092    3.7519    0.0000 C   0  0  0
   -3.9097    3.0028    0.0000 C   0  0  0
   -3.9086    1.5029    0.0000 C   0  0  0
   -5.2071    0.7519    0.0000 C   0  0  0
   -6.5067    1.5010    0.0000 C   0  0  0
   -7.5455    0.9002    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6486   -1.3517    0.0000 N   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  6 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
 13 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
 20 21  1
 10 21  1
M  END
> <Name>
Molecule760

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
764

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
282.29395

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule761
  MOLSOFT 08121118112D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -5.9584   -1.8614    0.0000 O   0  0  0
   -4.9200   -1.2600    0.0000 C   0  0  0
   -4.9200    0.1300    0.0000 C   0  0  0
   -3.7000    0.8300    0.0000 C   0  0  0
   -3.7021    2.0300    0.0000 O   0  0  0
   -2.4700    0.1300    0.0000 C   0  0  0
   -1.2400    0.8300    0.0000 C   0  0  0
   -1.2421    2.0300    0.0000 O   0  0  0
    0.0000    0.1300    0.0000 C   0  0  0
    1.2100    0.8300    0.0000 C   0  0  0
    1.2058    2.0300    0.0000 O   0  0  0
    2.4400    0.1300    0.0000 C   0  0  0
    4.6600    0.1300    0.0000 C   0  0  3
    6.8400    0.1300    0.0000 C   0  0  0
    6.8400   -1.1100    0.0000 C   0  0  0
    5.7400   -1.8300    0.0000 O   0  0  0
    4.6600   -1.1100    0.0000 C   0  0  3
    3.5400   -1.8300    0.0000 O   0  0  0
    2.4400   -1.2600    0.0000 C   0  0  0
    1.2100   -1.9600    0.0000 C   0  0  0
    0.0000   -1.2600    0.0000 C   0  0  0
   -1.2400   -1.9600    0.0000 C   0  0  0
   -1.2421   -3.1600    0.0000 O   0  0  0
   -2.4700   -1.2600    0.0000 C   0  0  0
   -3.7000   -1.9600    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 10 12  1
 13 12  1
 13 14  1
 14 15  2
 15 16  1
 17 16  1
 13 17  1
 17 18  1
 18 19  1
 12 19  2
 19 20  1
 20 21  2
  9 21  1
 21 22  1
 22 23  2
 22 24  1
  6 24  1
 24 25  2
  2 25  1
M  END
> <Name>
Molecule761

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
765

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
338.26779

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule762
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.2387   -0.8917    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 S   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
 11 12  2
 11 13  1
M  END
> <Name>
Molecule762

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
766

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
195.28132

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule763
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.2593    5.3859    0.0000 O   0  0  0
   -1.2955    5.9911    0.0000 C   0  0  0
   -2.5995    5.2481    0.0000 C   0  0  3
   -2.6050    3.7481    0.0000 O   0  0  0
   -3.9067    3.0027    0.0000 C   0  0  3
   -3.9091    1.5019    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 O   0  0  0
    1.2964   -1.4973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6486   -1.3517    0.0000 O   0  0  0
   -5.2030    3.7575    0.0000 C   0  0  3
   -6.2444    3.1613    0.0000 O   0  0  0
   -5.1976    5.2575    0.0000 C   0  0  3
   -6.2346    5.8613    0.0000 O   0  0  0
   -3.8958    6.0028    0.0000 C   0  0  3
   -3.8915    7.2028    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 12 14  1
 14 15  1
  9 15  2
 15 16  1
 16 17  2
  7 17  1
 17 18  1
  5 19  1
 19 20  1
 19 21  1
 21 22  1
 21 23  1
  3 23  1
 23 24  1
M  END
> <Name>
Molecule763

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
767

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
340.28214

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule765
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.5984   -2.7004    0.0000 C   0  0  0
    2.5988   -1.5004    0.0000 S   0  0  0
    3.6384   -0.9011    0.0000 O   0  0  0
    3.6377   -2.1009    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  1
 10 12  2
  5 12  1
M  END
> <Name>
Molecule765

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
769

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.21626

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule770
  MOLSOFT 08121118112D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.8781    8.1858    0.0000 C   0  0  0
    2.9801    7.3897    0.0000 C   0  0  0
    3.2799    5.9191    0.0000 N   0  0  0
    4.7026    5.4410    0.0000 C   0  0  0
    4.9410    4.2649    0.0000 C   0  0  0
    2.1569    4.9235    0.0000 C   0  0  0
    2.4567    3.4529    0.0000 C   0  0  0
    1.3467    2.4620    0.0000 N   0  0  0
   -1.1153    2.4620    0.0000 N   0  0  0
   -1.1153    0.9890    0.0000 C   0  0  0
   -2.3568    0.2736    0.0000 C   0  0  0
   -3.6404    0.9890    0.0000 C   0  0  0
   -4.9030    0.2736    0.0000 C   0  0  0
   -4.9030   -1.1574    0.0000 C   0  0  0
   -5.9436   -1.7550    0.0000 Cl  0  0  0
   -3.6404   -1.8939    0.0000 C   0  0  0
   -2.3568   -1.1574    0.0000 C   0  0  0
   -1.1153   -1.8939    0.0000 S   0  0  0
    0.1263   -1.1574    0.0000 C   0  0  0
    1.3467   -1.8939    0.0000 C   0  0  0
    1.3288   -3.3948    0.0000 C   0  0  0
    2.3603   -4.0080    0.0000 O   0  0  0
    2.6093   -1.1574    0.0000 C   0  0  0
    2.6093    0.2736    0.0000 C   0  0  0
    1.3467    0.9890    0.0000 C   0  0  0
    0.1263    0.2736    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 11 17  1
 17 18  1
 18 19  1
 19 20  2
 20 21  1
 21 22  1
 20 23  1
 23 24  2
 24 25  1
  8 25  1
 25 26  2
 10 26  1
 19 26  1
M  END
> <Name>
Molecule770

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
774

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
387.92617

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule771
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
   -2.8092   -4.4193    0.0000 O   0  5  0
   -2.8039   -3.2193    0.0000 N   0  3  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  2 19  1
 19 20  1
  9 20  1
 20 21  2
 12 21  1
 16 21  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule771

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
775

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
269.29674

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule772
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 N   0  0  0
   -2.6375    0.8602    0.0000 C   0  0  0
   -2.9474    2.3287    0.0000 C   0  0  0
   -4.3738    2.7954    0.0000 O   0  0  0
   -4.6837    4.2639    0.0000 C   0  0  0
   -6.1102    4.7307    0.0000 C   0  0  0
   -7.2507    5.1038    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  3
   -1.6281   -2.2462    0.0000 C   0  0  0
   -1.0157   -3.6164    0.0000 N   0  0  0
   -1.7190   -4.5887    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  3
 12  5  1
 12  2  1
 12 13  1
 13 14  2
 14 15  1
M  END
> <Name>
Molecule772

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
776

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
209.24499

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule773
  MOLSOFT 08121118112D

 27 32  0  0  0  0  0  0  0  0999 V2000
   -0.3771    7.0159    0.0000 C   0  0  0
    0.6611    6.4141    0.0000 C   0  0  0
    1.7011    7.0126    0.0000 O   0  0  0
    0.6580    4.9132    0.0000 O   0  0  0
   -0.6429    4.1647    0.0000 C   0  0  0
   -0.6460    2.6646    0.0000 C   0  0  0
   -1.9177    1.8773    0.0000 C   0  0  0
   -3.2298    2.6646    0.0000 C   0  0  0
   -4.5015    1.8773    0.0000 C   0  0  0
   -4.5015    0.3432    0.0000 C   0  0  0
   -3.2298   -0.3634    0.0000 C   0  0  0
   -3.2298   -1.8975    0.0000 C   0  0  0
   -1.9177   -2.6242    0.0000 C   0  0  0
   -0.6460   -1.8975    0.0000 C   0  0  0
    0.6258   -2.6242    0.0000 C   0  0  0
    1.9379   -1.8975    0.0000 C   0  0  0
    3.2096   -2.6242    0.0000 C   0  0  0
    4.5217   -1.8975    0.0000 C   0  0  0
    4.5217   -0.3634    0.0000 C   0  0  0
    3.2096    0.3432    0.0000 C   0  0  0
    3.2096    1.8773    0.0000 C   0  0  0
    1.9379    2.6646    0.0000 C   0  0  0
    0.6258    1.8773    0.0000 C   0  0  0
    0.6258    0.3432    0.0000 C   0  0  0
    1.9379   -0.3634    0.0000 C   0  0  0
   -0.6460   -0.3634    0.0000 C   0  0  0
   -1.9177    0.3432    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
  6 23  1
 23 24  1
 24 25  2
 16 25  1
 20 25  1
 24 26  1
 14 26  1
 26 27  2
  7 27  1
 11 27  1
M  END
> <Name>
Molecule773

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
777

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
348.39333

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
8

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule774
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -7.8090   -0.4597    0.0000 C   0  0  0
   -7.8109    0.7403    0.0000 C   0  0  0
   -8.8513    1.3383    0.0000 O   0  0  0
   -6.5121    1.4924    0.0000 N   0  0  0
   -5.2109    0.7445    0.0000 N   0  0  0
   -3.9122    1.4966    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0
   -1.2928    2.6973    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
  7 17  1
 17 18  1
M  END
> <Name>
Molecule774

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
2

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
778

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
248.23798

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
2

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule779
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.7985   -7.7925    0.0000 O   0  0  0
    3.5978   -6.8975    0.0000 C   0  0  0
    5.0663   -7.2034    0.0000 C   0  0  0
    6.0655   -6.0846    0.0000 C   0  0  0
    5.5962   -4.6599    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    3.1285   -5.4728    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
  9 17  2
 12 17  1
  6 18  2
  2 18  1
M  END
> <Name>
Molecule779

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
783

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
254.307

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule781
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -4.9506    0.8952    0.0000 C   0  0  0
   -3.9122    1.4966    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2928    2.6973    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
  3 12  2
 12 13  1
M  END
> <Name>
Molecule781

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
1

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
785

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
173.21444

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule790
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    4.9372   -1.3609    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 O   0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0
   -1.5548   -3.6021    0.0000 O   0  0  0
   -3.8933   -3.7570    0.0000 N   0  0  0
   -4.9336   -3.1588    0.0000 C   0  0  0
   -3.8912   -5.2578    0.0000 N   0  0  0
   -4.9292   -5.8600    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  1
 14 16  1
 16 17  2
 10 18  2
  6 18  1
M  END
> <Name>
Molecule790

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
794

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
250.29362

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule791
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0
   -1.3092    5.2494    0.0000 C   0  0  0
   -2.6108    5.9949    0.0000 C   0  0  0
   -3.9073    5.2404    0.0000 C   0  0  0
   -4.9486    5.8368    0.0000 N   0  0  0
   -3.9021    3.7404    0.0000 C   0  0  0
   -2.6005    2.9949    0.0000 C   0  0  0
   -5.1977    2.9828    0.0000 C   0  0  0
   -5.1918    1.7829    0.0000 O   0  0  0
   -6.2400    3.5774    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
 13 15  1
 15 16  2
 15 17  1
  6 18  2
 18 19  1
 19 20  2
  4 20  1
 20 21  1
M  END
> <Name>
Molecule791

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
795

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
282.33702

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule793
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 C   0  0  0
    5.2030   -1.5008    0.0000 N   0  0  0
    6.2431   -2.0994    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  5  9  1
  9 10  2
M  END
> <Name>
Molecule793

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
797

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
144.21474

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule795
  MOLSOFT 08121118112D

 11 13  0  0  0  0  0  0  0  0999 V2000
    1.4400    1.9200    0.0000 O   0  0  0
    1.4500    0.5600    0.0000 C   0  0  3
    1.4500   -0.8000    0.0000 C   0  0  0
    0.2500   -1.4900    0.0000 C   0  0  0
   -0.9200   -0.8000    0.0000 C   0  0  0
   -2.1100   -1.4900    0.0000 N   0  0  0
   -3.3000   -0.8000    0.0000 C   0  0  0
   -3.3000    0.5600    0.0000 C   0  0  0
   -2.1100    1.2400    0.0000 C   0  0  0
   -0.9200    0.5600    0.0000 C   0  0  0
    0.2500    1.2400    0.0000 C   0  0  3
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 11 10  1
 11  1  1
  2 11  1
M  END
> <Name>
Molecule795

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
799

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
145.15797

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule796
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    2.7615    4.0800    0.0000 C   0  0  0
    2.7635    2.8800    0.0000 O   0  0  0
    1.4657    2.1266    0.0000 C   0  0  0
    0.1437    2.8738    0.0000 C   0  0  0
   -1.0921    2.1266    0.0000 C   0  0  0
   -1.0921    0.6322    0.0000 C   0  0  0
   -2.4140    0.0000    0.0000 C   0  0  0
   -3.7072    0.6322    0.0000 C   0  0  0
   -5.0292    0.0000    0.0000 C   0  0  0
   -5.0292   -1.5806    0.0000 C   0  0  0
   -3.7072   -2.3278    0.0000 C   0  0  0
   -2.4140   -1.5806    0.0000 C   0  0  0
   -1.0921   -2.3278    0.0000 C   0  0  0
   -1.0744   -3.5277    0.0000 O   0  0  0
    0.1437   -1.5806    0.0000 C   0  0  0
    1.4657   -2.3278    0.0000 C   0  0  0
    2.8164   -1.5806    0.0000 C   0  0  0
    2.7876    0.0000    0.0000 C   0  0  0
    1.4657    0.6322    0.0000 C   0  0  0
    0.1437    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  2
 13 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
  3 19  1
 19 20  2
  6 20  1
 15 20  1
M  END
> <Name>
Molecule796

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
800

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
260.28668

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule797
  MOLSOFT 08121118112D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    4.9372   -1.3609    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -6.4994   -0.7576    0.0000 C   0  0  0
   -6.4994   -1.9576    0.0000 N   0  0  0
   -9.0998    3.7409    0.0000 N   0  3  0
  -10.1382    3.1394    0.0000 O   0  0  0
   -9.1020    4.9409    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  9 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 19 20  1
 20 21  3
 17 22  1
 22 23  2
 22 24  1
M  CHG  2  22   1  24  -1
M  END
> <Name>
Molecule797

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
801

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
323.34918

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule805
  MOLSOFT 08121118112D

 24 28  0  0  0  0  0  0  0  0999 V2000
    0.2408    4.8867    0.0000 O   0  0  0
    1.4059    4.5994    0.0000 C   0  0  3
    2.4905    5.7041    0.0000 C   0  0  0
    3.9366    5.3024    0.0000 C   0  0  0
    4.3383    3.8563    0.0000 C   0  0  0
    3.2939    2.7516    0.0000 C   0  0  0
    1.8478    3.1332    0.0000 C   0  0  3
    1.0141    2.2701    0.0000 O   0  0  0
    3.6956    1.3256    0.0000 C   0  0  0
    2.6512    0.2410    0.0000 C   0  0  0
    3.0529   -1.2453    0.0000 C   0  0  0
    2.0085   -2.2897    0.0000 C   0  0  0
    2.4102   -3.7558    0.0000 C   0  0  0
    3.8161   -4.0973    0.0000 C   0  0  0
    4.8605   -3.0529    0.0000 C   0  0  0
    4.4588   -1.6068    0.0000 C   0  0  0
    5.5434   -0.4619    0.0000 C   0  0  0
    5.1015    0.9440    0.0000 C   0  0  0
    6.1861    2.0486    0.0000 C   0  0  0
    7.6322    1.6871    0.0000 C   0  0  0
    8.6766    2.7918    0.0000 C   0  0  0
    8.2749    4.1977    0.0000 C   0  0  0
    6.8288    4.5592    0.0000 C   0  0  0
    5.7442    3.4947    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  7  6  1
  2  7  1
  7  8  1
  6  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
 17 18  2
  9 18  1
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
  5 24  1
 19 24  1
M  END
> <Name>
Molecule805

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
809

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
312.36124

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule808
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    3.2676   -2.7548    0.0000 C   0  0  0
    4.0197   -1.4569    0.0000 O   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  3
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  1  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
M  END
> <Name>
Molecule808

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
812

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
196.24448

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule814
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  7  9  2
  2  9  1
M  END
> <Name>
Molecule814

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
818

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
122.1644

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule816
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.6003   -1.4978    0.0000 C   0  0  0
   -3.6387   -0.8963    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
    0.0000    3.0008    0.0000 C   0  0  0
    1.2978    3.7529    0.0000 C   0  0  0
    1.2954    5.2529    0.0000 C   0  0  0
   -0.0048    6.0009    0.0000 C   0  0  0
   -1.3026    5.2488    0.0000 C   0  0  0
   -1.3002    3.7488    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  7 10  2
  3 10  1
 10 11  1
  5 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
M  END
> <Name>
Molecule816

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
820

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
225.32875

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule817
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.7896   -2.1497    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  3
   -2.1332   -2.2973    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  3
    0.4558    0.6928    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  4  3  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  9  8  1
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 10 15  1
M  END
> <Name>
Molecule817

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
821

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.30342

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule823
  MOLSOFT 08121118112D

 44 49  0  0  0  0  0  0  0  0999 V2000
  -16.1011   -2.0363    0.0000 C   0  0  0
  -16.0939   -3.2363    0.0000 O   0  0  0
  -14.7901   -3.9797    0.0000 C   0  0  0
  -13.4966   -3.2201    0.0000 C   0  0  0
  -12.1920   -3.9604    0.0000 C   0  0  0
  -10.8963   -3.2030    0.0000 C   0  0  0
   -9.5921   -3.9455    0.0000 C   0  0  0
   -8.2964   -3.1881    0.0000 C   0  0  0
   -8.3032   -1.9881    0.0000 O   0  0  0
   -6.9921   -3.9307    0.0000 O   0  0  0
   -5.6963   -3.1734    0.0000 C   0  0  3
   -5.6963   -1.6754    0.0000 C   0  0  0
   -4.4151   -0.9264    0.0000 C   0  0  0
   -3.1340   -1.6754    0.0000 C   0  0  3
   -3.1340    0.0394    0.0000 C   0  0  0
   -1.8528   -0.8870    0.0000 C   0  0  3
   -1.8331    0.5322    0.0000 C   0  0  0
   -0.5322    1.2812    0.0000 C   0  0  0
    0.7096    0.5322    0.0000 C   0  0  3
    0.8419    1.7249    0.0000 C   0  0  0
    2.1287    1.0052    0.0000 C   0  0  3
    3.0157    0.0000    0.0000 C   0  0  0
    2.1287   -1.3994    0.0000 C   0  0  0
    0.7096   -0.9264    0.0000 C   0  0  3
    0.8419   -2.1191    0.0000 C   0  0  0
   -0.5322   -1.6754    0.0000 C   0  0  3
   -0.5322   -3.1734    0.0000 C   0  0  0
   -1.8331   -3.9027    0.0000 C   0  0  0
   -3.1340   -3.1734    0.0000 C   0  0  3
   -4.4151   -3.9027    0.0000 C   0  0  0
   -3.3617   -4.4774    0.0000 C   0  0  0
   -5.4685   -4.4775    0.0000 C   0  0  0
    2.5585    2.4425    0.0000 C   0  0  3
    1.7349    3.3153    0.0000 C   0  0  0
    4.0187    2.7893    0.0000 C   0  0  0
    4.4494    4.2269    0.0000 C   0  0  0
    5.9097    4.5737    0.0000 C   0  0  0
    6.3404    6.0113    0.0000 C   0  0  0
    7.5079    6.2886    0.0000 C   0  0  0
    5.5168    6.8841    0.0000 C   0  0  0
  -12.1810   -5.4604    0.0000 C   0  0  0
  -13.4744   -6.2200    0.0000 C   0  0  0
  -14.7790   -5.4797    0.0000 C   0  0  0
  -15.8137   -6.0874    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  8 10  1
 11 10  1
 11 12  1
 12 13  1
 14 13  1
 14 15  1
 16 15  1
 14 16  1
 16 17  1
 17 18  1
 19 18  1
 19 20  1
 19 21  1
 21 22  1
 22 23  1
 24 23  1
 19 24  1
 24 25  1
 24 26  1
 16 26  1
 26 27  1
 27 28  1
 29 28  1
 14 29  1
 29 30  1
 11 30  1
 30 31  1
 30 32  1
 21 33  1
 33 34  1
 33 35  1
 35 36  1
 36 37  1
 37 38  2
 38 39  1
 38 40  1
  5 41  2
 41 42  1
 42 43  2
  3 43  1
 43 44  1
M  END
> <Name>
Molecule823

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
827

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
602.88612

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
17

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule828
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.0907   -2.3426    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
   -3.6187   -1.4919    0.0000 N   0  3  0
   -3.6251   -2.6919    0.0000 O   0  0  0
   -4.6549   -0.8867    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  2 10  1
  5 10  1
  8 11  1
 11 12  2
 11 13  1
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule828

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
833

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
177.16008

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule829
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Br  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 Br  0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  7  6  1
  2  7  1
  7  8  1
  5  9  1
  9 10  2
M  END
> <Name>
Molecule829

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
834

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
271.93782

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule830
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    5.3028   -4.5970    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.4530   -2.0330    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  6 14  2
  9 14  1
M  END
> <Name>
Molecule830

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
835

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
206.2642

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule832
  MOLSOFT 08121118112D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -2.8447    5.8460    0.0000 C   0  0  0
   -3.8860    5.2496    0.0000 C   0  0  3
   -3.8912    3.7496    0.0000 O   0  0  0
   -5.1928    3.0040    0.0000 C   0  0  3
   -5.1950    1.5032    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -6.4893    3.7586    0.0000 C   0  0  3
   -7.5306    3.1622    0.0000 O   0  0  0
   -6.4841    5.2586    0.0000 C   0  0  3
   -7.5212    5.8621    0.0000 O   0  0  0
   -5.1825    6.0041    0.0000 C   0  0  3
   -5.1783    7.2041    0.0000 O   0  0  0
  2  1  1
  2  3  1
  4  3  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  2
 10 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  2
 13 20  1
 20 21  1
 21 22  2
 21 23  1
 10 23  1
 23 24  2
  6 24  1
  4 25  1
 25 26  1
 25 27  1
 27 28  1
 27 29  1
  2 29  1
 29 30  1
M  END
> <Name>
Molecule832

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
837

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
416.37809

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule833
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.3394    0.1503    0.0000 Cl  0  0  0
    1.3000    1.9500    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
M  END
> <Name>
Molecule833

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
838

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
119.37764

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule836
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  1
  5  7  2
  7  8  1
  7  9  1
  9 10  1
  9 11  2
  2 11  1
 11 12  1
M  END
> <Name>
Molecule836

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
841

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
284.7822

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule839
  MOLSOFT 08121118112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 O   0  0  0
   -5.2003    1.4932    0.0000 N   0  0  0
   -6.4990    0.7409    0.0000 O   0  0  0
   -7.8003    1.4887    0.0000 C   0  0  0
   -9.0990    0.7364    0.0000 C   0  0  0
  -10.4007    1.4818    0.0000 C   0  0  0
  -11.6971    0.7273    0.0000 C   0  0  0
  -11.6919   -0.7727    0.0000 C   0  0  0
  -10.3903   -1.5182    0.0000 C   0  0  0
   -9.0939   -0.7637    0.0000 C   0  0  0
   -5.2060    2.9940    0.0000 C   0  0  0
   -4.1689    3.5976    0.0000 O   0  0  0
   -6.5082    3.7403    0.0000 C   0  0  0
   -6.5161    5.2403    0.0000 C   0  0  0
   -7.8190    5.9835    0.0000 C   0  0  0
   -9.1141    5.2268    0.0000 C   0  0  0
   -9.1063    3.7268    0.0000 C   0  0  0
   -7.8034    2.9836    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 11 20  1
 20 21  2
 20 22  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 22 27  1
M  END
> <Name>
Molecule839

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
844

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
381.80904

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule843
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
    0.0031   -3.0008    0.0000 N   0  0  0
    1.0432   -3.5993    0.0000 O   0  0  0
   -0.0031    3.0008    0.0000 N   0  0  0
   -1.0432    3.5993    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  2  8  1
  8  9  1
  9 10  2
  4 11  1
 11 12  2
M  END
> <Name>
Molecule843

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
848

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
172.18508

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
4

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule845
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    9.7121   -5.5004    0.0000 O   0  0  0
    8.5365   -5.2597    0.0000 C   0  0  3
    8.0623   -3.8366    0.0000 C   0  0  0
    6.5928   -3.5357    0.0000 O   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  3
    4.1277   -4.3539    0.0000 N   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    6.0717   -6.0810    0.0000 C   0  0  3
    5.2755   -6.9788    0.0000 O   0  0  0
    7.5412   -6.3819    0.0000 C   0  0  3
    7.9206   -7.5203    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  9 17  1
 12 17  1
  5 18  1
 18 19  1
 18 20  1
  2 20  1
 20 21  1
M  END
> <Name>
Molecule845

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
850

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
292.3303

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule848
  MOLSOFT 08121118112D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.7923   -5.9172    0.0000 C   0  0  0
    6.3036   -4.8212    0.0000 O   0  0  0
    4.8111   -4.6641    0.0000 C   0  0  0
    4.1059   -5.6350    0.0000 O   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  0
    4.9531   -1.9978    0.0000 O   0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0
    4.2567    0.5852    0.0000 N   0  0  0
    3.3615    1.3842    0.0000 O   0  0  0
    5.6819    1.0557    0.0000 C   0  0  0
    5.9267    2.2304    0.0000 O   0  0  0
    6.5772    0.2566    0.0000 C   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    2.7343   -2.9815    0.0000 C   0  0  0
    1.6115   -3.9772    0.0000 C   0  0  0
    0.1606   -3.6178    0.0000 C   0  0  0
   -0.8791   -4.6991    0.0000 C   0  0  0
   -0.4625   -6.1401    0.0000 C   0  0  0
    0.9937   -6.4998    0.0000 C   0  0  0
    2.0333   -5.4186    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  8 10  1
 10 11  2
 10 12  1
  7 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 13 20  1
  5 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 21 26  1
M  END
> <Name>
Molecule848

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
853

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
351.35268

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule852
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 N   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -2.6394    0.8543    0.0000 N   0  0  0
   -3.5300    0.0501    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  2  6  1
  5  7  1
  7  8  2
M  END
> <Name>
Molecule852

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
857

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
116.11851

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule853
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -3.0008    0.0000 C   0  0  0
   -1.2978   -3.7529    0.0000 C   0  0  0
   -1.2955   -5.2529    0.0000 C   0  0  0
    0.0048   -6.0009    0.0000 C   0  0  0
    1.3026   -5.2488    0.0000 C   0  0  0
    1.3002   -3.7488    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
M  END
> <Name>
Molecule853

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
858

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
170.2072

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule856
  MOLSOFT 08121118112D

 20 24  0  0  0  0  0  0  0  0999 V2000
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 N   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  4 18  1
 18 19  1
  8 19  1
 19 20  2
 11 20  1
 15 20  1
M  END
> <Name>
Molecule856

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
861

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
253.29733

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule857
  MOLSOFT 08121118112D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -8.8274    5.4128    0.0000 C   0  0  0
   -7.7871    6.0110    0.0000 C   0  0  0
   -7.7854    7.2110    0.0000 O   0  0  0
   -6.4889    5.2579    0.0000 O   0  0  0
   -6.4910    3.7571    0.0000 C   0  0  0
   -5.1928    3.0040    0.0000 C   0  0  0
   -5.1950    1.5032    0.0000 C   0  0  3
   -6.4976    0.7577    0.0000 C   0  0  0
   -7.5349    1.3610    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -4.9360   -1.3500    0.0000 O   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    4.9360   -1.3500    0.0000 O   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    2.6015    2.7002    0.0000 O   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -2.5978    2.7002    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  8  9  2
  7 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 15 17  1
 17 18  2
 18 19  1
 19 20  1
 19 21  2
 21 22  1
 22 23  1
 22 24  2
 17 24  1
 24 25  1
 25 26  2
 25 27  1
 14 27  1
 27 28  2
 10 28  1
 28 29  1
M  END
> <Name>
Molecule857

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
862

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
400.33563

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule859
  MOLSOFT 08121118112D

 21 21  0  0  0  0  0  0  0  0999 V2000
   10.4024   -2.6841    0.0000 C   0  0  0
   10.4003   -1.4841    0.0000 C   0  0  0
   11.6990   -0.7319    0.0000 C   0  0  0
   13.0002   -1.4796    0.0000 C   0  0  0
   14.0386   -0.8781    0.0000 O   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    5.2024   -2.6932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    1.0531   -2.0753    0.0000 C   0  0  0
   -1.0530   -2.0754    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  2  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  1
 17 18  1
 18 19  1
 13 19  1
 19 20  1
 19 21  1
M  END
> <Name>
Molecule859

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
864

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
284.43572

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule860
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    8.8384   -0.9027    0.0000 C   0  0  0
    7.7988   -1.5020    0.0000 C   0  0  0
    6.4990   -0.7516    0.0000 C   0  0  0
    5.1988   -1.5012    0.0000 C   0  0  0
    3.8990   -0.7508    0.0000 C   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  3
    2.5984   -2.7004    0.0000 C   0  0  0
    3.6377   -2.1009    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
    7.7984   -2.7020    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  6  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
  2 16  1
M  END
> <Name>
Molecule860

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
865

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
222.32328

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule861
  MOLSOFT 08121118112D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.4370    6.4450    0.0000 C   0  0  0
    6.0627    5.3049    0.0000 C   0  0  0
    4.5939    4.9964    0.0000 N   0  0  0
    3.5904    6.1125    0.0000 C   0  0  0
    2.4163    5.8646    0.0000 C   0  0  0
    4.1257    3.5705    0.0000 C   0  0  0
    2.6569    3.2621    0.0000 C   0  0  0
    2.1895    1.8383    0.0000 N   0  0  0
    3.0570    0.6403    0.0000 N   0  0  0
    2.1895   -0.5370    0.0000 C   0  0  0
    2.4993   -1.9623    0.0000 C   0  0  0
    0.8262   -3.0570    0.0000 C   0  0  0
   -0.4338   -2.3134    0.0000 C   0  0  0
   -1.7220   -3.0848    0.0000 C   0  0  0
   -1.7036   -4.2846    0.0000 O   0  0  0
   -0.4751   -0.8262    0.0000 C   0  0  0
   -1.7557    0.0000    0.0000 C   0  0  0
   -3.0570   -0.8262    0.0000 C   0  0  0
   -4.3376    0.0000    0.0000 C   0  0  0
   -4.3376    1.3839    0.0000 C   0  0  0
   -5.3776    1.9826    0.0000 Cl  0  0  0
   -3.0570    2.1275    0.0000 C   0  0  0
   -1.7557    1.3839    0.0000 C   0  0  0
   -0.4751    2.1275    0.0000 S   0  0  0
    0.7849    1.3839    0.0000 C   0  0  0
    0.8056    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  1
 13 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 20 22  1
 22 23  2
 17 23  1
 23 24  1
 24 25  1
  8 25  1
 25 26  2
 10 26  1
 16 26  1
M  END
> <Name>
Molecule861

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
866

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
387.92617

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule862
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -4.6688    3.5878    0.0000 C   0  0  0
   -3.6267    2.9927    0.0000 C   0  0  0
   -3.6187    1.4919    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    3.7889    0.0269    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 S   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  1
  7 12  1
 12 13  2
  4 13  1
M  END
> <Name>
Molecule862

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
867

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.2535

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule863
  MOLSOFT 08121118112D

 35 38  0  0  0  0  0  0  0  0999 V2000
   -2.5978    2.7002    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -5.1981    1.4978    0.0000 C   0  0  0
   -6.2364    0.8963    0.0000 O   0  0  0
   -5.2002    2.6978    0.0000 O   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -4.9360   -1.3500    0.0000 O   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    4.9360   -1.3500    0.0000 O   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    5.1965    1.5004    0.0000 C   0  0  3
    6.4944    0.7484    0.0000 O   0  0  0
    7.7947    1.4963    0.0000 C   0  0  3
    9.0917    0.7412    0.0000 C   0  0  0
    9.0880   -0.4588    0.0000 O   0  0  0
    7.7970    2.9963    0.0000 C   0  0  3
    8.8372    3.5946    0.0000 O   0  0  0
    6.4992    3.7484    0.0000 C   0  0  3
    6.5011    4.9484    0.0000 O   0  0  0
    5.1990    3.0005    0.0000 C   0  0  3
    4.1607    3.6022    0.0000 O   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    2.6015    2.7002    0.0000 O   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  4  6  1
  3  7  1
  7  8  1
  7  9  2
  9 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  1
 16 18  2
 19 18  1
 19 20  1
 21 20  1
 21 22  1
 22 23  1
 21 24  1
 24 25  1
 24 26  1
 26 27  1
 26 28  1
 19 28  1
 28 29  1
 18 30  1
 30 31  1
 30 32  2
 13 32  1
 32 33  1
 33 34  2
 33 35  1
  2 35  1
 10 35  2
M  END
> <Name>
Molecule863

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
868

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
492.38639

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule871
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 Cl  0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.3394    0.1503    0.0000 O   0  0  0
    1.3000   -0.4500    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  2
M  END
> <Name>
Molecule871

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
877

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
100.45853

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule874
  MOLSOFT 08121118112D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -3.6025   -8.3569    0.0000 C   0  0  0
   -2.4859   -8.7964    0.0000 O   0  0  0
   -1.3110   -7.8624    0.0000 C   0  0  0
    0.0856   -8.4098    0.0000 C   0  0  0
    1.2579   -7.4740    0.0000 C   0  0  0
    1.0337   -5.9908    0.0000 C   0  0  0
    2.2047   -5.0521    0.0000 C   0  0  0
    1.9800   -3.5800    0.0000 N   0  0  0
    2.5400   -2.1300    0.0000 C   0  0  3
    1.0100   -2.3700    0.0000 C   0  0  3
    0.0900   -1.1500    0.0000 C   0  0  0
   -1.4500   -1.4000    0.0000 C   0  0  0
   -2.4300   -0.2100    0.0000 C   0  0  0
   -1.8700    1.2000    0.0000 C   0  0  0
   -0.3200    1.4400    0.0000 C   0  0  0
    0.5700    0.2700    0.0000 C   0  0  0
    2.1200    0.5100    0.0000 C   0  0  0
    2.6800    1.9200    0.0000 C   0  0  0
    4.2100    2.1600    0.0000 C   0  0  0
    5.1800    0.9500    0.0000 C   0  0  0
    4.6300   -0.4300    0.0000 C   0  0  0
    3.1000   -0.6700    0.0000 C   0  0  0
   -0.3630   -5.4435    0.0000 C   0  0  0
   -1.5353   -6.3793    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  9  8  1
  9 10  1
 10  8  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
  9 22  1
 17 22  1
  6 23  1
 23 24  2
  3 24  1
M  END
> <Name>
Molecule874

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
880

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
313.39236

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule875
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  3
    3.6331   -3.6060    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
M  END
> <Name>
Molecule875

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
881

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
151.20561

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule883
  MOLSOFT 08121118112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.5972    1.5031    0.0000 S   0  0  0
    2.5951    3.0039    0.0000 C   0  0  0
    1.2934    3.7495    0.0000 C   0  0  0
    1.2883    5.2495    0.0000 C   0  0  0
    0.2470    5.8459    0.0000 Cl  0  0  0
    2.5847    6.0040    0.0000 C   0  0  0
    3.8863    5.2585    0.0000 C   0  0  0
    3.8915    3.7585    0.0000 C   0  0  0
    4.9328    3.1621    0.0000 O   0  0  0
    5.1819    6.0161    0.0000 N   0  3  0
    5.1761    7.2161    0.0000 O   0  0  0
    6.2243    5.4215    0.0000 O   0  5  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  7  9  2
  9 10  1
 10 11  2
  5 11  1
 11 12  1
 10 13  1
 13 14  2
 13 15  1
  3 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  2
  2 20  1
 20 21  1
 21 22  2
 21 23  1
M  CHG  4  13   1  15  -1  21   1  23  -1
M  END
> <Name>
Molecule883

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
889

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
377.15684

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule891
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  2  7  1
  5  8  1
  8  9  2
M  END
> <Name>
Molecule891

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
897

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
129.16034

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule892
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -9.0967    3.7462    0.0000 N   0  0  0
   -9.0951    4.9462    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 14 17  1
 17 18  2
 11 18  1
M  END
> <Name>
Molecule892

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
2

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
898

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.30363

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule898
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  5  0
    2.6003   -1.4977    0.0000 N   0  3  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.0432   -3.5994    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule898

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
904

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
151.1195

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule899
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
M  END
> <Name>
Molecule899

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
905

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
138.12073

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule902
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -3.8969   -0.4545    0.0000 O   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -9.0967    3.7462    0.0000 C   0  0  0
   -9.0951    4.9462    0.0000 O   0  0  0
  -10.1370    3.1480    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 12 15  1
 15 16  2
 15 17  1
  5 18  1
 18 19  2
  2 19  1
M  END
> <Name>
Molecule902

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
908

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
256.25668

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule903
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6542    7.2619    0.0000 C   0  0  0
    3.6398    6.0620    0.0000 C   0  0  0
    2.3316    5.3264    0.0000 C   0  0  0
    1.2995    5.9385    0.0000 C   0  0  0
    2.3137    3.8257    0.0000 C   0  0  0
    3.3458    3.2136    0.0000 O   0  0  0
    1.0055    3.0900    0.0000 O   0  0  0
    0.9876    1.5922    0.0000 C   0  0  3
    2.1968    0.6852    0.0000 C   0  0  0
    1.7333   -0.7256    0.0000 C   0  0  0
    0.2217   -0.7054    0.0000 N   0  0  0
   -0.9876   -1.5720    0.0000 C   0  0  0
   -2.1968   -0.7054    0.0000 C   0  0  0
   -1.7333    0.7457    0.0000 C   0  0  0
   -2.5978    1.9688    0.0000 C   0  0  0
   -3.7928    1.8599    0.0000 O   0  0  0
   -0.2419    0.7054    0.0000 C   0  0  3
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  5  7  1
  8  7  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 17 14  1
  8 17  1
 17 11  1
M  END
> <Name>
Molecule903

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
909

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
237.29486

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule904
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Cl  0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
M  END
> <Name>
Molecule904

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
910

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
131.38834

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule905
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -0.2489    3.5938    0.0000 O   0  5  0
   -1.2907    2.9981    0.0000 N   0  3  0
   -2.3272    3.6028    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2964   -2.9981    0.0000 C   0  0  0
    1.2964   -4.1981    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  4 13  1
  8 13  1
  9 14  1
 14 15  3
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule905

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
911

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.17754

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule907
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  3  0
    1.3000    1.9500    0.0000 C   0  0  0
    0.2609    1.3502    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  1
M  CHG  1   2   1
M  END
> <Name>
Molecule907

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
913

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
104.17075

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule910
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  2  6  1
M  END
> <Name>
Molecule910

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
916

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
84.11642

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule919
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6388   -2.1014    0.0000 C   0  0  0
    2.6000   -1.5007    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.4338    0.2503    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
    1.2732   -0.7619    0.0000 C   0  0  0
    0.4081   -0.2604    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  1
  3  8  1
  8  9  1
M  END
> <Name>
Molecule919

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
926

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
134.17355

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule920
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    2.8509   -5.8560    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
M  END
> <Name>
Molecule920

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
927

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
178.22766

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule925
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -3.9072    2.7019    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 O   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 O   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.9091   -1.5019    0.0000 O   0  0  0
   -3.9072   -2.7019    0.0000 C   0  0  0
    3.8926    1.4990    0.0000 C   0  0  0
    5.1929    0.7510    0.0000 C   0  0  0
    6.4908    1.5029    0.0000 C   0  0  0
    6.4885    3.0029    0.0000 C   0  0  0
    7.5268    3.6045    0.0000 O   0  0  0
    5.1883    3.7510    0.0000 C   0  0  0
    3.8904    2.9990    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  2
 10 12  1
  5 12  2
 12 13  1
 13 14  2
  3 14  1
 14 15  1
 15 16  1
  7 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 20 22  1
 22 23  2
 17 23  1
M  END
> <Name>
Molecule925

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
932

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
314.28946

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule926
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.8969    0.4545    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    4.9395   -1.3433    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
M  END
> <Name>
Molecule926

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
933

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
149.18974

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule930
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -4.2950    0.7495    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    4.2483    0.9031    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  8 12  1
 12 13  1
  9 14  1
  5 14  1
 14 15  2
  2 15  1
M  END
> <Name>
Molecule930

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
939

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.2239

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule931
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -6.0802   -1.6113    0.0000 O   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  3
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -1.0666   -3.0480    0.0000 Cl  0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  3
   -3.7393   -3.0483    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  7 16  1
 11 16  1
  8 17  1
 17 18  1
 17 19  2
  5 19  1
 20 19  1
  2 20  1
 20 21  1
M  END
> <Name>
Molecule931

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
940

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
296.74762

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule937
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    9.5012    0.1094    0.0000 C   0  0  0
   10.2639   -0.7434    0.0000 N   0  0  0
   11.6943   -0.6082    0.0000 C   0  0  0
   12.2688   -1.9280    0.0000 N   0  0  0
   11.2048   -2.8789    0.0000 C   0  0  0
   11.1993   -4.3095    0.0000 C   0  0  0
   12.4270   -5.0141    0.0000 C   0  0  0
   12.4302   -6.4599    0.0000 C   0  0  0
   11.1884   -7.1707    0.0000 C   0  0  0
    9.9586   -6.4271    0.0000 C   0  0  0
    9.9575   -5.0203    0.0000 C   0  0  0
    8.7364   -4.2919    0.0000 C   0  0  0
    8.7266   -2.8700    0.0000 C   0  0  0
    9.9684   -2.1591    0.0000 C   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  6 11  1
 11 12  2
 12 13  1
 13 14  2
  2 14  1
  5 14  1
  3 16  1
 15 16  2
 15 17  2
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule937

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
946

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
223.23335

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule938
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -4.6549    0.8867    0.0000 N   0  0  0
   -3.6187    1.4919    0.0000 C   0  0  0
   -3.6251    2.6919    0.0000 N   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.0907   -2.3426    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
    4.0872    0.0382    0.0000 C   0  0  0
    4.6738    1.0851    0.0000 N   0  0  0
    4.7008   -0.9930    0.0000 N   0  0  0
  1  2  2  3
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  2
 10 11  1
 11 12  1
  7 12  1
 12 13  2
  4 13  1
 10 14  1
 14 15  2  3
 14 16  1
M  END
> <Name>
Molecule938

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
947

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
216.24247

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule941
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 N   0  3  0
    6.5000    1.9500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  7  9  1
M  CHG  2   7   1   9  -1
M  END
> <Name>
Molecule941

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
950

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
132.11792

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule942
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -6.2098    7.6730    0.0000 C   0  0  0
   -5.1681    8.2686    0.0000 C   0  0  0
   -5.1634    9.4686    0.0000 O   0  0  0
   -3.8717    7.5123    0.0000 N   0  0  0
   -3.8775    6.0115    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  3
   -1.5395    5.8509    0.0000 O   0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 10 19  1
 14 19  1
M  END
> <Name>
Molecule942

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
951

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
259.30038

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule944
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 N   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
M  END
> <Name>
Molecule944

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
1

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
953

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
117.14633

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule946
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -3.0008    0.0000 C   0  0  0
   -1.0388   -3.6015    0.0000 C   0  0  0
    1.0394   -3.6005    0.0000 C   0  0  0
    0.0006   -4.2008    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  3  9  1
  9 10  1
 10 11  1
 10 12  1
 10 13  1
M  END
> <Name>
Molecule946

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
955

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
180.24354

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule947
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -4.9494    0.9039    0.0000 O   0  5  0
   -3.9091    1.5019    0.0000 N   0  3  0
   -3.9072    2.7019    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.9091   -1.5019    0.0000 N   0  3  0
   -3.9072   -2.7019    0.0000 O   0  0  0
   -4.9494   -0.9039    0.0000 O   0  5  0
    1.2995   -2.9981    0.0000 N   0  3  0
    2.3396   -3.5967    0.0000 O   0  0  0
    0.2613   -3.5999    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
 12 13  2
  4 13  1
 13 14  1
 14 15  2
 14 16  1
 10 17  1
 17 18  2
 17 19  1
M  CHG  6   1  -1   2   1  14   1  16  -1  17   1  19  -1
M  END
> <Name>
Molecule947

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
956

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
263.1632

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
3

> <triazene_Count>
0

$$$$
Molecule948
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.6000   -1.2000    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    1.5608   -0.6002    0.0000 Br  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Br  0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  2  6  1
  6  7  1
M  END
> <Name>
Molecule948

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
957

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
231.91372

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule949
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
   -4.3812   -1.0207    0.0000 C   0  0  0
   -3.3407   -0.4229    0.0000 N   0  3  0
   -3.3385    0.7771    0.0000 C   0  0  0
   -4.3787    0.1791    0.0000 C   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  6  5  1
  6  7  1
  7  8  1
  6  8  1
M  CHG  1   2   1
M  END
> <Name>
Molecule949

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
958

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
116.18145

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule950
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -0.4127    1.5209    0.0000 C   0  0  0
   -0.5600    0.3300    0.0000 C   0  0  3
   -2.0600    0.7600    0.0000 O   0  0  0
   -2.4800   -0.7000    0.0000 O   0  0  0
   -1.0000   -1.1200    0.0000 C   0  0  3
   -1.5696   -2.4979    0.0000 C   0  0  0
   -3.0571   -2.6976    0.0000 O   0  0  0
   -3.6288   -4.0852    0.0000 C   0  0  0
   -2.8962   -5.0357    0.0000 O   0  0  0
   -5.1163   -4.2849    0.0000 N   0  0  0
   -5.6881   -5.6725    0.0000 C   0  0  0
   -7.1745   -5.8742    0.0000 C   0  0  0
   -7.7431   -7.2623    0.0000 C   0  0  0
   -6.8253   -8.4487    0.0000 C   0  0  0
   -7.2802   -9.5592    0.0000 Cl  0  0  0
   -5.3389   -8.2471    0.0000 C   0  0  0
   -4.7703   -6.8591    0.0000 C   0  0  0
    0.2600   -1.9900    0.0000 O   0  0  0
    1.4800   -1.0500    0.0000 C   0  0  0
    3.0000   -1.3200    0.0000 C   0  0  0
    4.0100   -0.1400    0.0000 C   0  0  0
    3.4800    1.2900    0.0000 C   0  0  0
    1.9500    1.5700    0.0000 C   0  0  0
    0.9500    0.3800    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  2  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 11 17  1
  5 18  1
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
  2 24  1
 19 24  1
M  END
> <Name>
Molecule950

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
959

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
347.74976

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule952
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.5563    9.4552    0.0000 C   0  0  0
   -2.5634    8.2553    0.0000 C   0  0  0
   -3.8669    7.5130    0.0000 C   0  0  0
   -3.8757    6.0130    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -1.2777    5.9976    0.0000 C   0  0  0
   -1.2688    7.4976    0.0000 C   0  0  0
   -0.2261    8.0914    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  5  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 11 21  1
 16 21  1
M  END
> <Name>
Molecule952

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
961

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.33243

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule956
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8003    1.4887    0.0000 C   0  0  0
   -9.0994    0.7387    0.0000 C   0  0  0
  -10.3984    1.4886    0.0000 C   0  0  0
  -10.3985    2.9886    0.0000 C   0  0  0
   -9.0995    3.7387    0.0000 C   0  0  0
   -7.8004    2.9887    0.0000 C   0  0  0
   -2.6030    2.9986    0.0000 C   0  0  0
   -2.6051    4.1986    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
  8 18  1
 18 19  3
M  END
> <Name>
Molecule956

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
965

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
265.73688

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule961
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -1.1110    2.8029    0.0000 O   0  5  0
   -2.1454    2.1947    0.0000 N   0  3  0
   -3.1892    2.7868    0.0000 O   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
    3.0410   -2.3153    0.0000 N   0  3  0
    3.0274   -3.5152    0.0000 O   0  0  0
    4.0871   -1.7275    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 11 16  1
 16 17  2
  4 17  1
  8 17  1
 10 18  1
 18 19  2
 18 20  1
M  CHG  4   1  -1   2   1  18   1  20  -1
M  END
> <Name>
Molecule961

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
970

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.22431

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule966
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -4.9772    1.1245    0.0000 C   0  0  0
   -4.3776    0.0850    0.0000 C   0  0  0
   -5.5776    0.0856    0.0000 C   0  0  0
   -4.9782   -0.9538    0.0000 O   0  0  0
   -2.8792    0.0850    0.0000 C   0  0  3
   -2.0045   -1.1298    0.0000 C   0  0  0
   -0.5831   -0.6682    0.0000 C   0  0  0
    0.7168   -1.4214    0.0000 C   0  0  0
    1.9924   -0.6682    0.0000 C   0  0  0
    3.3044   -1.4214    0.0000 C   0  0  0
    4.6043   -0.6682    0.0000 C   0  0  0
    4.6043    0.8382    0.0000 C   0  0  0
    5.6440    1.4374    0.0000 O   0  0  0
    3.3044    1.5915    0.0000 O   0  0  0
    1.9924    0.8382    0.0000 C   0  0  0
    0.7168    1.5915    0.0000 C   0  0  0
   -0.5831    0.8382    0.0000 C   0  0  0
   -2.0045    1.2999    0.0000 O   0  0  0
    5.9041   -1.4185    0.0000 C   0  0  0
    6.9431   -0.8181    0.0000 C   0  0  0
    6.9436   -2.0180    0.0000 C   0  0  0
    5.9051   -2.9193    0.0000 C   0  0  0
    6.9443   -3.5193    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  5  2  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 12 14  1
 14 15  1
  9 15  2
 15 16  1
 16 17  2
  7 17  1
 17 18  1
  5 18  1
 11 19  1
 19 20  1
 19 21  1
 19 22  1
 22 23  2
M  END
> <Name>
Molecule966

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
975

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
314.37557

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule968
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.8509   -5.8560    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  3
    4.9292   -5.8600    0.0000 Br  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  6  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
M  END
> <Name>
Molecule968

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
977

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
256.13896

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule979
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    7.5395   -1.3388    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    5.2024   -2.6932    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  2
 13 15  1
M  CHG  2  13   1  15  -1
M  END
> <Name>
Molecule979

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
988

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
209.19864

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule980
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.3639    5.3834    0.0000 Cl  0  0  0
    1.3270    5.9874    0.0000 C   0  0  0
    1.3328    7.4874    0.0000 C   0  0  0
    0.0367    8.2425    0.0000 C   0  0  0
   -1.2652    7.4976    0.0000 C   0  0  0
   -1.2711    5.9976    0.0000 C   0  0  0
    0.0250    5.2424    0.0000 C   0  0  0
    0.0161    3.7416    0.0000 N   0  0  0
   -1.2876    2.9981    0.0000 S   0  0  0
   -2.3234    3.6039    0.0000 O   0  0  0
   -1.2810    4.1981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  1
  9 10  2
  9 11  2
  9 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 12 21  1
 16 21  1
M  END
> <Name>
Molecule980

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
1

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
989

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
318.77804

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule984
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -2.7589   -2.6576    0.0000 O   0  0  0
   -1.5696   -2.4979    0.0000 C   0  0  0
   -1.0000   -1.1200    0.0000 C   0  0  3
   -2.4800   -0.7000    0.0000 O   0  0  0
   -2.0600    0.7600    0.0000 O   0  0  0
   -0.5600    0.3300    0.0000 C   0  0  3
   -0.2983    1.7977    0.0000 C   0  0  0
   -1.2143    2.5729    0.0000 O   0  0  0
    0.9500    0.3800    0.0000 C   0  0  0
    1.9500    1.5700    0.0000 C   0  0  0
    3.4800    1.2900    0.0000 C   0  0  0
    4.0100   -0.1400    0.0000 C   0  0  0
    3.0000   -1.3200    0.0000 C   0  0  0
    1.4800   -1.0500    0.0000 C   0  0  0
    0.2600   -1.9900    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  6  5  1
  3  6  1
  6  7  1
  7  8  1
  6  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
  3 15  1
M  END
> <Name>
Molecule984

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
993

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
210.1834

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule987
  MOLSOFT 08121118112D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    2.3383    1.3500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
   -1.2990    0.7500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
   -2.6003   -1.4978    0.0000 C   0  0  0
   -3.6387   -0.8963    0.0000 O   0  0  0
   -2.6024   -2.6978    0.0000 O   0  0  0
   -0.0031    3.0008    0.0000 N   0  0  0
    1.0351    3.6026    0.0000 O   0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0
   -1.3092    5.2494    0.0000 C   0  0  0
   -2.6108    5.9949    0.0000 C   0  0  0
   -3.9073    5.2404    0.0000 C   0  0  0
   -3.9021    3.7404    0.0000 C   0  0  0
   -2.6005    2.9949    0.0000 C   0  0  0
   -5.2096    5.9863    0.0000 C   0  0  0
   -5.2172    7.4863    0.0000 C   0  0  0
   -6.5200    8.2297    0.0000 C   0  0  0
   -7.8153    7.4732    0.0000 C   0  0  0
   -7.8077    5.9732    0.0000 C   0  0  0
   -6.5049    5.2298    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  5  6  1
  7  6  1
  7  8  1
  2  8  1
  8  9  1
  7 10  1
 10 11  2
 10 12  1
  5 13  1
 13 14  1
 13 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
 18 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 21 26  1
M  END
> <Name>
Molecule987

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
996

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
361.34596

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule989
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
   10.1394   -1.3343    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    9.0969    0.4636    0.0000 C   0  0  0
   10.1371   -0.1344    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 N   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  3
    5.2024   -2.6932    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -3.0008    0.0000 C   0  0  0
   -1.2122   -3.8625    0.0000 C   0  0  0
   -0.7464   -5.2884    0.0000 C   0  0  0
    0.7536   -5.2860    0.0000 C   0  0  0
    1.2149   -3.8587    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
 17 18  2
 18 19  1
 19 20  1
 20 21  1
 17 21  1
M  END
> <Name>
Molecule989

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
998

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
289.41247

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule990
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394   -0.5997    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  3
M  END
> <Name>
Molecule990

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
999

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
81.11578

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule991
  MOLSOFT 08121118112D

 45 50  0  0  0  0  0  0  0  0999 V2000
   -8.5301    0.7738    0.0000 C   0  0  0
   -8.4547   -0.4239    0.0000 C   0  0  3
   -9.7324    0.0787    0.0000 C   0  0  0
  -10.8013   -0.7831    0.0000 C   0  0  0
  -10.5924   -2.1474    0.0000 C   0  0  0
   -9.3272   -2.5681    0.0000 C   0  0  3
   -8.6571   -3.5635    0.0000 C   0  0  0
   -8.2458   -1.7881    0.0000 C   0  0  3
   -7.0499   -2.3032    0.0000 C   0  0  0
   -5.8992   -1.4289    0.0000 C   0  0  0
   -6.1081   -0.0646    0.0000 C   0  0  3
   -4.4862   -0.6261    0.0000 C   0  0  0
   -3.4857    1.5936    0.0000 C   0  0  0
   -2.4540    2.2065    0.0000 C   0  0  0
   -5.1432    2.2055    0.0000 C   0  0  3
   -6.5300    2.6913    0.0000 C   0  0  0
   -7.6808    1.8170    0.0000 C   0  0  0
   -7.4677    0.4254    0.0000 C   0  0  3
   -4.9301    0.8139    0.0000 C   0  0  0
   -3.9126    3.0581    0.0000 O   0  0  0
   -4.0265    4.5546    0.0000 C   0  0  3
   -2.7828    5.3934    0.0000 O   0  0  0
   -2.8875    6.8897    0.0000 C   0  0  3
   -1.6416    7.7265    0.0000 C   0  0  0
   -0.5638    7.1991    0.0000 O   0  0  0
   -4.2358    7.5472    0.0000 C   0  0  3
   -4.3196    8.7442    0.0000 O   0  0  0
   -5.4793    6.7082    0.0000 C   0  0  3
   -6.5579    7.2342    0.0000 O   0  0  0
   -5.3745    5.2119    0.0000 C   0  0  3
   -6.6169    4.3699    0.0000 O   0  0  0
   -7.9677    5.0240    0.0000 C   0  0  3
   -8.0736    6.5204    0.0000 O   0  0  0
   -9.4223    7.1769    0.0000 C   0  0  3
   -9.5251    8.6742    0.0000 C   0  0  0
   -8.5298    9.3446    0.0000 O   0  0  0
  -10.6652    6.3371    0.0000 C   0  0  3
  -11.7442    6.8623    0.0000 O   0  0  0
  -10.5594    4.8408    0.0000 C   0  0  3
  -11.5537    4.1690    0.0000 O   0  0  0
   -9.2107    4.1843    0.0000 C   0  0  3
   -9.1260    2.9873    0.0000 O   0  0  0
  -10.8783   -2.8748    0.0000 C   0  0  0
  -11.6185   -1.9303    0.0000 O   0  0  0
  -11.3265   -3.9879    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  2  8  1
  8  9  1
  9 10  1
 11 10  1
 11 12  1
 12 13  1
 13 14  2
 15 13  1
 15 16  1
 16 17  1
 18 17  1
  2 18  1
 11 18  1
 15 19  1
 11 19  1
 15 20  1
 21 20  1
 21 22  1
 23 22  1
 23 24  1
 24 25  1
 23 26  1
 26 27  1
 26 28  1
 28 29  1
 28 30  1
 21 30  1
 30 31  1
 32 31  1
 32 33  1
 34 33  1
 34 35  1
 35 36  1
 34 37  1
 37 38  1
 37 39  1
 39 40  1
 39 41  1
 32 41  1
 41 42  1
  6 43  1
 43 44  2
 43 45  1
M  END
> <Name>
Molecule991

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1000

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
642.73159

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
12

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule993
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    4.9360   -1.3500    0.0000 O   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 O   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  1
 12 14  2
 14 15  1
 14 16  1
 16 17  2
  9 17  1
 17 18  1
 18 19  2
 18 20  1
  6 20  1
 20 21  2
  2 21  1
M  END
> <Name>
Molecule993

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1002

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
286.23629

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule995
  MOLSOFT 08121118112D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -0.9991    2.7132    0.0000 N   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.1852   -2.6281    0.0000 C   0  0  3
    3.6393   -2.9446    0.0000 O   0  0  0
    3.7662   -4.4393    0.0000 C   0  0  3
    5.0501   -5.2115    0.0000 C   0  0  0
    6.1003   -4.6309    0.0000 O   0  0  0
    2.3840   -5.0218    0.0000 C   0  0  3
    2.1111   -6.1904    0.0000 O   0  0  0
    1.4028   -3.8873    0.0000 C   0  0  3
    0.2065   -3.9814    0.0000 O   0  0  0
   -3.6168   -1.4950    0.0000 C   0  0  0
   -3.6203   -2.9951    0.0000 C   0  0  0
   -4.9210   -3.7422    0.0000 C   0  0  0
   -6.2184   -2.9893    0.0000 C   0  0  0
   -6.2150   -1.4893    0.0000 C   0  0  0
   -4.9143   -0.7422    0.0000 C   0  0  0
   -7.5115   -0.7333    0.0000 N   0  3  0
   -7.5071    0.4667    0.0000 O   0  0  0
   -8.5531   -1.3291    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
  6 10  1
 11 10  1
 11 12  1
 13 12  1
 13 14  1
 14 15  1
 13 16  1
 16 17  1
 16 18  1
 11 18  1
 18 19  1
  4 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 20 25  1
 24 26  1
 26 27  2
 26 28  1
M  CHG  2  26   1  28  -1
M  END
> <Name>
Molecule995

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1004

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
388.33484

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule996
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -3.9072    2.7019    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2995   -2.9981    0.0000 C   0  0  0
    2.3396   -3.5967    0.0000 Br  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.9091   -1.5019    0.0000 O   0  0  0
   -3.9072   -2.7019    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
  9 12  2
  5 12  1
 12 13  1
 13 14  2
  3 14  1
 14 15  1
 15 16  1
M  END
> <Name>
Molecule996

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1005

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
283.12124

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule997
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 O   0  0  0
    3.9031    2.2508    0.0000 N   0  0  0
    4.9431    2.8494    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  4 10  1
 10 11  2
M  END
> <Name>
Molecule997

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1006

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
160.21413

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1001
  MOLSOFT 08121118112D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.3122    3.0925    0.0000 C   0  0  0
    3.2722    2.4940    0.0000 O   0  0  0
    3.2691    0.9935    0.0000 C   0  0  0
    4.5671    0.2243    0.0000 C   0  0  0
    4.5671   -1.2660    0.0000 C   0  0  0
    3.2691   -2.0191    0.0000 C   0  0  0
    1.9711   -1.2660    0.0000 C   0  0  0
    0.6891   -2.0191    0.0000 C   0  0  0
    0.6923   -3.2191    0.0000 O   0  0  0
   -0.6089   -1.2660    0.0000 C   0  0  0
   -1.9070   -2.0191    0.0000 C   0  0  0
   -1.9070   -3.2191    0.0000 O   0  0  0
   -3.2050   -1.2660    0.0000 C   0  0  0
   -4.5030   -2.0191    0.0000 C   0  0  0
   -5.8010   -1.2660    0.0000 C   0  0  3
   -6.8245   -0.6395    0.0000 O   0  0  0
   -5.8010    0.2243    0.0000 C   0  0  0
   -4.5030    0.9935    0.0000 C   0  0  3
   -4.5030    2.1935    0.0000 O   0  0  0
   -3.2050    0.2243    0.0000 C   0  0  0
   -1.9070    0.9935    0.0000 C   0  0  0
   -1.9070    2.1935    0.0000 O   0  0  0
   -0.6089    0.2243    0.0000 C   0  0  0
    0.6891    0.9935    0.0000 C   0  0  0
    0.6923    2.1935    0.0000 O   0  0  0
    1.9711    0.2243    0.0000 C   0  0  0
   -5.7660   -2.7459    0.0000 C   0  0  0
   -6.8060   -3.3447    0.0000 O   0  0  0
   -4.4674   -3.4983    0.0000 C   0  0  0
   -4.4684   -4.6983    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  1
 15 14  1
 15 16  1
 15 17  1
 18 17  1
 18 19  1
 18 20  1
 13 20  2
 20 21  1
 21 22  1
 21 23  2
 10 23  1
 23 24  1
 24 25  2
 24 26  1
  3 26  1
  7 26  2
 15 27  1
 27 28  2
 27 29  1
 29 30  1
M  END
> <Name>
Molecule1001

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1010

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
414.36221

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1002
  MOLSOFT 08121118112D

 39 44  0  0  0  0  0  0  0  0999 V2000
   -7.2590    3.5870    0.0000 C   0  0  0
   -6.2184    2.9893    0.0000 N   0  0  0
   -4.9210    3.7422    0.0000 C   0  0  0
   -3.6203    2.9951    0.0000 C   0  0  0
   -3.6168    1.4950    0.0000 N   0  0  0
   -4.9143    0.7422    0.0000 C   0  0  0
   -6.2150    1.4893    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    4.0872    0.0382    0.0000 C   0  0  0
    4.8208    1.3475    0.0000 C   0  0  0
    6.3170    1.3611    0.0000 C   0  0  0
    7.0702    2.6810    0.0000 C   0  0  0
    6.2922    3.9681    0.0000 C   0  0  0
    6.7344    5.3945    0.0000 N   0  0  0
    5.5046    6.2579    0.0000 C   0  0  0
    4.3279    5.3715    0.0000 N   0  0  0
    4.7972    3.9539    0.0000 C   0  0  0
    4.0438    2.6522    0.0000 C   0  0  0
    5.4795    7.7585    0.0000 C   0  0  0
    4.2307    8.5804    0.0000 C   0  0  0
    4.3192   10.0778    0.0000 C   0  0  0
    5.6603   10.7497    0.0000 C   0  0  0
    6.9128    9.9243    0.0000 C   0  0  0
    6.8242    8.4270    0.0000 C   0  0  0
    5.7520   12.2478    0.0000 N   0  0  0
    7.0948   12.9182    0.0000 C   0  0  0
    7.1865   14.4162    0.0000 C   0  0  0
    8.2601   14.9523    0.0000 Cl  0  0  0
    4.5020   13.0784    0.0000 C   0  0  0
    4.5953   14.5763    0.0000 C   0  0  0
    3.5959   15.2404    0.0000 Cl  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  2  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  1
 20 21  2
 21 22  1
 18 22  1
 22 23  2
 15 23  1
 20 24  1
 24 25  2
 25 26  1
 26 27  2
 27 28  1
 28 29  2
 24 29  1
 27 30  1
 30 31  1
 31 32  1
 32 33  1
 30 34  1
 34 35  1
 35 36  1
 13 37  2
 37 38  1
 11 38  1
 38 39  2
  8 39  1
M  END
> <Name>
Molecule1002

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
2

> <ArN_CH2_2min_Count>
2

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1011

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
562.53591

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
2

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1003
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394   -0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  2
M  END
> <Name>
Molecule1003

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1012

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
57.05132

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1004
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 I   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
M  END
> <Name>
Molecule1004

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1013

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
185.94849

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1008
  MOLSOFT 08121118112D

 10 12  0  0  0  0  0  0  0  0999 V2000
    3.5957    0.0000    0.0000 C   0  0  0
    2.7140   -1.2135    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    0.0042    0.0000    0.0000 O   0  0  0
    1.2990    0.7500    0.0000 C   0  0  3
    2.7140    1.2135    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  5  4  1
  3  5  1
  5  6  1
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
  3 10  1
M  END
> <Name>
Molecule1008

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1017

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
134.1751

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1013
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  3
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
M  END
> <Name>
Molecule1013

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1022

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
149.2328

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1014
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  8 10  1
M  CHG  2   8   1  10  -1
M  END
> <Name>
Molecule1014

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1023

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
137.13597

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1015
  MOLSOFT 08121118112D

 31 32  0  0  0  0  0  0  0  0999 V2000
   10.1394   -1.3343    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 O   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0
   -1.3092    5.2494    0.0000 C   0  0  0
   -2.6108    5.9949    0.0000 C   0  0  0
   -3.9073    5.2404    0.0000 C   0  0  0
   -4.9486    5.8368    0.0000 N   0  0  0
   -3.9021    3.7404    0.0000 C   0  0  0
   -2.6005    2.9949    0.0000 C   0  0  0
   -5.1977    2.9828    0.0000 C   0  0  0
   -6.2400    3.5774    0.0000 O   0  0  0
   -5.1903    1.4820    0.0000 O   0  0  0
   -6.4859    0.7245    0.0000 C   0  0  0
   -6.4786   -0.7764    0.0000 C   0  0  0
   -7.7742   -1.5339    0.0000 O   0  0  0
   -7.7669   -3.0347    0.0000 C   0  0  0
   -8.8028   -3.6405    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 16 18  1
 18 19  2
 13 19  1
 18 20  1
 20 21  2
 20 22  1
 22 23  1
 23 24  1
 24 25  1
 25 26  1
 26 27  1
 11 28  2
 28 29  1
 29 30  2
  9 30  1
 30 31  1
M  END
> <Name>
Molecule1015

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1024

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
430.49409

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1017
  MOLSOFT 08121118112D

 38 41  0  0  0  0  0  0  0  0999 V2000
    2.6015    2.7002    0.0000 N   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6098   -3.0009    0.0000 N   0  0  0
    3.9150   -3.7418    0.0000 C   0  0  0
    3.9291   -5.2417    0.0000 C   0  0  0
    5.2351   -5.9795    0.0000 C   0  0  0
    6.5271   -5.2174    0.0000 C   0  0  0
    6.5131   -3.7175    0.0000 C   0  0  0
    5.2071   -2.9797    0.0000 C   0  0  0
    7.8057   -2.9549    0.0000 S   0  0  0
    7.7941   -1.7550    0.0000 O   0  0  0
    8.8390   -2.3447    0.0000 O   0  0  0
    9.1129   -3.6923    0.0000 C   0  0  0
   10.4056   -2.9298    0.0000 C   0  0  0
   11.7128   -3.6672    0.0000 O   0  0  0
   13.0054   -2.9046    0.0000 S   0  0  0
   14.0506   -3.4942    0.0000 O   0  0  0
   12.9938   -1.7047    0.0000 O   0  0  0
   14.0387   -2.2944    0.0000 O   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    5.1965    1.5005    0.0000 S   0  0  0
    6.2361    0.9011    0.0000 O   0  0  0
    5.1961    2.7005    0.0000 O   0  0  0
    6.2355    2.1010    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
 12 13  2
 12 14  1
  3 14  1
 14 15  2
 15 16  1
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
 21 23  1
 23 24  2
 23 25  2
 23 26  1
 26 27  1
 27 28  1
 28 29  1
 29 30  2
 29 31  2
 29 32  1
 15 33  1
 33 34  2
  2 34  1
 34 35  1
 35 36  2
 35 37  2
 35 38  1
M  END
> <Name>
Molecule1017

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1026

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
582.58011

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1018
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394   -0.5997    0.0000 N   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  3
M  END
> <Name>
Molecule1018

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1027

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
71.0779

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1020
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
    0.3835    4.2546    0.0000 O   0  0  0
    0.0504    3.1017    0.0000 C   0  0  3
   -1.3870    2.7235    0.0000 C   0  0  3
   -2.2146    3.5924    0.0000 O   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  2 16  1
 16 17  1
 12 17  1
 17 18  2
  5 18  1
  9 18  1
M  END
> <Name>
Molecule1020

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1029

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
236.26527

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1022
  MOLSOFT 08121118112D

 16 15  0  0  0  0  0  0  0  0999 V2000
    7.7999   -1.2000    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  3
    6.5000    0.7500    0.0000 C   0  0  3
    6.5000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Br  0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
    9.0999    1.9500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 O   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.0393    0.5997    0.0000 Br  0  0  0
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  1
  9 10  1
  2 11  1
 11 12  2
 11 13  1
 13 14  1
 14 15  1
 15 16  1
M  END
> <Name>
Molecule1022

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1031

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
363.98527

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1024
  MOLSOFT 08121118112D

 15 18  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 N   0  0  0
   -5.1962    3.0000    0.0000 C   0  0  0
   -5.1962    1.5000    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -1.2963   -2.2453    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  6 11  1
 11 12  2
  3 12  1
 13 12  1
 13 14  1
 15 14  1
 15  1  1
 13 15  1
M  END
> <Name>
Molecule1024

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1033

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.23253

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1027
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -4.4670   -2.1497    0.0000 F   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 N   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    2.7896   -2.1497    0.0000 F   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  6  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  5 16  1
 11 16  1
M  END
> <Name>
Molecule1027

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1036

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
215.19818

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1028
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
M  END
> <Name>
Molecule1028

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1037

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
100.11582

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1029
  MOLSOFT 08121118112D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.7889    0.0269    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.1812    2.6271    0.0000 C   0  0  0
    3.6500    2.9355    0.0000 N   0  0  0
    4.1182    4.3614    0.0000 O   0  0  0
    5.5870    4.6698    0.0000 C   0  0  0
    6.0553    6.0958    0.0000 C   0  0  0
    7.5228    6.4061    0.0000 C   0  0  0
    7.9879    7.8322    0.0000 C   0  0  0
    6.9854    8.9480    0.0000 C   0  0  0
    7.3574   10.0889    0.0000 Cl  0  0  0
    5.5178    8.6377    0.0000 C   0  0  0
    5.0528    7.2117    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.1295   -4.3524    0.0000 C   0  0  0
    5.5991   -4.6533    0.0000 C   0  0  0
    6.5944   -3.5310    0.0000 C   0  0  0
    6.1201   -2.1080    0.0000 C   0  0  0
    4.6506   -1.8071    0.0000 C   0  0  0
   -3.6217    1.4865    0.0000 N   0  3  0
   -4.6560    0.8780    0.0000 O   0  0  0
   -3.6319    2.6865    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
  3 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
 20 21  1
  2 21  1
 21 22  1
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 23 28  1
 17 29  1
 29 30  2
 29 31  1
M  CHG  2  29   1  31  -1
M  END
> <Name>
Molecule1029

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1038

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
433.8869

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1032
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.0393    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
M  END
> <Name>
Molecule1032

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1041

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
162.22826

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1036
  MOLSOFT 08121118112D

  6  6  0  0  0  0  0  0  0  0999 V2000
   -2.0667    1.5081    0.0000 C   0  0  0
   -2.0662    0.3081    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
   -0.7632   -1.6329    0.0000 C   0  0  0
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
  3  6  1
M  END
> <Name>
Molecule1036

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1045

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
86.13229

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1038
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.4418   -8.3431    0.0000 O   0  0  0
    5.0663   -7.2034    0.0000 C   0  0  0
    6.0655   -6.0846    0.0000 C   0  0  0
    5.5962   -4.6599    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -0.9991    2.7132    0.0000 Cl  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.3560   -1.3452    0.0000 Cl  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    3.1285   -5.4728    0.0000 C   0  0  0
    3.5978   -6.8975    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 12 14  2
 14 15  1
 15 16  1
 15 17  2
 17 18  1
  8 18  2
 11 18  1
  5 19  1
 19 20  2
  2 20  1
M  END
> <Name>
Molecule1038

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1047

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
323.19712

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1041
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Br  0  0  0
    2.3394    0.1503    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  2  4  1
M  END
> <Name>
Molecule1041

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1050

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
208.27964

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1042
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
    3.8911    1.5017    0.0000 N   0  3  0
    3.8894    2.7017    0.0000 O   0  0  0
    4.9314    0.9035    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
  8 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule1042

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1051

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.19466

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1043
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.5966   -2.7008    0.0000 C   0  0  0
    2.5991   -1.5008    0.0000 C   0  0  3
    3.2352   -0.2689    0.0000 C   0  0  0
    3.9838   -1.5688    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Br  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  2  4  1
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  2
  5 11  1
M  END
> <Name>
Molecule1043

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1052

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
213.07116

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1048
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
  5 13  1
 13 14  2
  2 14  1
M  END
> <Name>
Molecule1048

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1057

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
182.26096

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1049
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Br  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  2
  4 10  1
  2 11  1
 11 12  2
M  END
> <Name>
Molecule1049

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1058

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.07386

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1056
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0031   -3.0008    0.0000 N   0  3  0
    1.0432   -3.5993    0.0000 O   0  0  0
   -1.0351   -3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
  8  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule1056

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1065

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
151.16256

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1058
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 N   0  0  0
   -1.3039    3.7494    0.0000 O   0  0  0
   -1.3070    5.2502    0.0000 S   0  0  0
   -2.3471    5.8487    0.0000 O   0  0  0
   -0.2688    5.8520    0.0000 O   0  0  0
   -1.3089    6.4502    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  2
  7 10  1
  4 11  2
 11 12  1
 12 13  2
  2 13  1
 13 14  1
M  END
> <Name>
Molecule1058

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1067

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
218.2303

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1060
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.9397   -5.8525    0.0000 C   0  0  0
    3.9005   -5.2525    0.0000 C   0  0  0
    2.8614   -5.8528    0.0000 C   0  0  0
    3.8995   -3.7516    0.0000 C   0  0  0
    2.5997   -3.0012    0.0000 O   0  0  0
    2.5988   -1.5004    0.0000 S   0  0  0
    3.6383   -2.0999    0.0000 O   0  0  0
    3.6378   -0.9001    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  2
  6  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
  9 15  1
M  END
> <Name>
Molecule1060

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1069

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
228.30793

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1065
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Br  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
M  END
> <Name>
Molecule1065

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1074

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
215.91432

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1067
  MOLSOFT 08121118112D

  6  7  0  0  0  0  0  0  0  0999 V2000
   -2.4367    1.1052    0.0000 C   0  0  0
   -1.2774    1.4151    0.0000 C   0  0  0
   -0.2430    0.3807    0.0000 C   0  0  0
   -0.2430   -1.0045    0.0000 O   0  0  0
    1.1422   -1.0045    0.0000 C   0  0  0
    1.1422    0.3807    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  5  1
  5  6  1
  3  6  1
M  END
> <Name>
Molecule1067

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1076

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
86.08923

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
2

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1071
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.3560    1.3452    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  3
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.0907   -2.3426    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  1
  5 10  2
 10 11  1
  2 11  1
M  END
> <Name>
Molecule1071

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1080

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
150.21756

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1073
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.6003   -1.4978    0.0000 C   0  0  0
   -3.6387   -0.8963    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0031   -3.0008    0.0000 N   0  0  0
    1.0432   -3.5993    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  7 10  2
  3 10  1
 10 11  1
 11 12  2
M  END
> <Name>
Molecule1073

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1083

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
163.21632

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1075
  MOLSOFT 08121118112D

 17 20  0  0  0  0  0  0  0  0999 V2000
   -2.3841    3.4870    0.0000 C   0  0  0
   -2.8137    2.3666    0.0000 O   0  0  0
   -1.8700    1.2000    0.0000 C   0  0  0
   -2.4300   -0.2100    0.0000 C   0  0  0
   -1.4500   -1.4000    0.0000 C   0  0  0
    0.0900   -1.1500    0.0000 C   0  0  0
    1.0100   -2.3700    0.0000 C   0  0  3
    1.9800   -3.5800    0.0000 O   0  0  0
    2.5400   -2.1300    0.0000 C   0  0  3
    3.1000   -0.6700    0.0000 C   0  0  3
    4.6300   -0.4300    0.0000 C   0  0  0
    5.1800    0.9500    0.0000 C   0  0  0
    4.2100    2.1600    0.0000 C   0  0  0
    2.6800    1.9200    0.0000 C   0  0  0
    2.1200    0.5100    0.0000 C   0  0  3
    0.5700    0.2700    0.0000 C   0  0  0
   -0.3200    1.4400    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  7  6  1
  7  8  1
  9  8  1
  7  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 15 14  1
 10 15  1
 15 16  1
  6 16  1
 16 17  2
  3 17  1
M  END
> <Name>
Molecule1075

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1085

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
230.30222

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1078
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.0907   -2.3426    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -0.9991    2.7132    0.0000 N   0  0  0
   -2.3155    0.7475    0.0000 N   0  3  0
   -3.3560    1.3452    0.0000 O   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2  3
  6  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  1
  2 12  1
  5 12  2
M  CHG  1   8   1
M  END
> <Name>
Molecule1078

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1088

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
166.16062

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1080
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  3
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
M  END
> <Name>
Molecule1080

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1090

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
147.17386

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1083
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
M  END
> <Name>
Molecule1083

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1093

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
151.16256

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1086
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.7932   -5.6830    0.0000 C   0  0  0
    3.7569   -5.0780    0.0000 C   0  0  0
    3.7631   -3.5772    0.0000 O   0  0  0
    2.4670   -2.8205    0.0000 C   0  0  0
    1.4251   -3.4159    0.0000 O   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    0.0000   -2.5190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 N   0  0  0
    3.7372    0.8244    0.0000 N   0  0  0
    3.7372   -0.6045    0.0000 N   0  3  0
    4.7737   -1.2093    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
  7 16  1
 16 17  2
 17 18  1
 18 19  2
  6 19  1
 19 20  1
M  CHG  2  19   1  20  -1
M  END
> <Name>
Molecule1086

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1096

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
272.25937

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1091
  MOLSOFT 08121118112D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.8725   -5.8506    0.0000 C   0  0  0
    3.9097   -5.2471    0.0000 O   0  0  0
    3.9057   -3.7463    0.0000 C   0  0  0
    4.9435   -3.1438    0.0000 O   0  0  0
    2.6044   -2.9986    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    3.8999   -0.7469    0.0000 O   0  0  0
    3.9003    0.7539    0.0000 P   0  0  0
    2.8607    0.1546    0.0000 O   0  0  0
    2.6013    1.5056    0.0000 O   0  0  0
    2.6017    2.7056    0.0000 C   0  0  0
    5.2005    1.5035    0.0000 O   0  0  0
    6.2397    0.9035    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
    1.5666   -3.6010    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  1
  8 12  1
 12 13  1
  6 14  1
 14 15  2
 15 16  1
 16 17  1
 16 18  2
 18 19  1
 19 20  2
 14 20  1
 20 21  1
  5 22  1
M  END
> <Name>
Molecule1091

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1101

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
389.55284

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1093
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.1779   -3.7398    0.0000 C   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  3
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 O   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  3
   -1.4553   -2.0031    0.0000 O   0  0  0
    2.6375    0.8603    0.0000 C   0  0  0
    2.8853    2.0344    0.0000 O   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    1.4190   -6.2413    0.0000 C   0  0  0
    2.6325   -7.1230    0.0000 C   0  0  0
    3.8460   -6.2414    0.0000 C   0  0  0
    4.0779   -7.4188    0.0000 C   0  0  0
    4.7258   -5.4253    0.0000 C   0  0  0
    3.3825   -4.8148    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  8  7  1
  8  4  1
  8  9  1
  5 10  1
 10 11  2
  2 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  1
 15 17  1
 15 18  1
 12 18  1
M  END
> <Name>
Molecule1093

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1103

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
250.33338

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1096
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    9.2562   -0.5823    0.0000 N   0  0  0
    8.5716    0.4033    0.0000 C   0  0  0
    9.0832    1.4888    0.0000 N   0  0  0
    7.0761    0.2776    0.0000 C   0  0  0
    6.4347   -1.0784    0.0000 C   0  0  0
    4.9397   -1.2009    0.0000 C   0  0  0
    4.0896    0.0290    0.0000 C   0  0  0
    4.7275    1.3885    0.0000 C   0  0  0
    6.2225    1.5111    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 S   0  0  0
   -3.6187   -1.4919    0.0000 C   0  0  0
   -3.6251   -2.6919    0.0000 N   0  0  0
   -4.6549   -0.8867    0.0000 N   0  0  0
  1  2  2  3
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 10 18  1
 15 19  1
 19 20  2  3
 19 21  1
M  END
> <Name>
Molecule1096

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1106

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
294.37416

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1097
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
   11.5811   -0.4124    0.0000 C   0  0  0
   10.2240   -0.0038    0.0000 C   0  0  0
    9.1894   -0.9713    0.0000 C   0  0  0
    7.8343   -0.5591    0.0000 C   0  0  0
    7.5138    0.8206    0.0000 C   0  0  0
    8.5484    1.7881    0.0000 C   0  0  0
    9.9035    1.3758    0.0000 C   0  0  0
   11.9066   -1.7919    0.0000 C   0  0  0
   10.8753   -2.7630    0.0000 C   0  0  0
   11.2005   -4.1416    0.0000 C   0  0  0
   12.5571   -4.5493    0.0000 C   0  0  0
   13.5884   -3.5783    0.0000 C   0  0  0
   13.2631   -2.1997    0.0000 C   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  1  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
  1 15  1
 14 15  2
 14 16  2
M  CHG  2  14   1  16  -1
M  END
> <Name>
Molecule1097

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1107

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
209.24654

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1099
  MOLSOFT 08121118112D

 35 36  0  0  0  0  0  0  0  0999 V2000
   11.8017  -10.9825    0.0000 C   0  0  0
   11.4239   -9.8435    0.0000 C   0  0  0
    9.9542   -9.5395    0.0000 C   0  0  0
    9.4817   -8.1150    0.0000 C   0  0  0
    8.0120   -7.8110    0.0000 C   0  0  0
    7.5396   -6.3865    0.0000 C   0  0  0
    6.0699   -6.0824    0.0000 C   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.4530   -2.0330    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.1812    2.6271    0.0000 C   0  0  0
    1.3808    3.5211    0.0000 O   0  0  0
    3.6500    2.9355    0.0000 C   0  0  0
    4.1182    4.3614    0.0000 C   0  0  0
    5.5870    4.6698    0.0000 C   0  0  0
    6.0553    6.0958    0.0000 C   0  0  0
    7.5241    6.4042    0.0000 C   0  0  0
    7.9923    7.8301    0.0000 C   0  0  0
    9.4611    8.1385    0.0000 C   0  0  0
    9.9293    9.5644    0.0000 C   0  0  0
   11.1037    9.8110    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
   -3.6187   -1.4919    0.0000 N   0  3  0
   -3.6251   -2.6919    0.0000 O   0  0  0
   -4.6549   -0.8867    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  1
 16 17  2
 16 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  1
 23 24  1
 24 25  1
 25 26  1
 15 27  1
 27 28  2
 28 29  1
 29 30  2
 30 31  1
 31 32  2
 13 32  1
 27 32  1
 30 33  1
 33 34  2
 33 35  1
M  CHG  2  33   1  35  -1
M  END
> <Name>
Molecule1099

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1109

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
503.69713

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1102
  MOLSOFT 08121118112D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -7.5498    0.9273    0.0000 C   0  0  0
   -6.5065    1.5203    0.0000 C   0  0  3
   -5.2125    0.7617    0.0000 C   0  0  0
   -3.9086    1.5029    0.0000 N   0  0  0
   -3.8985    3.0029    0.0000 C   0  0  0
   -5.1925    3.7616    0.0000 C   0  0  0
   -6.4965    3.0203    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.8942   -1.4964    0.0000 C   0  0  0
    4.9326   -0.8949    0.0000 O   0  0  0
    3.8963   -2.6964    0.0000 O   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6486   -1.3517    0.0000 F   0  0  0
    1.2964    2.9980    0.0000 C   0  0  0
   -0.0039    3.7460    0.0000 C   0  0  0
   -0.0063    5.2460    0.0000 C   0  0  0
    1.2915    5.9981    0.0000 C   0  0  0
    1.2895    7.1981    0.0000 F   0  0  0
    2.5918    5.2503    0.0000 C   0  0  0
    2.5942    3.7503    0.0000 C   0  0  0
    3.6345    3.1520    0.0000 F   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  2  7  1
  4  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 14 16  1
 13 17  1
 17 18  2
 17 19  1
 10 19  2
 19 20  1
 20 21  2
  8 21  1
 21 22  1
 11 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 26 28  1
 28 29  2
 23 29  1
 29 30  1
M  END
> <Name>
Molecule1102

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1112

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
417.38112

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1103
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -2.1368   -3.4973    0.0000 F   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 N   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  6 15  1
 10 15  1
M  END
> <Name>
Molecule1103

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1113

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.20772

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1106
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  7  9  2
  2  9  1
  9 10  1
M  END
> <Name>
Molecule1106

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1116

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
136.19098

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1107
  MOLSOFT 08121118112D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -3.9492    0.8772    0.0000 N   0  0  0
   -4.9546    1.9903    0.0000 C   0  0  0
   -4.2067    3.2905    0.0000 N   0  0  0
   -2.7390    2.9810    0.0000 C   0  0  0
   -1.6193    3.9803    0.0000 C   0  0  0
   -0.1673    3.6256    0.0000 C   0  0  0
    0.8689    4.7101    0.0000 C   0  0  0
    0.4478    6.1498    0.0000 C   0  0  0
    1.4824    7.2371    0.0000 O   0  0  0
    1.1438    8.3883    0.0000 C   0  0  0
   -1.0096    6.5049    0.0000 C   0  0  0
   -2.0458    5.4204    0.0000 C   0  0  0
   -6.4469    1.8311    0.0000 C   0  0  0
   -7.2337    3.1102    0.0000 C   0  0  0
   -8.7329    3.0637    0.0000 C   0  0  0
   -9.4423    1.7421    0.0000 C   0  0  0
  -10.6418    1.7049    0.0000 C   0  0  0
   -8.6524    0.4669    0.0000 C   0  0  0
   -7.1532    0.5134    0.0000 C   0  0  0
   -6.5209   -0.5066    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  1
  9 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  1
 17 20  1
 20 21  2
 14 21  1
 11 22  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 25 27  1
 27 28  2
 22 28  1
 28 29  1
M  END
> <Name>
Molecule1107

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1117

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
384.47025

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1113
  MOLSOFT 08121118112D

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 P   0  0  0
    3.9000    1.9500    0.0000 S   0  0  0
    2.5761    1.5169    0.0000 O   0  0  0
    2.5773    3.0177    0.0000 C   0  0  0
    1.5389    3.6192    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 S   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 S   0  0  0
    9.0999    0.7500    0.0000 P   0  0  0
    9.0999    1.9500    0.0000 S   0  0  0
   10.3999    0.0000    0.0000 O   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.7393    0.1503    0.0000 C   0  0  0
    7.7760    1.5169    0.0000 O   0  0  0
    7.7772    3.0177    0.0000 C   0  0  0
    6.7389    3.6192    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  4  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  1
 15 16  1
 12 17  1
 17 18  1
 18 19  1
M  END
> <Name>
Molecule1113

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1123

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
384.4761

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1114
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
M  END
> <Name>
Molecule1114

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1124

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
193.12457

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1115
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.7871   -2.9230    0.0000 C   0  0  0
    7.7467   -2.3249    0.0000 C   0  0  0
    6.4479   -3.0769    0.0000 O   0  0  0
    5.1469   -2.3288    0.0000 C   0  0  3
    3.8307   -3.0713    0.0000 C   0  0  0
    2.5144   -2.3288    0.0000 C   0  0  3
    1.3669   -3.2907    0.0000 C   0  0  3
    1.6379   -4.4597    0.0000 C   0  0  0
    0.0000   -2.9532    0.0000 C   0  0  0
   -0.7088   -1.6031    0.0000 C   0  0  3
   -2.2275   -1.3838    0.0000 O   0  0  0
   -2.4638    0.0675    0.0000 C   0  0  0
   -3.5457    0.5865    0.0000 O   0  0  0
   -1.1813    0.7931    0.0000 C   0  0  0
   -1.0555    1.9865    0.0000 C   0  0  0
    0.0000   -0.2531    0.0000 C   0  0  3
    1.3669    0.0675    0.0000 C   0  0  0
    2.5144   -0.8438    0.0000 C   0  0  3
    2.5750    0.3547    0.0000 C   0  0  0
    3.8307    0.0000    0.0000 C   0  0  3
    3.8338    1.4990    0.0000 O   0  0  0
    5.1346    2.2475    0.0000 C   0  0  0
    5.1371    3.4475    0.0000 C   0  0  0
    5.1469   -0.8438    0.0000 O   0  0  0
  1  2  1
  2  3  1
  4  3  1
  4  5  1
  6  5  1
  6  7  1
  7  8  1
  7  9  1
 10  9  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  2
 16 14  1
 10 16  1
 16 17  1
 18 17  1
  6 18  1
 18 19  1
 18 20  1
 20 21  1
 21 22  1
 22 23  1
 20 24  1
  4 24  1
M  END
> <Name>
Molecule1115

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1125

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
338.4385

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1116
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
M  END
> <Name>
Molecule1116

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1126

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
62.06784

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1117
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  2
 10 11  1
  5 11  1
 11 12  2
  2 12  1
M  END
> <Name>
Molecule1117

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1127

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
156.22367

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1119
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.9000    1.9500    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    2.6000    0.0000    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 P   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    0.2609    1.3502    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 F   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 C   0  0  0
    6.2391   -0.6002    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  4  7  1
  2  8  1
  8  9  1
  8 10  1
  8 11  1
M  END
> <Name>
Molecule1119

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1129

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
182.1729

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1121
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
    2.5021    2.7314    0.0000 O   0  0  0
    1.4657    2.1266    0.0000 C   0  0  0
    0.1437    2.8738    0.0000 C   0  0  0
   -1.0921    2.1266    0.0000 C   0  0  0
   -1.0921    0.6322    0.0000 C   0  0  0
   -2.4140    0.0000    0.0000 C   0  0  0
   -3.7072    0.6322    0.0000 C   0  0  0
   -5.0292    0.0000    0.0000 C   0  0  0
   -5.0292   -1.5806    0.0000 C   0  0  0
   -3.7072   -2.3278    0.0000 C   0  0  0
   -2.4140   -1.5806    0.0000 C   0  0  0
   -1.0921   -2.3278    0.0000 C   0  0  0
   -1.0744   -3.5277    0.0000 O   0  0  0
    0.1437   -1.5806    0.0000 C   0  0  0
    1.4657   -2.3278    0.0000 C   0  0  0
    2.8164   -1.5806    0.0000 C   0  0  0
    2.7876    0.0000    0.0000 C   0  0  0
    1.4657    0.6322    0.0000 C   0  0  0
    0.1437    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
  2 18  1
 18 19  2
  5 19  1
 14 19  1
M  END
> <Name>
Molecule1121

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1131

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
246.2601

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1122
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.9693   -9.1552    0.0000 O   0  5  0
    2.5958   -8.0148    0.0000 N   0  3  0
    1.4214   -7.7684    0.0000 O   0  0  0
    3.5978   -6.8975    0.0000 C   0  0  0
    5.0663   -7.2034    0.0000 C   0  0  0
    6.0655   -6.0846    0.0000 C   0  0  0
    5.5962   -4.6599    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    3.1285   -5.4728    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 11 19  2
 14 19  1
  8 20  2
  4 20  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1122

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1132

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
283.30516

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1123
  MOLSOFT 08121118112D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.1541   -0.9053    0.0000 C   0  0  0
    5.1933   -1.5053    0.0000 C   0  0  0
    6.2324   -0.9050    0.0000 O   0  0  0
    5.1929   -3.0062    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    2.8509   -5.8560    0.0000 O   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    5.1895   -7.5109    0.0000 C   0  0  0
    6.4885   -8.2610    0.0000 C   0  0  0
    7.7875   -7.5110    0.0000 C   0  0  0
    7.7876   -6.0110    0.0000 C   0  0  0
    6.4885   -5.2610    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 11 19  1
 19 20  2
  8 20  1
  5 21  1
 21 22  2
 21 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 23 28  1
M  END
> <Name>
Molecule1123

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1133

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
377.38996

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1124
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 F   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 F   0  0  0
    0.2609    1.3502    0.0000 F   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 F   0  0  0
    3.6391   -0.6002    0.0000 F   0  0  0
    3.6394    0.5997    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  5  7  1
  5  8  1
M  END
> <Name>
Molecule1124

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1134

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
154.46641

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1126
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2900    0.0000 O   0  0  0
    0.0000    1.0900    0.0000 C   0  0  0
    1.2400    0.1800    0.0000 C   0  0  0
    0.7500   -1.2600    0.0000 C   0  0  0
    1.8000   -2.4100    0.0000 C   0  0  0
    3.3100   -2.0900    0.0000 C   0  0  0
    3.7900   -0.6100    0.0000 C   0  0  0
    5.3000   -0.2800    0.0000 C   0  0  0
    5.7900    1.1400    0.0000 C   0  0  0
    4.7400    2.2900    0.0000 C   0  0  0
    3.2300    1.9800    0.0000 C   0  0  0
    2.7500    0.5000    0.0000 C   0  0  0
   -0.7500   -1.2600    0.0000 C   0  0  0
   -1.8000   -2.4100    0.0000 C   0  0  0
   -3.3100   -2.0900    0.0000 C   0  0  0
   -3.7900   -0.6100    0.0000 C   0  0  0
   -5.3000   -0.2800    0.0000 C   0  0  0
   -5.7900    1.1400    0.0000 C   0  0  0
   -4.7400    2.2900    0.0000 C   0  0  0
   -3.2300    1.9800    0.0000 C   0  0  0
   -2.7500    0.5000    0.0000 C   0  0  0
   -1.2400    0.1800    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  3 12  1
  7 12  1
  4 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 16 21  1
 21 22  2
  2 22  1
 13 22  1
M  END
> <Name>
Molecule1126

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1136

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
280.31938

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1132
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  1
  7  9  2
  2  9  1
  9 10  1
M  END
> <Name>
Molecule1132

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1142

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.44642

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1133
  MOLSOFT 08121118112D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -7.2164    1.8616    0.0000 O   0  0  0
   -8.2034    1.1790    0.0000 S   0  0  0
   -9.2879    1.6929    0.0000 O   0  0  0
   -8.3008    2.3751    0.0000 O   0  0  0
   -8.0809   -0.3168    0.0000 O   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
  9 22  1
 22 23  2
  6 23  1
 21 24  1
 11 24  1
 24 25  2
 14 25  1
 18 25  1
M  END
> <Name>
Molecule1133

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1143

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
348.37187

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1135
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 S   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  1
  5  7  2
  7  8  1
  7  9  1
  9 10  1
  9 11  2
  2 11  1
 11 12  1
M  END
> <Name>
Molecule1135

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1145

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
282.40214

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1139
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    6.2384   -0.9019    0.0000 C   0  0  0
    5.1988   -1.5012    0.0000 C   0  0  0
    5.1984   -2.7012    0.0000 C   0  0  0
    6.2377   -2.1017    0.0000 C   0  0  0
    3.8990   -0.7508    0.0000 C   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    2.5984   -2.7004    0.0000 C   0  0  0
    3.6377   -2.1009    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  1
  6  8  1
  6  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
  9 15  1
M  END
> <Name>
Molecule1139

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1149

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
206.32388

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1146
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -7.5313    3.1589    0.0000 C   0  0  0
   -6.4910    3.7571    0.0000 C   0  0  0
   -6.4893    4.9571    0.0000 O   0  0  0
   -5.1928    3.0040    0.0000 O   0  0  0
   -5.1950    1.5032    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -4.9360   -1.3500    0.0000 O   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -2.5978    2.7002    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 18 19  1
 19 20  2
 19 21  1
 10 21  1
 21 22  2
  6 22  1
 22 23  1
M  END
> <Name>
Molecule1146

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1156

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
312.27357

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1147
  MOLSOFT 08121118112D

 36 40  0  0  0  0  0  0  0  0999 V2000
   -2.6173    7.2072    0.0000 C   0  0  0
   -2.6114    6.0072    0.0000 C   0  0  0
   -3.9070    5.2496    0.0000 C   0  0  0
   -5.2086    5.9951    0.0000 C   0  0  0
   -6.5051    5.2406    0.0000 C   0  0  0
   -6.4999    3.7406    0.0000 C   0  0  0
   -5.1983    2.9951    0.0000 C   0  0  0
   -3.9017    3.7496    0.0000 C   0  0  0
   -2.6009    3.0010    0.0000 N   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.6009   -3.0010    0.0000 N   0  0  0
   -3.9017   -3.7496    0.0000 C   0  0  0
   -5.1983   -2.9951    0.0000 C   0  0  0
   -6.4999   -3.7406    0.0000 C   0  0  0
   -6.5051   -5.2406    0.0000 C   0  0  0
   -5.2086   -5.9951    0.0000 C   0  0  0
   -3.9070   -5.2496    0.0000 C   0  0  0
   -2.6114   -6.0072    0.0000 C   0  0  0
   -2.6173   -7.2072    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    2.6015    2.7002    0.0000 O   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
 20 21  1
 21 22  1
 13 23  1
 23 24  1
 24 25  2
 24 26  1
 26 27  2
 27 28  1
 27 29  1
 29 30  2
 30 31  1
 31 32  1
 31 33  2
 26 33  1
 33 34  1
 34 35  2
 34 36  1
 10 36  1
 23 36  2
M  END
> <Name>
Molecule1147

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1157

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
478.53843

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1148
  MOLSOFT 08121118112D

 15 18  0  0  0  0  0  0  0  0999 V2000
   -2.4300   -0.2100    0.0000 C   0  0  0
   -1.8700    1.2000    0.0000 C   0  0  0
   -0.3200    1.4400    0.0000 C   0  0  0
    0.5700    0.2700    0.0000 C   0  0  3
    0.0900   -1.1500    0.0000 C   0  0  3
   -1.4500   -1.4000    0.0000 C   0  0  0
    1.0100   -2.3700    0.0000 C   0  0  3
    1.9800   -3.5800    0.0000 O   0  0  0
    2.5400   -2.1300    0.0000 C   0  0  3
    3.1000   -0.6700    0.0000 C   0  0  0
    4.6300   -0.4300    0.0000 C   0  0  0
    5.1800    0.9500    0.0000 C   0  0  0
    4.2100    2.1600    0.0000 C   0  0  0
    2.6800    1.9200    0.0000 C   0  0  0
    2.1200    0.5100    0.0000 C   0  0  0
  1  2  1
  2  3  1
  4  3  1
  4  5  1
  5  6  1
  1  6  1
  5  7  1
  7  8  1
  9  8  1
  7  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  4 15  1
 10 15  1
M  END
> <Name>
Molecule1148

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1158

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
200.27624

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1150
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -4.7428    1.4191    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    2.4694   -2.5190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    2.4694    2.7388    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  2
 11 12  1
 12 13  1
 12 14  2
  7 14  1
 14 15  1
  5 15  1
 15 16  2
  2 16  1
M  END
> <Name>
Molecule1150

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1160

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
209.28629

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1162
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    1.4975   -3.0485    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    5.1349    0.5249    0.0000 O   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  3
   -3.7316    2.3699    0.0000 O   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  3
   -6.0764    0.9629    0.0000 O   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
  4 10  1
 10 11  1
 11 12  2
 12 13  1
 14 13  1
 14 15  1
 14 16  1
 16 17  1
 16 18  1
 18 19  2
 19 20  1
 13 20  2
 20 21  1
 21 22  2
  2 22  1
 11 22  1
M  END
> <Name>
Molecule1162

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1172

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
292.32853

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1166
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    9.1824   -9.3110    0.0000 C   0  0  0
    7.8643   -9.6037    0.0000 C   0  0  3
    8.2701   -8.3158    0.0000 N   0  0  0
    6.7233   -8.3587    0.0000 C   0  0  0
    7.2300   -6.7478    0.0000 N   0  0  0
    6.0891   -5.5028    0.0000 N   0  3  0
    5.1768   -4.5074    0.0000 N   0  5  0
    7.3576  -11.2146    0.0000 C   0  0  0
    8.2699  -12.2100    0.0000 O   0  0  0
    6.0395  -11.5074    0.0000 O   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  6  7  2
  2  8  1
  8  9  2
  8 10  1
M  CHG  2   6   1   7  -1
M  END
> <Name>
Molecule1166

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1176

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
144.13191

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1170
  MOLSOFT 08121118112D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -4.9449    5.8489    0.0000 O   0  0  0
   -3.9048    5.2504    0.0000 C   0  0  0
   -3.9017    3.7496    0.0000 C   0  0  0
   -2.6009    3.0010    0.0000 N   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.6009   -3.0010    0.0000 N   0  0  0
   -3.9017   -3.7496    0.0000 C   0  0  0
   -3.9048   -5.2504    0.0000 C   0  0  0
   -4.9449   -5.8489    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    2.6015    2.7002    0.0000 O   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  1
  8 13  1
 13 14  1
 14 15  2
 14 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  2
 20 21  1
 21 22  1
 21 23  2
 16 23  1
 23 24  1
 24 25  2
 24 26  1
  5 26  1
 13 26  2
M  END
> <Name>
Molecule1170

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1180

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
358.34531

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1174
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Br  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Br  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Br  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Br  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0031   -3.0008    0.0000 C   0  0  0
    1.0432   -3.5993    0.0000 O   0  0  0
   -1.0351   -3.6026    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  7  9  2
  9 10  1
  9 11  1
 11 12  1
 11 13  2
  4 13  1
 13 14  1
 14 15  2
 14 16  1
M  END
> <Name>
Molecule1174

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1184

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
481.71507

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1175
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.2489    3.5938    0.0000 O   0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 O   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -3.8775    6.0115    0.0000 C   0  0  0
   -3.8739    7.5115    0.0000 C   0  0  0
   -5.1711    8.2648    0.0000 C   0  0  0
   -6.4720    7.5180    0.0000 C   0  0  0
   -6.4757    6.0180    0.0000 C   0  0  0
   -5.1785    5.2648    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  2 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 11 20  1
 15 20  1
M  END
> <Name>
Molecule1175

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1185

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
263.29062

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1178
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    5.2024   -2.6932    0.0000 N   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  3
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    7.5395   -1.3388    0.0000 O   0  0  0
    6.4969    0.4591    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
  2 13  1
 13 14  2
 13 15  1
M  END
> <Name>
Molecule1178

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1188

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
208.21388

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1179
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  0  0
   -2.5951   -3.0039    0.0000 S   0  0  0
   -1.5548   -3.6021    0.0000 O   0  0  0
   -1.5568   -2.4023    0.0000 O   0  0  0
   -3.8933   -3.7570    0.0000 C   0  0  0
   -3.8902   -5.2570    0.0000 C   0  0  0
   -5.1877   -6.0097    0.0000 C   0  0  0
   -6.4883   -5.2624    0.0000 C   0  0  0
   -7.5263   -5.8645    0.0000 N   0  0  0
   -6.4914   -3.7624    0.0000 C   0  0  0
   -5.1939   -3.0097    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
  9 11  2
  9 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  2
 12 18  1
  7 19  2
  2 19  1
M  END
> <Name>
Molecule1179

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
1

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1189

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
278.33016

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1183
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 Cl  0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 O   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 O   0  0  0
    2.6375    0.8603    0.0000 C   0  0  0
    2.8853    2.0344    0.0000 Br  0  0  0
    3.5307    0.0589    0.0000 Br  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  2  6  1
  6  7  2
  3  8  1
  8  9  1
  8 10  1
M  END
> <Name>
Molecule1183

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1193

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
290.33711

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
5

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1186
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
M  END
> <Name>
Molecule1186

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1196

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
129.24315

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1187
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
    5.2030   -1.5008    0.0000 N   0  0  0
    6.2431   -2.0994    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  1
  6 10  1
 10 11  2
M  END
> <Name>
Molecule1187

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1197

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
162.14389

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1188
  MOLSOFT 08121118112D

 27 28  0  0  0  0  0  0  0  0999 V2000
    7.5395   -1.3388    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0
   -1.3092    5.2494    0.0000 C   0  0  0
   -2.6108    5.9949    0.0000 C   0  0  0
   -3.9073    5.2404    0.0000 C   0  0  0
   -4.9486    5.8368    0.0000 N   0  0  0
   -3.9021    3.7404    0.0000 C   0  0  0
   -2.6005    2.9949    0.0000 C   0  0  0
   -5.1977    2.9828    0.0000 C   0  0  0
   -6.2400    3.5774    0.0000 O   0  0  0
   -5.1903    1.4820    0.0000 O   0  0  0
   -6.4859    0.7245    0.0000 C   0  0  0
   -6.4786   -0.7764    0.0000 C   0  0  0
   -7.5145   -1.3821    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 11 17  1
 16 18  1
 18 19  2
 18 20  1
 20 21  1
 21 22  1
 22 23  1
  9 24  2
 24 25  1
 25 26  2
  7 26  1
 26 27  1
M  END
> <Name>
Molecule1188

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1198

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
370.44213

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1189
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
M  END
> <Name>
Molecule1189

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1199

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
144.16992

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1191
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -7.7854    7.2110    0.0000 C   0  0  0
   -7.7871    6.0110    0.0000 N   0  0  0
   -8.8274    5.4128    0.0000 C   0  0  0
   -6.4889    5.2579    0.0000 C   0  0  0
   -6.4910    3.7571    0.0000 C   0  0  0
   -5.1928    3.0040    0.0000 N   0  0  0
   -5.1950    1.5032    0.0000 C   0  0  0
   -6.2352    0.9050    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 13 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 15 20  1
 20 21  2
 21 22  1
 12 22  1
 22 23  2
  9 23  1
M  END
> <Name>
Molecule1191

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1201

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
308.37759

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1193
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.0839   -0.6990    0.0000 C   0  0  0
    3.7416   -1.6386    0.0000 N   0  0  0
    4.5130   -2.5579    0.0000 C   0  0  0
    2.2638   -1.8997    0.0000 C   0  0  0
    2.7886   -0.4626    0.0000 N   0  0  0
    3.7735   -0.2894    0.0000 C   0  0  0
    2.1464    0.3040    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    1.7513   -3.3103    0.0000 C   0  0  0
    2.7163   -4.4588    0.0000 C   0  0  0
    2.2041   -5.8687    0.0000 C   0  0  0
    0.7271   -6.1301    0.0000 C   0  0  0
   -0.2378   -4.9816    0.0000 C   0  0  0
    0.2743   -3.5717    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  5  7  1
  4  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
  4 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
M  END
> <Name>
Molecule1193

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1203

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
254.36998

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1204
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 S   0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0
   -3.6383    2.0999    0.0000 O   0  0  0
   -2.5998    3.0012    0.0000 N   0  0  0
   -3.8995    3.7516    0.0000 C   0  0  0
   -3.9027    5.2517    0.0000 C   0  0  0
   -5.2032    5.9990    0.0000 C   0  0  0
   -6.5007    5.2464    0.0000 C   0  0  0
   -6.4977    3.7464    0.0000 C   0  0  0
   -5.1971    2.9990    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  8 10  2
  8 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
M  END
> <Name>
Molecule1204

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
1

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1214

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
249.28893

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1209
  MOLSOFT 08121118112D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.9299    9.1484    0.0000 C   0  0  0
    5.8920    8.5461    0.0000 C   0  0  0
    5.8945    7.0453    0.0000 C   0  0  3
    4.5964    6.2919    0.0000 C   0  0  0
    4.5988    4.7911    0.0000 C   0  0  0
    3.3007    4.0378    0.0000 C   0  0  3
    2.2604    4.6358    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    0.8030   -0.3650    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  3
   -5.2209   -2.4390    0.0000 O   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3
   -1.6930    0.8167    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    2.0413    2.9885    0.0000 C   0  0  0
    7.1941    6.2947    0.0000 C   0  0  0
    7.1947    5.0947    0.0000 C   0  0  0
    8.2332    6.8949    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  8  9  1
  9 10  1
 11 10  1
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 17 16  1
 17 18  1
 17 19  1
 19 20  1
 21 20  1
 21 15  1
 21 22  1
 21 23  1
 12 23  1
 23 24  1
 24 25  1
 26 25  1
  8 26  1
 11 26  1
 26 27  1
  3 28  1
 28 29  1
 28 30  1
M  END
> <Name>
Molecule1209

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1219

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
414.70669

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
3

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1211
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -1.9001   -2.9460    0.0000 C   0  0  0
   -1.6754   -1.7673    0.0000 C   0  0  3
    0.0000   -1.3541    0.0000 C   0  0  0
    0.3672    0.0000    0.0000 C   0  0  0
    1.8653    0.1459    0.0000 C   0  0  0
    2.5636   -0.8300    0.0000 O   0  0  0
   -0.3213    1.2853    0.0000 C   0  0  0
   -1.7902    1.5836    0.0000 C   0  0  0
   -2.9378    0.5738    0.0000 C   0  0  3
   -4.3608    0.9869    0.0000 C   0  0  0
   -5.1640   -0.2295    0.0000 C   0  0  0
   -5.7216   -1.2921    0.0000 C   0  0  0
   -5.7715    0.8054    0.0000 C   0  0  0
   -4.2919   -1.4230    0.0000 C   0  0  0
   -2.8689   -0.9181    0.0000 C   0  0  3
    0.5845    2.4849    0.0000 C   0  0  0
    0.1175    3.5904    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  4  7  1
  7  8  2
  9  8  1
  9 10  1
 10 11  1
 11 12  1
 11 13  1
 11 14  1
 15 14  1
  2 15  1
  9 15  1
  7 16  1
 16 17  2
M  END
> <Name>
Molecule1211

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1221

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
232.3181

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
2

> <aldehyde_Count>
2

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1212
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.7766    2.9348    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
    2.1588   -3.6463    0.0000 N   0  3  0
    1.4116   -4.5853    0.0000 O   0  0  0
    3.3455   -3.8242    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 13 18  1
 18 19  2
  2 19  1
 10 19  1
 12 20  1
 20 21  2
 20 22  1
M  CHG  2  20   1  22  -1
M  END
> <Name>
Molecule1212

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1222

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
287.31201

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1213
  MOLSOFT 08121118112D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -3.1092   -4.6420    0.0000 C   0  0  0
   -2.9315   -5.8288    0.0000 O   0  0  0
   -1.5353   -6.3793    0.0000 C   0  0  0
   -1.3110   -7.8625    0.0000 C   0  0  0
    0.0856   -8.4098    0.0000 C   0  0  0
    1.2579   -7.4740    0.0000 C   0  0  0
    1.0337   -5.9908    0.0000 C   0  0  0
    2.2047   -5.0521    0.0000 C   0  0  0
    1.9800   -3.5800    0.0000 N   0  0  0
    2.5400   -2.1300    0.0000 C   0  0  3
    1.0100   -2.3700    0.0000 C   0  0  3
    0.0900   -1.1500    0.0000 C   0  0  0
   -1.4500   -1.4000    0.0000 C   0  0  0
   -2.4300   -0.2100    0.0000 C   0  0  0
   -1.8700    1.2000    0.0000 C   0  0  0
   -0.3200    1.4400    0.0000 C   0  0  0
    0.5700    0.2700    0.0000 C   0  0  0
    2.1200    0.5100    0.0000 C   0  0  0
    2.6800    1.9200    0.0000 C   0  0  0
    4.2100    2.1600    0.0000 C   0  0  0
    5.1800    0.9500    0.0000 C   0  0  0
    4.6300   -0.4300    0.0000 C   0  0  0
    3.1000   -0.6700    0.0000 C   0  0  0
   -0.3630   -5.4435    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
 10  9  1
 10 11  1
 11  9  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 10 23  1
 18 23  1
  7 24  2
  3 24  1
M  END
> <Name>
Molecule1213

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1223

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
313.39236

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1214
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6384   -0.9011    0.0000 C   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    2.5984   -2.7004    0.0000 C   0  0  0
    3.6377   -2.1009    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
   -2.5988   -1.5004    0.0000 C   0  0  0
   -3.6384   -0.9011    0.0000 C   0  0  0
   -2.5984   -2.7004    0.0000 C   0  0  0
   -3.6377   -2.1009    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
  9 12  1
 12 13  1
 12 14  1
 12 15  1
M  END
> <Name>
Molecule1214

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1224

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
206.32387

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1215
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.9660    0.1648    0.0000 C   0  0  0
    3.1510   -0.7161    0.0000 O   0  0  0
    1.6852   -0.3846    0.0000 C   0  0  0
    1.3514    1.0778    0.0000 C   0  0  0
    0.0000    1.7286    0.0000 C   0  0  0
   -1.3515    1.0777    0.0000 C   0  0  0
   -1.6852   -0.3847    0.0000 C   0  0  0
   -0.7500   -1.5574    0.0000 C   0  0  0
    0.7500   -1.5574    0.0000 C   0  0  0
    1.2707   -2.6386    0.0000 O   0  0  0
   -2.5283    2.0123    0.0000 N   0  3  0
   -3.6447    1.5723    0.0000 O   0  0  0
   -2.3515    3.1992    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  3  9  1
  9 10  2
  6 11  1
 11 12  2
 11 13  1
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule1215

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1225

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
181.14548

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1216
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
    5.0501   -0.8419    0.0000 C   0  0  0
    4.0197   -1.4569    0.0000 C   0  0  3
    3.2676   -2.7548    0.0000 O   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  3
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  4  3  1
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
M  END
> <Name>
Molecule1216

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1226

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
134.1751

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1218
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  8 11  1
 11 12  2
 11 13  1
M  END
> <Name>
Molecule1218

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1228

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
176.25484

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1222
  MOLSOFT 08121118112D

 34 37  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    4.9372   -1.3609    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
   -6.5002    3.7446    0.0000 C   0  0  0
   -6.5050    5.2446    0.0000 C   0  0  0
   -7.8065    5.9905    0.0000 C   0  0  0
   -9.1031    5.2364    0.0000 C   0  0  0
   -9.0983    3.7364    0.0000 C   0  0  0
   -7.7969    2.9905    0.0000 C   0  0  0
  -10.4052    5.9826    0.0000 C   0  0  0
  -10.4124    7.4827    0.0000 C   0  0  0
  -11.7150    8.2265    0.0000 C   0  0  0
  -13.0105    7.4703    0.0000 C   0  0  0
  -13.0033    5.9703    0.0000 C   0  0  0
  -11.7007    5.2265    0.0000 C   0  0  0
  -14.3153    8.2118    0.0000 N   0  0  0
  -15.6104    7.4534    0.0000 C   0  0  0
  -16.6537    8.0463    0.0000 C   0  0  0
  -14.3282    9.7126    0.0000 C   0  0  0
  -15.3721   10.3043    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  9 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 15 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
 21 24  1
 24 25  2
 25 26  1
 26 27  2
 27 28  1
 28 29  2
 24 29  1
 27 30  1
 30 31  1
 31 32  1
 30 33  1
 33 34  1
M  END
> <Name>
Molecule1222

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
2

> <ArN_CH2_2min_Count>
2

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1232

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
448.64163

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1224
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -6.2308    3.6061    0.0000 C   0  0  0
   -5.1928    3.0040    0.0000 O   0  0  0
   -5.1950    1.5032    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -4.9360   -1.3500    0.0000 O   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -2.5978    2.7002    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
 17 18  2
 17 19  1
  8 19  1
 19 20  2
  4 20  1
 20 21  1
M  END
> <Name>
Molecule1224

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1234

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
284.26348

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1225
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -4.4571    0.6166    0.0000 N   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 N   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
  5 14  1
 14 15  2
  2 15  1
M  END
> <Name>
Molecule1225

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1235

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.23189

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1229
  MOLSOFT 08121118112D

 25 30  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    1.2963    2.2453    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -5.1962    1.5000    0.0000 C   0  0  0
   -5.1962    3.0000    0.0000 C   0  0  0
   -6.4952    3.7500    0.0000 C   0  0  0
   -7.7943    2.9999    0.0000 C   0  0  0
   -7.7943    1.4999    0.0000 C   0  0  0
   -6.4952    0.7500    0.0000 C   0  0  0
   -6.4952   -0.7500    0.0000 C   0  0  0
   -7.7942   -1.5001    0.0000 C   0  0  0
   -7.7942   -3.0001    0.0000 C   0  0  0
   -6.4952   -3.7500    0.0000 C   0  0  0
   -5.1961   -3.0000    0.0000 C   0  0  0
   -5.1961   -1.5000    0.0000 C   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 15 20  1
 20 21  2
  8 21  1
 21 22  1
 22 23  2
  6 23  1
 24 23  1
  2 24  1
 24 25  1
M  END
> <Name>
Molecule1229

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1239

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
328.36064

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
3

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1232
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
   10.1394   -1.3343    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    9.0969    0.4636    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 O   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    5.2024   -2.6932    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 12 14  2
 14 15  1
 14 16  1
 16 17  2
 10 17  1
 17 18  1
M  END
> <Name>
Molecule1232

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1243

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
311.58882

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1235
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 P   0  0  0
    1.5548   -3.6021    0.0000 S   0  0  0
    2.5903   -4.5339    0.0000 O   0  0  0
    1.5495   -5.1312    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 S   0  0  0
   -2.5956    2.7031    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  3  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 11 14  1
 14 15  1
 14 16  2
  8 16  1
M  END
> <Name>
Molecule1235

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1246

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
278.32806

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1239
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  3
   -0.8205   -1.5498    0.0000 C   0  0  3
   -2.1332   -2.2973    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
  1  2  1
  2  3  1
  4  3  1
  4  5  1
  5  6  1
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  4 14  1
  9 14  1
M  END
> <Name>
Molecule1239

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1250

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
184.27684

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1242
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
M  END
> <Name>
Molecule1242

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1253

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
132.11461

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1243
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0
   -1.3064    4.9494    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  5  9  2
  9 10  1
 10 11  2
  3 11  1
 11 12  1
M  END
> <Name>
Molecule1243

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1254

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.20107

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1251
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    7.7999   -1.2000    0.0000 N   0  0  0
    7.7999    0.0000    0.0000 C   0  0  3
    6.5000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 S   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Cl  0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 O   0  0  0
    9.0999    1.9500    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  2  9  1
  9 10  2
  9 11  1
M  END
> <Name>
Molecule1251

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1262

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
195.6671

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1253
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -1.0666   -3.0480    0.0000 Br  0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 10 19  1
 14 19  1
M  END
> <Name>
Molecule1253

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1264

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
307.18394

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1256
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  3  8  1
M  END
> <Name>
Molecule1256

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1267

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
112.12982

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1257
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6384   -0.9011    0.0000 C   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    2.5984   -2.7004    0.0000 C   0  0  0
    3.6377   -2.1009    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    0.0000    3.0008    0.0000 C   0  0  0
    1.2978    3.7529    0.0000 C   0  0  0
    1.2954    5.2529    0.0000 C   0  0  0
   -0.0048    6.0009    0.0000 C   0  0  0
   -1.3026    5.2488    0.0000 C   0  0  0
   -1.3002    3.7488    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
 11 12  2
  7 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
M  END
> <Name>
Molecule1257

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1268

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
239.31228

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1258
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988   -1.5004    0.0000 C   0  0  0
   -3.8985   -2.2508    0.0000 N   0  0  0
   -4.9381   -1.6515    0.0000 O   0  0  0
    0.0000    3.0008    0.0000 C   0  0  0
    0.0000    4.5017    0.0000 N   0  0  0
    1.0388    5.1023    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  6  8  1
  8  9  3
  9 10  2
  4 11  1
 11 12  3
 12 13  2
M  END
> <Name>
Molecule1258

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1269

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
174.15614

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1259
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    5.1390    3.2119    0.0000 O   0  0  0
    4.0947    2.6206    0.0000 C   0  0  3
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  3
    5.1349    0.5249    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
 17 18  2
  5 18  1
  9 18  1
 19  6  1
  2 19  1
 19 20  1
M  END
> <Name>
Molecule1259

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1270

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
262.30256

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1261
  MOLSOFT 08121118112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    7.7999   -1.2000    0.0000 N   0  0  0
    7.7999    0.0000    0.0000 C   0  0  3
    6.5000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.5969   -1.5008    0.0000 C   0  0  0
    1.5568   -2.0994    0.0000 O   0  0  0
    3.6351   -2.1026    0.0000 N   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 O   0  0  0
    9.0999    1.9500    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  6  9  1
  9 10  2
  9 11  1
  2 12  1
 12 13  2
 12 14  1
M  END
> <Name>
Molecule1261

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1272

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
204.18388

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1262
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
  9 11  2
  5 11  1
M  END
> <Name>
Molecule1262

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1273

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
171.58104

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1265
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    6.2253   -8.1139    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    5.1929   -3.0062    0.0000 N   0  0  0
    5.1932   -1.8062    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
  9 15  1
  5 16  1
 16 17  2
M  END
> <Name>
Molecule1265

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1276

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
238.28291

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1278
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -1.2805    4.1981    0.0000 N   0  0  0
   -1.2876    2.9981    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  3
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  3 12  1
  7 12  1
M  END
> <Name>
Molecule1278

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1289

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
154.16804

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1281
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    2.6031   -1.5008    0.0000 N   0  0  0
    3.6432   -2.0994    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  4 10  1
 10 11  2
M  END
> <Name>
Molecule1281

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1292

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
161.11607

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1287
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  6 10  1
 10 11  2
 10 12  1
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule1287

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1298

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
168.15002

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1288
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    1.0536    2.0744    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
   -1.2999    2.2084    0.0000 C   0  0  0
   -2.3394    1.6089    0.0000 O   0  0  0
   -1.2998    3.4084    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  4  6  1
  7  6  1
  7  8  1
  7  9  1
  2  9  1
  9 10  1
  4 11  1
 11 12  2
 11 13  1
M  END
> <Name>
Molecule1288

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1299

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
192.16658

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1291
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0031    3.0008    0.0000 N   0  0  0
    1.3039    3.7494    0.0000 N   0  0  0
    1.3070    5.2502    0.0000 C   0  0  0
    2.6060    6.0003    0.0000 C   0  0  0
    2.6060    7.5003    0.0000 C   0  0  0
    1.3070    8.2503    0.0000 C   0  0  0
    0.0079    7.5003    0.0000 N   0  0  0
    0.0079    6.0003    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  7 12  2
  4 13  2
 13 14  1
 13 15  1
 15 16  2
  2 16  1
 16 17  1
M  END
> <Name>
Molecule1291

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1302

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
227.26511

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1293
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
M  END
> <Name>
Molecule1293

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1304

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
88.14818

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1295
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
    5.0995    4.5362    0.0000 O   0  0  0
    4.0591    5.1342    0.0000 C   0  0  0
    4.0572    6.3342    0.0000 O   0  0  0
    2.7611    4.3808    0.0000 C   0  0  0
    2.7635    2.8800    0.0000 S   0  0  0
    1.4657    2.1266    0.0000 C   0  0  0
    0.1437    2.8738    0.0000 C   0  0  0
   -1.0921    2.1266    0.0000 C   0  0  0
   -1.0921    0.6322    0.0000 C   0  0  0
   -2.4140    0.0000    0.0000 C   0  0  0
   -3.7072    0.6322    0.0000 C   0  0  0
   -5.0292    0.0000    0.0000 C   0  0  0
   -5.0292   -1.5806    0.0000 C   0  0  0
   -3.7072   -2.3278    0.0000 C   0  0  0
   -2.4140   -1.5806    0.0000 C   0  0  0
   -1.0921   -2.3278    0.0000 C   0  0  0
   -1.0744   -3.5277    0.0000 O   0  0  0
    0.1437   -1.5806    0.0000 C   0  0  0
    1.4657   -2.3278    0.0000 C   0  0  0
    2.8164   -1.5806    0.0000 C   0  0  0
    2.7876    0.0000    0.0000 C   0  0  0
    1.4657    0.6322    0.0000 C   0  0  0
    0.1437    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  2
 16 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
  6 22  1
 22 23  2
  9 23  1
 18 23  1
M  END
> <Name>
Molecule1295

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1306

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
320.36178

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1300
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2876   -2.9981    0.0000 S   0  0  0
   -2.3229   -3.6049    0.0000 O   0  0  0
   -0.2446   -3.5916    0.0000 O   0  0  0
   -1.2799   -4.1981    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
  5 12  1
 12 13  2
 12 14  2
 12 15  1
M  END
> <Name>
Molecule1300

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1311

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
223.24836

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1303
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.2253   -8.1139    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    1.2956   -3.7547    0.0000 O   0  0  0
    1.2951   -5.2556    0.0000 C   0  0  0
    0.2561   -5.8559    0.0000 O   0  0  0
    2.3344   -5.8556    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
  6 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 16 18  1
 18 19  2
 13 19  1
M  END
> <Name>
Molecule1303

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1314

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
265.30496

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1305
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    7.8024   -2.6887    0.0000 O   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    8.8387   -0.8872    0.0000 O   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    3.8969    0.4545    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  1
 14 16  2
  9 16  1
 16 17  1
M  END
> <Name>
Molecule1305

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1316

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
296.53442

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1312
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 S   0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0
   -2.5986    0.3004    0.0000 O   0  0  0
   -2.5998    3.0012    0.0000 N   0  0  0
   -3.8993    3.7504    0.0000 N   0  0  0
   -3.9002    5.2504    0.0000 C   0  0  0
   -2.6017    6.0012    0.0000 C   0  0  0
   -1.3022    5.2521    0.0000 C   0  0  0
   -0.2633    5.8527    0.0000 Cl  0  0  0
   -1.3012    3.7521    0.0000 C   0  0  0
   -0.2616    3.1527    0.0000 O   0  0  0
   -2.6024    7.2012    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  2
  9 11  2
  9 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 16 18  1
 12 18  1
 18 19  2
 15 20  1
M  END
> <Name>
Molecule1312

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1323

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
335.16321

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1319
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
   -5.5270    0.5841    0.0000 C   0  0  0
   -4.3400    0.7600    0.0000 C   0  0  0
   -3.7800    2.1600    0.0000 C   0  0  0
   -2.2900    2.3700    0.0000 C   0  0  0
   -1.3700    1.1800    0.0000 C   0  0  0
    0.0800    1.3900    0.0000 C   0  0  0
    1.0100    0.2000    0.0000 C   0  0  0
    0.4400   -1.1500    0.0000 C   0  0  0
    1.3700   -2.3400    0.0000 C   0  0  0
    2.8500   -2.1400    0.0000 C   0  0  0
    3.4200   -0.7500    0.0000 C   0  0  0
    4.9100   -0.5400    0.0000 C   0  0  0
    5.4900    0.8300    0.0000 C   0  0  0
    4.5400    2.0000    0.0000 C   0  0  0
    3.0600    1.8000    0.0000 C   0  0  0
    2.5000    0.4100    0.0000 C   0  0  0
   -1.0100   -1.3600    0.0000 C   0  0  0
   -2.0400   -2.7400    0.0000 C   0  0  3
   -1.7190   -3.8963    0.0000 O   0  0  0
   -3.6300   -2.0900    0.0000 C   0  0  0
   -3.4200   -0.3900    0.0000 C   0  0  0
   -1.9300   -0.1800    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  7 16  1
 11 16  1
  8 17  2
 18 17  1
 18 19  1
 18 20  1
 20 21  1
  2 21  1
 21 22  2
  5 22  1
 17 22  1
M  END
> <Name>
Molecule1319

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1330

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
284.35113

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1321
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  2
  7 10  1
 10 11  1
 10 12  2
  2 12  1
 12 13  1
M  END
> <Name>
Molecule1321

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1332

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.37442

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1322
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
M  END
> <Name>
Molecule1322

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1333

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
122.1644

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1324
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
   -9.1390    3.5065    0.0000 O   0  0  0
   -8.1101    4.1241    0.0000 C   0  0  0
   -6.7980    3.3955    0.0000 O   0  0  0
   -6.7720    1.8949    0.0000 C   0  0  0
   -5.4597    1.1658    0.0000 C   0  0  3
   -5.4597   -0.2914    0.0000 C   0  0  0
   -4.1773   -1.0298    0.0000 C   0  0  0
   -2.8950   -0.2914    0.0000 C   0  0  3
   -1.5349    0.5440    0.0000 O   0  0  0
   -2.8950    1.2046    0.0000 C   0  0  3
   -4.1773    1.9429    0.0000 C   0  0  0
   -8.1361    5.6247    0.0000 C   0  0  3
   -9.4227    6.3175    0.0000 C   0  0  0
   -9.4673    7.7966    0.0000 C   0  0  0
   -8.2105    8.5777    0.0000 C   0  0  3
   -6.8315    9.3814    0.0000 O   0  0  0
   -6.8921    7.8706    0.0000 C   0  0  3
   -6.8476    6.3916    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  8  7  1
  8  9  1
 10  9  1
  8 10  1
 10 11  1
  5 11  1
 12  2  1
 12 13  1
 13 14  1
 15 14  1
 15 16  1
 17 16  1
 15 17  1
 17 18  1
 12 18  1
M  END
> <Name>
Molecule1324

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1335

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
252.3062

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
2

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1326
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  3  0
    1.3000    1.9500    0.0000 C   0  0  0
    0.2609    1.3502    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  1
M  CHG  1   2   1
M  END
> <Name>
Molecule1326

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1337

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
122.61642

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1330
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 C   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  8 10  1
M  END
> <Name>
Molecule1330

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1341

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
144.16838

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1335
  MOLSOFT 08121118112D

 24 28  0  0  0  0  0  0  0  0999 V2000
    5.7590    2.9313    0.0000 O   0  0  0
    5.2600    1.8400    0.0000 C   0  0  3
    6.1600    0.5700    0.0000 C   0  0  0
    5.5100   -0.8000    0.0000 C   0  0  0
    3.9700   -0.9400    0.0000 C   0  0  0
    3.3300   -2.3500    0.0000 C   0  0  0
    1.7800   -2.5000    0.0000 C   0  0  0
    0.8800   -1.2400    0.0000 C   0  0  0
   -0.6300   -1.3900    0.0000 C   0  0  0
   -1.5200   -0.1300    0.0000 C   0  0  0
   -0.8800    1.2400    0.0000 C   0  0  0
   -1.7800    2.5000    0.0000 C   0  0  0
   -3.3300    2.3500    0.0000 C   0  0  0
   -3.9700    0.9400    0.0000 C   0  0  0
   -5.5100    0.8000    0.0000 C   0  0  0
   -6.1600   -0.5700    0.0000 C   0  0  0
   -5.2600   -1.8400    0.0000 C   0  0  0
   -3.7100   -1.6900    0.0000 C   0  0  0
   -3.0600   -0.2800    0.0000 C   0  0  0
    0.6300    1.3900    0.0000 C   0  0  0
    1.5200    0.1300    0.0000 C   0  0  0
    3.0600    0.2800    0.0000 C   0  0  0
    3.7100    1.6900    0.0000 C   0  0  3
    3.0150    2.6683    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 10 19  1
 14 19  1
 11 20  2
 20 21  1
  8 21  1
 21 22  2
  5 22  1
 23 22  1
  2 23  1
 23 24  1
M  END
> <Name>
Molecule1335

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1346

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
312.36124

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1341
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Br  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 Br  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Br  0  0  0
    3.6391   -0.6002    0.0000 Br  0  0  0
    2.6000   -1.2000    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  4  6  1
  4  7  1
M  END
> <Name>
Molecule1341

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1352

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
424.54934

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
9

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1348
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 C   0  0  0
   -3.6375    0.9049    0.0000 O   0  0  0
   -2.5951    3.0039    0.0000 C   0  0  0
   -3.8916    3.7585    0.0000 C   0  0  0
   -3.8864    5.2585    0.0000 C   0  0  0
   -2.5847    6.0040    0.0000 C   0  0  0
   -1.2883    5.2495    0.0000 C   0  0  0
   -1.2935    3.7495    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
  6 15  1
 15 16  1
 15 17  2
  3 17  1
M  END
> <Name>
Molecule1348

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1359

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
228.24328

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1352
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    2.9683   -0.7358    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    1.9060   -2.5538    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.0464    3.5682    0.0000 N   0  0  0
    3.0746    1.1530    0.0000 S   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  1
  2 16  1
 11 16  2
M  END
> <Name>
Molecule1352

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1363

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
231.31671

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1354
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    6.3955   -3.7649    0.0000 O   0  0  0
    5.5962   -4.6599    0.0000 C   0  0  0
    6.0655   -6.0846    0.0000 C   0  0  0
    5.0663   -7.2034    0.0000 C   0  0  0
    3.5978   -6.8975    0.0000 C   0  0  0
    3.1285   -5.4728    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 10 18  2
 13 18  1
M  END
> <Name>
Molecule1354

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1365

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
254.307

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1359
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.6432   -2.0994    0.0000 C   0  0  0
    2.6031   -1.5008    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    1.3497    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  3  6  1
  6  7  3
M  END
> <Name>
Molecule1359

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1370

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
99.09129

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1360
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    0.2609    1.3502    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  1
M  END
> <Name>
Molecule1360

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1371

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
104.14758

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1365
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0031   -3.0008    0.0000 N   0  3  0
    1.0432   -3.5993    0.0000 O   0  0  0
   -1.0351   -3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
  8  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule1365

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1377

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
154.12344

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1366
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 N   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 N   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
  4 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  9 18  1
 13 18  1
M  END
> <Name>
Molecule1366

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1378

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
230.264

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1370
  MOLSOFT 08121118112D

 32 35  0  0  0  0  0  0  0  0999 V2000
   -4.9784   -2.4104    0.0000 C   0  0  0
   -3.9383   -3.0090    0.0000 C   0  0  0
   -3.9370   -4.2090    0.0000 O   0  0  0
   -2.6399   -2.2563    0.0000 O   0  0  0
   -2.6400   -0.7600    0.0000 C   0  0  0
   -4.0500   -0.1100    0.0000 C   0  0  0
   -4.0500    1.3400    0.0000 C   0  0  0
   -5.3296    2.1607    0.0000 C   0  0  0
   -5.2752    3.3595    0.0000 O   0  0  0
   -2.8800    2.2500    0.0000 C   0  0  0
   -1.4900    1.4800    0.0000 C   0  0  0
   -0.2400    2.3400    0.0000 N   0  0  0
    0.7300    3.4100    0.0000 C   0  0  0
    1.7500    2.8000    0.0000 C   0  0  3
    2.5000    1.0900    0.0000 C   0  0  3
    3.5000    2.8000    0.0000 N   0  0  0
    4.7632    3.6019    0.0000 C   0  0  0
    4.7138    4.8009    0.0000 O   0  0  0
    5.8264    3.0455    0.0000 C   0  0  0
    1.0700    0.0200    0.0000 C   0  0  3
    2.2928   -0.8325    0.0000 O   0  0  0
    2.1567   -2.3271    0.0000 C   0  0  0
    3.1368   -3.0195    0.0000 O   0  0  0
    1.0672   -2.8301    0.0000 C   0  0  0
    1.0700    1.5900    0.0000 O   0  0  0
   -0.2400   -0.6600    0.0000 C   0  0  3
   -0.2376   -2.1587    0.0000 C   0  0  0
   -1.5358   -2.9117    0.0000 O   0  0  0
   -1.5338   -4.4125    0.0000 C   0  0  0
   -2.5718   -5.0146    0.0000 O   0  0  0
   -0.4936   -5.0108    0.0000 N   0  0  0
   -1.4900    0.0900    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  7 10  2
 10 11  1
 11 12  1
 12 13  1
 14 13  1
 14 15  1
 15 16  1
 14 16  1
 16 17  1
 17 18  2
 17 19  1
 15 20  1
 20 21  1
 21 22  1
 22 23  2
 22 24  1
 20 25  1
 12 25  1
 20 26  1
 26 27  1
 27 28  1
 28 29  1
 29 30  2
 29 31  1
 26 32  1
  5 32  1
 11 32  2
M  END
> <Name>
Molecule1370

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1382

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
447.39543

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1371
  MOLSOFT 08121118112D

 17 20  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    1.2963    2.2453    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0
   -5.1962   -1.5000    0.0000 N   0  0  0
   -5.1961   -3.0000    0.0000 C   0  0  0
   -3.8971   -3.7500    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
  6 15  1
 16 15  1
  2 16  1
 16 17  1
M  END
> <Name>
Molecule1371

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1383

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.23134

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1373
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.8681   -6.0706    0.0000 C   0  0  0
    1.6641   -5.1725    0.0000 C   0  0  0
    1.1900   -3.7485    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.4530   -2.0330    0.0000 O   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0
    5.9752   -5.7969    0.0000 Cl  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  1
  4 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 10 18  2
 13 18  1
M  END
> <Name>
Molecule1373

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1385

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
282.789

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1379
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
   -1.7932   -4.5652    0.0000 C   0  0  0
   -0.2933   -4.5461    0.0000 O   0  0  0
   -1.0583   -3.3486    0.0000 C   0  0  3
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  1  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
 11 12  1
 12 13  2
  4 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 12 21  1
 16 21  1
M  END
> <Name>
Molecule1379

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1391

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.32456

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1385
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 O   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    3.6321    1.3486    0.0000 O   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  2
 10 11  1
 10 12  1
 12 13  2
  2 13  1
  6 13  1
M  END
> <Name>
Molecule1385

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1397

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
176.17201

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1386
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -1.5627    3.6028    0.0000 O   0  5  0
   -2.6009    3.0010    0.0000 N   0  3  0
   -3.6410    3.5995    0.0000 O   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  2
  4 17  1
  8 17  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1386

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1398

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
225.20288

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1388
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Br  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
  2 11  1
 11 12  2
M  END
> <Name>
Molecule1388

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1400

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.07386

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1389
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 O   0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0
   -1.3092    5.2494    0.0000 C   0  0  0
   -2.6108    5.9949    0.0000 C   0  0  0
   -3.9073    5.2404    0.0000 C   0  0  0
   -4.9486    5.8368    0.0000 N   0  0  0
   -3.9021    3.7404    0.0000 C   0  0  0
   -2.6005    2.9949    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
  7 13  1
  5 14  2
 14 15  1
 15 16  2
  3 16  1
M  END
> <Name>
Molecule1389

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
1

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1401

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
216.23917

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1394
  MOLSOFT 08121118112D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -7.7876   -1.5212    0.0000 N   0  0  0
   -7.7802   -3.0220    0.0000 O   0  0  0
   -9.0758   -3.7796    0.0000 C   0  0  0
   -9.0700   -4.9795    0.0000 O   0  0  0
  -10.1182   -3.1850    0.0000 C   0  0  0
   -9.0927   -0.7802    0.0000 C   0  0  0
  -10.1280   -1.3871    0.0000 O   0  0  0
   -9.1011    0.4198    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 13 16  1
 16 17  1
 17 18  1
 18 19  2
 18 20  1
 16 21  1
 21 22  2
 21 23  1
  8 24  1
 24 25  2
  5 25  1
M  END
> <Name>
Molecule1394

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1406

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
342.34591

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1395
  MOLSOFT 08121118112D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.5393    0.1503    0.0000 O   0  0  0
   19.4998    1.9500    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  2
 16 18  1
M  END
> <Name>
Molecule1395

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1407

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
256.42408

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1398
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -6.0764    0.9629    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -1.0666   -3.0480    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  3
    1.4975   -3.0485    0.0000 O   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  3
    3.8574   -1.6113    0.0000 O   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 N   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  9  8  1
  9 10  1
  9 11  1
 11 12  1
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 18 19  1
  8 19  1
 19 20  2
 20 21  1
  5 21  1
 21 22  2
  2 22  1
M  END
> <Name>
Molecule1398

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1410

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
291.34377

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1400
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.5669    3.5669    0.0000 O   0  0  0
    2.7184    2.7184    0.0000 C   0  0  0
    1.4712    3.5517    0.0000 C   0  0  0
    0.0000    3.8444    0.0000 C   0  0  0
   -1.4712    3.5517    0.0000 C   0  0  0
   -2.7184    2.7184    0.0000 C   0  0  0
   -3.5517    1.4712    0.0000 C   0  0  0
   -3.8444    0.0000    0.0000 C   0  0  0
   -3.5517   -1.4712    0.0000 C   0  0  0
   -2.7184   -2.7184    0.0000 C   0  0  0
   -1.4712   -3.5517    0.0000 C   0  0  0
    0.0000   -3.8444    0.0000 C   0  0  0
    1.4712   -3.5517    0.0000 C   0  0  0
    2.7184   -2.7184    0.0000 C   0  0  0
    3.5517   -1.4712    0.0000 C   0  0  0
    3.8444    0.0000    0.0000 C   0  0  0
    3.5517    1.4712    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
  2 17  1
M  END
> <Name>
Molecule1400

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1412

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.38162

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1401
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    5.2024   -2.6932    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 N   0  3  0
    3.8990   -0.7455    0.0000 N   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
    0.0031    3.0008    0.0000 C   0  0  0
    1.0432    3.5994    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  3
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
    6.2387   -0.8917    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  5  4  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  7 10  1
 10 11  1
 10 12  1
 12 13  1
 12 14  1
  5 14  1
 14 15  1
  2 16  1
M  CHG  2   2   1  16  -1
M  END
> <Name>
Molecule1401

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1413

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
236.22244

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1403
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    6.5000    1.9500    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    5.2000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 S   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6391   -0.6002    0.0000 F   0  0  0
    2.6000   -1.2000    0.0000 F   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 F   0  0  0
    1.3000    1.9500    0.0000 F   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  5  7  1
  5  8  1
  8  9  1
  8 10  1
  2 11  1
 11 12  2
 11 13  1
M  END
> <Name>
Molecule1403

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1415

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
221.17319

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1404
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.6003   -1.4978    0.0000 C   0  0  0
   -3.8990   -0.7455    0.0000 C   0  0  0
   -4.9395   -1.3434    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0031   -3.0008    0.0000 O   0  0  0
    1.0432   -3.5993    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
  7 11  2
  3 11  1
 11 12  1
 12 13  1
M  END
> <Name>
Molecule1404

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1416

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
178.22766

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1406
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 O   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -2.5978    2.7002    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
  9 16  1
 16 17  1
 17 18  2
 17 19  1
  6 19  1
 19 20  2
  2 20  1
 20 21  1
M  END
> <Name>
Molecule1406

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1418

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
286.23629

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1410
  MOLSOFT 08121118112D

 20 24  0  0  0  0  0  0  0  0999 V2000
   -5.2400    0.8500    0.0000 C   0  0  0
   -5.2400   -0.9600    0.0000 C   0  0  0
   -4.0100   -1.6600    0.0000 C   0  0  0
   -2.8200   -0.9500    0.0000 C   0  0  0
   -1.6200   -1.6600    0.0000 N   0  0  0
   -0.4200   -0.9500    0.0000 C   0  0  0
   -0.4400    0.8600    0.0000 C   0  0  0
   -1.6400    1.5400    0.0000 C   0  0  0
   -2.8200    0.8500    0.0000 C   0  0  0
   -4.0400    1.5300    0.0000 C   0  0  0
    0.9300    1.1400    0.0000 C   0  0  0
    1.6300    2.3600    0.0000 C   0  0  0
    3.0300    2.3300    0.0000 C   0  0  0
    3.7200    1.1200    0.0000 C   0  0  0
    3.0200    0.0000    0.0000 C   0  0  0
    3.7100   -1.2800    0.0000 C   0  0  0
    2.9900   -2.4800    0.0000 C   0  0  0
    1.6100   -2.4500    0.0000 C   0  0  0
    0.9200   -1.2600    0.0000 C   0  0  0
    1.6200    0.0000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  4  9  1
  9 10  2
  1 10  1
  7 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
  6 19  1
 19 20  2
 11 20  1
 15 20  1
M  END
> <Name>
Molecule1410

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1422

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
253.29734

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1412
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.3471    2.0162    0.0000 Cl  0  0  0
   -1.3582    2.6960    0.0000 C   0  0  0
    0.0000    2.0116    0.0000 C   0  0  3
    1.2337    2.9017    0.0000 C   0  0  0
    1.1398    4.0980    0.0000 Cl  0  0  0
    2.3169    2.3852    0.0000 Cl  0  0  0
    0.3109    0.7498    0.0000 C   0  0  3
   -0.9509    0.0731    0.0000 C   0  0  0
   -1.4995   -1.0789    0.0000 C   0  0  0
   -1.2612   -2.2550    0.0000 Cl  0  0  0
   -2.6500   -0.7376    0.0000 Cl  0  0  0
   -0.2194   -0.6035    0.0000 C   0  0  3
    1.2800   -0.4481    0.0000 C   0  0  0
    1.9758   -1.4258    0.0000 Cl  0  0  0
    0.8595   -1.1887    0.0000 C   0  0  3
    1.2132   -2.3353    0.0000 Cl  0  0  0
    1.4995    0.0549    0.0000 C   0  0  3
    2.6517    0.3902    0.0000 Cl  0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  4  6  1
  3  7  1
  7  8  1
  8  9  1
  9 10  1
  9 11  1
 12  9  1
  3 12  1
 12 13  1
 13 14  1
 12 15  1
 15 16  1
 15 17  1
  7 17  1
 17 18  1
M  END
> <Name>
Molecule1412

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1424

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
413.81039

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
14

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1413
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.7889    0.0269    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.3560   -1.3452    0.0000 O   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
 10 11  1
  2 11  2
M  END
> <Name>
Molecule1413

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1425

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
149.14998

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1416
  MOLSOFT 08121118112D

 48 53  0  0  0  0  0  0  0  0999 V2000
   -7.8115   -0.4574    0.0000 C   0  0  0
   -7.8113    0.7426    0.0000 C   0  0  0
   -9.1103    1.4927    0.0000 C   0  0  0
   -9.1101    2.9927    0.0000 C   0  0  0
   -7.8110    3.7426    0.0000 C   0  0  0
   -6.5121    2.9924    0.0000 C   0  0  0
   -6.5121    1.4924    0.0000 C   0  0  0
   -5.2109    0.7445    0.0000 N   0  0  0
   -3.9122    1.4966    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2928    2.6973    0.0000 N   0  0  0
   -1.2876   -2.9981    0.0000 S   0  0  0
   -2.3229   -3.6049    0.0000 O   0  0  0
   -0.2446   -3.5916    0.0000 O   0  0  0
   -1.2799   -4.1981    0.0000 O   0  0  0
  -10.4097    3.7432    0.0000 C   0  0  0
  -11.7101    2.9955    0.0000 C   0  0  0
  -13.0079    3.7477    0.0000 C   0  0  0
  -13.0054    5.2477    0.0000 C   0  0  0
  -14.3054    5.9976    0.0000 N   0  0  0
  -15.6054    5.2476    0.0000 N   0  0  0
  -16.9054    5.9975    0.0000 C   0  0  0
  -16.9032    7.4951    0.0000 C   0  0  0
  -18.2175    8.2445    0.0000 C   0  0  0
  -19.5143    7.4966    0.0000 C   0  0  0
  -20.8103    8.2460    0.0000 C   0  0  0
  -22.1072    7.4981    0.0000 C   0  0  0
  -22.1080    6.0008    0.0000 C   0  0  0
  -20.8121    5.2514    0.0000 C   0  0  0
  -19.5152    5.9993    0.0000 C   0  0  0
  -18.2192    5.2499    0.0000 C   0  0  0
  -18.2234    4.0499    0.0000 N   0  0  0
  -18.2254    9.7453    0.0000 S   0  0  0
  -17.1898   10.3515    0.0000 O   0  0  0
  -19.2680   10.3394    0.0000 O   0  0  0
  -18.2324   10.9453    0.0000 O   0  0  0
  -11.7051    5.9955    0.0000 C   0  0  0
  -11.7030    7.1955    0.0000 C   0  0  0
  -10.4073    5.2433    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 13 18  1
 18 19  2
 10 19  1
 19 20  1
 12 21  1
 21 22  2
 21 23  2
 21 24  1
  4 25  1
 25 26  2
 26 27  1
 27 28  2
 28 29  1
 29 30  2
 30 31  1
 31 32  2
 32 33  1
 33 34  2
 34 35  1
 35 36  2
 36 37  1
 37 38  2
 38 39  1
 34 39  1
 39 40  2
 31 40  1
 40 41  1
 33 42  1
 42 43  2
 42 44  2
 42 45  1
 28 46  1
 46 47  1
 46 48  2
 25 48  1
M  END
> <Name>
Molecule1416

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1428

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
680.75272

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
2

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1419
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    3.9000    1.9500    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    4.9394    0.1503    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  2  6  1
M  END
> <Name>
Molecule1419

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1431

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
104.5349

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1420
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.0890   -4.7091    0.0000 C   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    1.4057   -5.9280    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 N   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 N   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
   -2.6408    0.8580    0.0000 C   0  0  0
   -3.1909    2.2347    0.0000 O   0  0  0
   -4.6863    2.1174    0.0000 C   0  0  0
   -5.0368    0.6589    0.0000 C   0  0  0
   -3.7580   -0.1251    0.0000 C   0  0  0
   -5.6614    3.2549    0.0000 N   0  3  0
   -6.8410    3.0348    0.0000 O   0  0  0
   -5.2626    4.3866    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
  6 10  2
  9 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 11 15  2
 13 16  1
 16 17  2
 16 18  1
M  CHG  2  16   1  18  -1
M  END
> <Name>
Molecule1420

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1432

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
252.18362

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1421
  MOLSOFT 08121118112D

 32 35  0  0  0  0  0  0  0  0999 V2000
   -4.6549    0.8867    0.0000 O   0  5  0
   -3.6187    1.4919    0.0000 N   0  3  0
   -3.6251    2.6919    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    4.0872    0.0382    0.0000 C   0  0  0
    4.8208    1.3475    0.0000 N   0  0  0
    6.3215    1.3677    0.0000 O   0  0  0
    7.0552    2.6770    0.0000 C   0  0  0
    8.5559    2.6972    0.0000 C   0  0  0
    9.3208    1.4068    0.0000 C   0  0  0
   10.8207    1.4240    0.0000 C   0  0  0
   11.5558    2.7315    0.0000 C   0  0  0
   10.7910    4.0219    0.0000 C   0  0  0
    9.2911    4.0047    0.0000 C   0  0  0
    8.5286    5.2974    0.0000 N   0  3  0
    9.1182    6.3426    0.0000 O   0  0  0
    7.3286    5.2858    0.0000 O   0  5  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.1295   -4.3524    0.0000 C   0  0  0
    5.5991   -4.6533    0.0000 C   0  0  0
    6.5944   -3.5310    0.0000 C   0  0  0
    6.1201   -2.1080    0.0000 C   0  0  0
    4.6506   -1.8071    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
 21 22  1
 22 23  2
 22 24  1
 11 25  1
  7 25  1
 25 26  1
 26 27  1
 27 28  2
 28 29  1
 29 30  2
 30 31  1
 31 32  2
 27 32  1
M  CHG  4   1  -1   2   1  22   1  24  -1
M  END
> <Name>
Molecule1421

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1433

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
431.40088

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule1425
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -0.9991   -2.7132    0.0000 N   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.1802    2.6274    0.0000 C   0  0  0
    3.6490    2.9355    0.0000 C   0  0  0
    4.6521    1.8201    0.0000 C   0  0  0
    6.1195    2.1310    0.0000 C   0  0  0
    6.5840    3.5573    0.0000 C   0  0  0
    5.5810    4.6727    0.0000 C   0  0  0
    4.1136    4.3618    0.0000 C   0  0  0
    1.1782    3.7448    0.0000 C   0  0  0
   -0.2903    3.4390    0.0000 C   0  0  0
   -1.2894    4.5579    0.0000 C   0  0  0
   -0.8201    5.9825    0.0000 C   0  0  0
    0.6484    6.2884    0.0000 C   0  0  0
    1.6475    5.1696    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 N   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 N   0  3  0
   -3.3560   -1.3452    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
  7 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
  6 20  1
  3 20  1
 20 21  2
 21 22  1
 22 23  2
  2 23  1
 23 24  1
M  CHG  2  23   1  24  -1
M  END
> <Name>
Molecule1425

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1437

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
317.3446

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1428
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -4.9082    8.1170    0.0000 C   0  0  0
   -3.8717    7.5123    0.0000 N   0  0  0
   -2.8300    8.1079    0.0000 C   0  0  0
   -3.8775    6.0115    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0
   -0.2489    3.5938    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    3.8926    1.4990    0.0000 C   0  0  0
    3.8951    2.9990    0.0000 C   0  0  0
    5.1953    3.7469    0.0000 C   0  0  0
    6.4931    2.9949    0.0000 C   0  0  0
    6.4907    1.4949    0.0000 C   0  0  0
    5.1905    0.7469    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  9 18  1
 13 18  1
 16 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 19 24  1
M  END
> <Name>
Molecule1428

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1440

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
320.3883

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1432
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.0432    3.5993    0.0000 O   0  0  0
    1.0351    3.6026    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
  4 11  1
 11 12  2
 11 13  1
M  CHG  2   8   1  10  -1
M  END
> <Name>
Molecule1432

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1444

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
181.14548

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1435
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    2.3383    1.3500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  0
   -5.1962    3.0000    0.0000 C   0  0  0
   -5.1962    1.5000    0.0000 C   0  0  0
   -6.4952    0.7500    0.0000 C   0  0  0
   -6.4952   -0.7500    0.0000 C   0  0  0
   -5.1961   -1.5000    0.0000 C   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -1.2963   -2.2453    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
  8 17  1
 17 18  2
  5 18  1
 19 18  1
 19 20  1
 21 20  1
  2 21  1
 19 21  1
M  END
> <Name>
Molecule1435

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1447

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
278.30195

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1437
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    5.3028   -4.5970    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 N   0  0  0
    3.4629   -5.1009    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 P   0  0  0
    2.1855   -2.6254    0.0000 O   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    2.6359   -4.0704    0.0000 N   0  0  0
    1.4610   -3.8262    0.0000 C   0  0  0
    2.9489   -5.0201    0.0000 C   0  0  0
    4.6530   -1.8083    0.0000 N   0  0  0
    5.8283   -2.0503    0.0000 C   0  0  0
    4.2752   -0.6693    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  6 14  1
  9 14  1
  4 15  1
 15 16  1
 15 17  1
  4 18  1
 18 19  1
 18 20  1
M  END
> <Name>
Molecule1437

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1449

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
298.32438

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1438
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -4.6640    1.9910    0.0000 C   0  0  0
   -4.7022    0.7916    0.0000 O   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  3
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  3
   -0.8205    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  9  8  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 14 13  1
  9 14  1
 14 15  1
  6 15  1
 15 16  2
  3 16  1
M  END
> <Name>
Molecule1438

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1450

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
214.30282

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1445
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.1385   -3.3418    0.0000 O   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  3
   -2.6394    0.8543    0.0000 C   0  0  0
   -3.7533   -0.1515    0.0000 C   0  0  0
   -4.8953    0.2169    0.0000 I   0  0  0
   -0.7500   -1.0323    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  7  8  1
  8  9  1
  6 10  1
  3 10  1
M  END
> <Name>
Molecule1445

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1457

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
258.0542

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1449
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -3.6410    3.5995    0.0000 C   0  0  0
   -2.6009    3.0010    0.0000 O   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -5.1981    1.4978    0.0000 C   0  0  0
   -6.2364    0.8963    0.0000 O   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -4.9360   -1.3500    0.0000 O   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  4  7  1
  7  8  1
  7  9  2
  9 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 18 19  1
 19 20  2
 19 21  1
  3 21  1
 10 21  2
M  END
> <Name>
Molecule1449

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1461

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
284.26347

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1450
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 O   0  0  0
   -5.2003    1.4932    0.0000 S   0  0  0
   -5.2024    2.6932    0.0000 O   0  0  0
   -4.1622    2.0952    0.0000 O   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -6.4969   -0.7591    0.0000 C   0  0  0
   -7.7948   -1.5109    0.0000 C   0  0  0
   -9.0949   -0.7628    0.0000 C   0  0  0
  -10.1333   -1.3643    0.0000 C   0  0  0
   -9.0971    0.7372    0.0000 C   0  0  0
   -7.7991    1.4891    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  2
  8 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 11 17  1
  5 18  1
 18 19  2
  2 19  1
M  END
> <Name>
Molecule1450

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1462

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.35073

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1453
  MOLSOFT 08121118112D

 16 19  0  0  0  0  0  0  0  0999 V2000
   -3.6155   -0.3958    0.0000 Br  0  0  0
   -2.4300   -0.2100    0.0000 C   0  0  0
   -1.8700    1.2000    0.0000 C   0  0  0
   -0.3200    1.4400    0.0000 C   0  0  0
    0.5700    0.2700    0.0000 C   0  0  0
    2.1200    0.5100    0.0000 C   0  0  3
    2.6800    1.9200    0.0000 C   0  0  0
    4.2100    2.1600    0.0000 C   0  0  0
    5.1800    0.9500    0.0000 C   0  0  0
    4.6300   -0.4300    0.0000 C   0  0  0
    3.1000   -0.6700    0.0000 C   0  0  3
    2.5400   -2.1300    0.0000 C   0  0  3
    1.9800   -3.5800    0.0000 O   0  0  0
    1.0100   -2.3700    0.0000 C   0  0  3
    0.0900   -1.1500    0.0000 C   0  0  0
   -1.4500   -1.4000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  6  5  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 11 10  1
  6 11  1
 11 12  1
 12 13  1
 14 13  1
 12 14  1
 14 15  1
  5 15  1
 15 16  2
  2 16  1
M  END
> <Name>
Molecule1453

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1465

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
279.1723

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1454
  MOLSOFT 08121118112D

 40 44  0  0  0  0  0  0  0  0999 V2000
   -3.8251   23.2669    0.0000 C   0  0  0
   -2.9541   22.4415    0.0000 C   0  0  0
   -3.3025   20.9817    0.0000 C   0  0  0
   -2.2132   19.9493    0.0000 C   0  0  0
   -2.5616   18.4895    0.0000 C   0  0  0
   -1.4722   17.4572    0.0000 C   0  0  0
   -1.8206   15.9973    0.0000 C   0  0  0
   -0.7312   14.9650    0.0000 C   0  0  0
   -1.0797   13.5052    0.0000 C   0  0  0
    0.0097   12.4728    0.0000 C   0  0  0
   -0.3387   11.0130    0.0000 C   0  0  0
    0.7507    9.9807    0.0000 C   0  0  0
    0.4023    8.5209    0.0000 C   0  0  0
    1.4916    7.4885    0.0000 C   0  0  0
    1.1432    6.0287    0.0000 C   0  0  0
    2.2326    4.9964    0.0000 C   0  0  0
    3.3828    5.3383    0.0000 O   0  0  0
    1.8842    3.5365    0.0000 O   0  0  0
    2.9736    2.5042    0.0000 C   0  0  0
    2.5600    1.0400    0.0000 C   0  0  3
    3.4565    0.2423    0.0000 O   0  0  0
    2.2300    0.0000    0.0000 C   0  0  0
    0.5200   -0.5300    0.0000 C   0  0  3
    1.2900   -1.3800    0.0000 C   0  0  0
    1.2000   -2.2500    0.0000 C   0  0  0
    0.0000   -2.3100    0.0000 C   0  0  3
   -1.4600   -2.7000    0.0000 C   0  0  0
   -2.3800   -3.7800    0.0000 C   0  0  0
   -3.6100   -3.3700    0.0000 C   0  0  0
   -4.1800   -2.3400    0.0000 O   0  0  0
   -3.0200   -2.1000    0.0000 C   0  0  0
   -3.4200   -1.1400    0.0000 C   0  0  0
   -2.3100   -0.9700    0.0000 C   0  0  0
   -1.1800   -1.1400    0.0000 C   0  0  3
   -2.0154   -0.2785    0.0000 C   0  0  0
   -0.8700    0.0000    0.0000 C   0  0  3
   -3.9000   -0.3600    0.0000 C   0  0  0
   -1.4600    0.9000    0.0000 C   0  0  0
    1.1500    0.5700    0.0000 C   0  0  3
    0.9700    1.8600    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  2
 16 18  1
 18 19  1
 20 19  1
 20 21  1
 20 22  1
 23 22  1
 23 24  1
 24 25  1
 26 25  1
 26 27  1
 27 28  1
 28 29  2
 29 30  1
 30 31  1
 27 31  2
 31 32  1
 32 33  2
 34 33  1
 26 34  1
 34 35  1
 34 36  1
 23 36  1
 36 37  1
 37 38  1
 39 38  1
 20 39  1
 39 40  1
 23 40  1
M  END
> <Name>
Molecule1454

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1466

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
552.82744

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
6

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1457
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
  8  9  1
M  END
> <Name>
Molecule1457

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1469

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
122.1644

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1458
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -2.3331    2.2650    0.0000 C   0  0  0
   -2.8950    1.2046    0.0000 C   0  0  3
   -4.1773    1.9429    0.0000 C   0  0  0
   -5.4597    1.1658    0.0000 C   0  0  0
   -5.4597   -0.2914    0.0000 C   0  0  0
   -4.1773   -1.0298    0.0000 C   0  0  0
   -4.6936   -2.4392    0.0000 C   0  0  0
   -5.8757   -2.6459    0.0000 O   0  0  0
   -2.8950   -0.2914    0.0000 C   0  0  3
   -1.5349    0.5440    0.0000 C   0  0  0
   -1.4092   -0.0043    0.0000 C   0  0  0
   -0.6168   -0.9055    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  9  6  1
  2  9  1
  9 10  1
  2 10  1
  9 11  1
 11 12  2
M  END
> <Name>
Molecule1458

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1470

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.20108

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
2

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1463
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -1.0666   -3.0480    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -6.0802   -1.6113    0.0000 O   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -3.7393   -3.0483    0.0000 O   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
  3 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  1
 19 21  2
  2 21  1
 14 21  1
M  END
> <Name>
Molecule1463

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1475

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
274.31325

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1464
  MOLSOFT 08121118112D

 19 18  0  0  0  0  0  0  0  0999 V2000
    6.2431   -2.0994    0.0000 C   0  0  0
    5.2030   -1.5008    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    3.9000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    1.3000    1.9500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
    9.0999    1.9500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.6393    0.5997    0.0000 O   0  0  0
   15.5999   -1.2000    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  3  9  1
  9 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  2
 17 19  1
M  END
> <Name>
Molecule1464

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1476

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
274.35324

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1469
  MOLSOFT 08121118112D

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.7998    0.0000    0.0000 C   0  0  0
   22.0998    0.7500    0.0000 C   0  0  0
   23.3998    0.0000    0.0000 C   0  0  0
   24.4392    0.5997    0.0000 O   0  0  0
   23.3998   -1.2000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  2
 19 21  1
M  END
> <Name>
Molecule1469

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1481

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
300.47664

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1470
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
    5.7146   -1.6714    0.0000 O   0  0  0
    4.5403   -1.4244    0.0000 C   0  0  3
    3.5610   -2.5149    0.0000 C   0  0  0
    2.0921   -2.2256    0.0000 C   0  0  0
    1.5802   -0.7790    0.0000 C   0  0  0
    2.5595    0.2893    0.0000 C   0  0  0
    2.0921    1.7360    0.0000 C   0  0  0
    0.6232    2.0476    0.0000 C   0  0  0
   -0.3338    0.9348    0.0000 C   0  0  0
   -1.8473    0.9348    0.0000 C   0  0  0
   -2.8710    2.0476    0.0000 C   0  0  0
   -4.3400    1.7360    0.0000 C   0  0  0
   -4.8073    0.2671    0.0000 C   0  0  0
   -3.7613   -0.8235    0.0000 C   0  0  0
   -2.2924   -0.4674    0.0000 C   0  0  0
   -1.0683   -1.3576    0.0000 S   0  0  0
    0.0890   -0.4674    0.0000 C   0  0  0
    4.0729    0.0000    0.0000 C   0  0  3
    4.8653    0.9011    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  1
  5 17  1
  9 17  2
 18  6  1
  2 18  1
 18 19  1
M  END
> <Name>
Molecule1470

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1482

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.33028

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1471
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
   -6.5018    3.7420    0.0000 N   0  0  0
   -7.5392    3.1388    0.0000 C   0  0  0
   -6.5058    4.9420    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 13 16  1
 16 17  1
 16 18  1
M  END
> <Name>
Molecule1471

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1483

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.34339

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1473
  MOLSOFT 08121118112D

 24 28  0  0  0  0  0  0  0  0999 V2000
    1.0826    4.4659    0.0000 C   0  0  0
    1.4177    3.3136    0.0000 O   0  0  0
    0.3800    2.2300    0.0000 C   0  0  0
   -1.1000    2.6000    0.0000 C   0  0  0
   -1.4309    3.7535    0.0000 O   0  0  0
   -2.1700    1.4900    0.0000 C   0  0  0
   -3.7200    1.5500    0.0000 O   0  0  0
   -4.2600    0.1100    0.0000 C   0  0  3
   -5.5400   -0.7500    0.0000 O   0  0  0
   -5.0900   -2.2300    0.0000 C   0  0  0
   -3.5500   -2.2900    0.0000 C   0  0  0
   -3.0300   -0.8400    0.0000 C   0  0  3
   -1.7500    0.0300    0.0000 C   0  0  0
   -0.2500   -0.3400    0.0000 C   0  0  0
    0.1600   -1.8300    0.0000 O   0  0  0
    1.6600   -2.2000    0.0000 C   0  0  0
    1.9900   -3.3537    0.0000 O   0  0  0
    2.7400   -1.0900    0.0000 C   0  0  0
    2.2900    0.3700    0.0000 C   0  0  0
    3.5900    1.2300    0.0000 C   0  0  0
    4.8000    0.3100    0.0000 C   0  0  0
    4.2800   -1.1300    0.0000 C   0  0  0
    4.9567   -2.1210    0.0000 O   0  0  0
    0.8000    0.7300    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  4  6  1
  6  7  1
  8  7  1
  8  9  1
  9 10  1
 10 11  2
 12 11  1
  8 12  1
 12 13  1
  6 13  2
 13 14  1
 14 15  1
 15 16  1
 16 17  2
 16 18  1
 18 19  2
 19 20  1
 20 21  1
 21 22  1
 18 22  1
 22 23  2
 19 24  1
  3 24  1
 14 24  2
M  END
> <Name>
Molecule1473

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1485

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
328.27297

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1476
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  3  0
    1.3000    1.9500    0.0000 C   0  0  0
    0.2609    1.3502    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  2
M  CHG  1   2   1
M  END
> <Name>
Molecule1476

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1488

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
171.25996

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1483
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -6.2352    0.9050    0.0000 O   0  5  0
   -5.1950    1.5032    0.0000 N   0  3  0
   -5.1933    2.7032    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -4.9360   -1.3500    0.0000 Cl  0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    4.9360   -1.3500    0.0000 Cl  0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 Cl  0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -2.5978    2.7002    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 12 14  2
 14 15  1
 14 16  1
 16 17  2
 10 17  1
 17 18  1
 18 19  1
  8 19  1
 19 20  2
  4 20  1
 20 21  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1483

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1495

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
366.96851

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1484
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
M  END
> <Name>
Molecule1484

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1496

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
116.15827

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1486
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.1665    3.6687    0.0000 C   0  0  0
    2.3048    4.0485    0.0000 S   0  0  0
    2.5447    5.2243    0.0000 O   0  0  0
    3.4277    3.0528    0.0000 C   0  0  0
    3.1277    1.5822    0.0000 C   0  0  0
    4.2506    0.5865    0.0000 C   0  0  0
    5.3890    0.9663    0.0000 O   0  0  0
    3.9511   -0.8815    0.0000 N   0  0  0
    4.9531   -1.9978    0.0000 C   0  0  3
    4.2010   -3.2956    0.0000 C   0  0  0
    2.7343   -2.9815    0.0000 S   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  3
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
    6.4437   -1.8466    0.0000 C   0  0  0
    7.1461   -2.8196    0.0000 O   0  0  0
    6.9354   -0.7520    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  9  8  1
  9 10  1
 10 11  1
 12 11  1
 12  8  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 18 19  1
  9 20  1
 20 21  2
 20 22  1
M  END
> <Name>
Molecule1486

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1498

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
343.41848

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1487
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    5.1877   -7.2109    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
M  END
> <Name>
Molecule1487

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1499

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.22705

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1488
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
    5.1390    3.2119    0.0000 O   0  0  0
    4.0947    2.6206    0.0000 C   0  0  3
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
   -1.0604   -3.3481    0.0000 N   0  3  0
   -2.0831   -3.9758    0.0000 O   0  0  0
   -0.0056   -3.9203    0.0000 O   0  5  0
    4.0947    1.1231    0.0000 C   0  0  3
    5.1349    0.5249    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
 17 18  2
  5 18  1
  9 18  1
 10 19  1
 19 20  2
 19 21  1
 22  6  1
  2 22  1
 22 23  1
M  CHG  2  19   1  21  -1
M  END
> <Name>
Molecule1488

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1500

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
307.30012

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1490
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.6003   -1.4978    0.0000 C   0  0  0
   -3.6387   -0.8963    0.0000 O   0  0  0
   -2.6024   -2.6978    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  1
  8  9  2
  8 10  1
  7 11  2
  2 11  1
 11 12  1
M  END
> <Name>
Molecule1490

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1502

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
206.0261

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1492
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -8.8377    0.8931    0.0000 N   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -6.4994   -0.4568    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 14 16  2
 10 16  1
 16 17  1
M  END
> <Name>
Molecule1492

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1504

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
227.26512

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
3

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1502
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Br  0  0  0
    3.6391   -0.6002    0.0000 Br  0  0  0
    2.6000   -1.2000    0.0000 Br  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  4  6  1
  4  7  1
M  END
> <Name>
Molecule1502

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1515

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
296.74014

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1504
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.2489    3.5938    0.0000 O   0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0
   -2.3272    3.6028    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6486   -1.3517    0.0000 I   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  4 14  1
  9 14  1
M  END
> <Name>
Molecule1504

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1517

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
299.06461

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1506
  MOLSOFT 08121118112D

 25 29  0  0  0  0  0  0  0  0999 V2000
    3.3268   -5.4852    0.0000 O   0  0  0
    2.2079   -5.0516    0.0000 S   0  0  0
    2.3921   -6.2374    0.0000 O   0  0  0
    1.0389   -5.9928    0.0000 C   0  0  0
    1.2685   -7.4760    0.0000 C   0  0  0
    0.1015   -8.4184    0.0000 C   0  0  0
    0.3340   -9.9002    0.0000 C   0  0  0
    1.7336  -10.4398    0.0000 C   0  0  0
    2.9007   -9.4975    0.0000 C   0  0  0
    2.6681   -8.0156    0.0000 C   0  0  0
    1.9800   -3.5800    0.0000 N   0  0  0
    2.5400   -2.1300    0.0000 C   0  0  3
    1.0100   -2.3700    0.0000 C   0  0  3
    0.0900   -1.1500    0.0000 C   0  0  0
   -1.4500   -1.4000    0.0000 C   0  0  0
   -2.4300   -0.2100    0.0000 C   0  0  0
   -1.8700    1.2000    0.0000 C   0  0  0
   -0.3200    1.4400    0.0000 C   0  0  0
    0.5700    0.2700    0.0000 C   0  0  0
    2.1200    0.5100    0.0000 C   0  0  0
    2.6800    1.9200    0.0000 C   0  0  0
    4.2100    2.1600    0.0000 C   0  0  0
    5.1800    0.9500    0.0000 C   0  0  0
    4.6300   -0.4300    0.0000 C   0  0  0
    3.1000   -0.6700    0.0000 C   0  0  0
  1  2  2
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  2 11  1
 12 11  1
 12 13  1
 13 11  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 12 25  1
 20 25  1
M  END
> <Name>
Molecule1506

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1519

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
347.43018

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1507
  MOLSOFT 08121118112D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -5.3950   -4.4193    0.0000 O   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  3
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -2.8131   -4.7196    0.0000 N   0  3  0
   -1.7780   -5.3267    0.0000 O   0  0  0
   -3.8563   -5.3128    0.0000 O   0  5  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  6 19  1
 19 20  1
  9 20  1
 20 21  2
 12 21  1
 16 21  1
  8 22  1
 22 23  2
 22 24  1
M  CHG  2  22   1  24  -1
M  END
> <Name>
Molecule1507

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1520

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
317.33799

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1509
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 S   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    7.5391    1.3502    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  2
  7 10  1
M  END
> <Name>
Molecule1509

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1522

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
166.23856

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1510
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.8509   -5.8560    0.0000 Br  0  0  0
    3.8912   -5.2578    0.0000 C   0  0  3
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    5.1895   -7.5109    0.0000 C   0  0  0
    6.4885   -8.2610    0.0000 C   0  0  0
    7.7875   -7.5110    0.0000 C   0  0  0
    7.7876   -6.0110    0.0000 C   0  0  0
    6.4885   -5.2610    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
  2 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
M  END
> <Name>
Molecule1510

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1523

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
304.18176

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1513
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2907   -2.9981    0.0000 N   0  3  0
   -2.3272   -3.6028    0.0000 O   0  0  0
   -0.2489   -3.5938    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
  4 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule1513

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1526

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.19466

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1514
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 S   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.6391   -0.6002    0.0000 F   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  2
  3  6  1
M  END
> <Name>
Molecule1514

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1527

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
114.09612

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1517
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Cl  0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
    3.6391   -0.6002    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  1
  3  6  1
M  END
> <Name>
Molecule1517

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1530

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
167.84928

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
7

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1525
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2995    2.9981    0.0000 C   0  0  0
    2.3396    3.5967    0.0000 O   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    3.6321    1.3486    0.0000 O   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  3
    2.5646   -1.9483    0.0000 C   0  0  0
    3.6177   -0.1244    0.0000 O   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  3
    1.2964   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  5  8  1
  8  9  2
 10  8  1
 10 11  1
 10 12  1
 10 13  1
 13 14  1
 13 15  1
  4 15  1
 15 16  2
 16 17  1
  2 17  1
M  END
> <Name>
Molecule1525

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1538

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
236.22067

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1528
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -1.0226    3.6090    0.0000 C   0  0  0
    0.0120    3.0009    0.0000 C   0  0  0
    1.0556    3.5932    0.0000 O   0  0  0
    0.0000    1.5002    0.0000 C   0  0  3
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  4  2  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
  9 11  2
  5 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  2
 18 19  1
 19 20  2
  4 20  1
 14 20  1
M  END
> <Name>
Molecule1528

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1541

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.26407

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1530
  MOLSOFT 08121118112D

 20 20  0  0  0  0  0  0  0  0999 V2000
    7.5805   -4.2220    0.0000 O   0  0  0
    6.3873   -4.3492    0.0000 C   0  0  0
    5.5026   -3.1368    0.0000 C   0  0  3
    5.9888   -2.0397    0.0000 O   0  0  0
    4.0102   -3.2959    0.0000 C   0  0  3
    3.5241   -4.3930    0.0000 O   0  0  0
    3.1255   -2.0835    0.0000 C   0  0  3
    3.6117   -0.9864    0.0000 O   0  0  0
    1.6332   -2.2426    0.0000 C   0  0  3
    1.1470   -3.3397    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 S   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  3
   -0.7500   -1.0323    0.0000 N   0  0  0
   -1.6281   -2.2462    0.0000 N   0  0  0
   -1.1385   -3.3418    0.0000 O   0  0  0
   -2.6375    0.8602    0.0000 C   0  0  0
   -2.8853    2.0344    0.0000 O   0  0  0
   -3.5307    0.0588    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
  5  7  1
  7  8  1
  7  9  1
  9 10  1
  9 11  1
 11 12  1
 12 13  1
 14 13  1
 14 15  1
 11 15  1
 15 16  1
 16 17  2
 14 18  1
 18 19  2
 18 20  1
M  END
> <Name>
Molecule1530

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1543

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
312.29693

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1536
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 F   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 F   0  0  0
    0.2609    1.3502    0.0000 F   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  1
  7  8  2
M  END
> <Name>
Molecule1536

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1549

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
126.0771

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1537
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -6.1869    7.2270    0.0000 O   0  5  0
   -6.1876    6.0270    0.0000 N   0  3  0
   -7.2274    5.4279    0.0000 O   0  0  0
   -4.8881    5.2761    0.0000 C   0  0  0
   -3.5873    6.0231    0.0000 C   0  0  0
   -2.2900    5.2700    0.0000 C   0  0  0
   -2.2935    3.7700    0.0000 C   0  0  0
   -0.9971    3.0138    0.0000 N   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -3.5944    3.0231    0.0000 C   0  0  0
   -4.8917    3.7761    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
  9 17  2
 13 17  1
  7 18  1
 18 19  2
  4 19  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1537

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1550

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
256.22022

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1541
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -1.5630    3.6021    0.0000 O   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -6.2395    3.5946    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -6.2352    0.8946    0.0000 O   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
   -3.8948   -0.4516    0.0000 O   0  0  0
   -3.9034    4.9484    0.0000 O   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  2  9  2
  9 10  1
  6 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  1
 15 16  1
 15 17  2
 17 18  1
 17 19  1
 11 19  2
 19 20  1
 14 21  2
  5 22  2
M  END
> <Name>
Molecule1541

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1554

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
306.22439

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1546
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 Si  0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    0.2609    1.3502    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 Si  0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 C   0  0  0
    4.9391    1.3502    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  1
  6  8  1
  6  9  1
M  END
> <Name>
Molecule1546

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1559

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
161.39275

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1548
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 Cl  0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  3  9  1
  9 10  1
M  END
> <Name>
Molecule1548

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1561

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.44972

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1553
  MOLSOFT 08121118112D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -4.0278    3.3262    0.0000 O   0  0  0
   -3.3300    2.3500    0.0000 C   0  0  3
   -1.7800    2.5000    0.0000 C   0  0  3
   -1.2830    3.5922    0.0000 O   0  0  0
   -0.8800    1.2400    0.0000 C   0  0  0
    0.6300    1.3900    0.0000 C   0  0  0
    1.5200    0.1300    0.0000 C   0  0  0
    0.8800   -1.2400    0.0000 C   0  0  0
    1.7800   -2.5000    0.0000 C   0  0  0
    3.3300   -2.3500    0.0000 C   0  0  0
    3.9700   -0.9400    0.0000 C   0  0  0
    5.5100   -0.8000    0.0000 C   0  0  0
    6.1600    0.5700    0.0000 C   0  0  0
    5.2600    1.8400    0.0000 C   0  0  0
    3.7100    1.6900    0.0000 C   0  0  0
    3.0600    0.2800    0.0000 C   0  0  0
   -0.6300   -1.3900    0.0000 C   0  0  0
   -1.5200   -0.1300    0.0000 C   0  0  0
   -3.0600   -0.2800    0.0000 C   0  0  0
   -3.7100   -1.6900    0.0000 C   0  0  0
   -5.2600   -1.8400    0.0000 C   0  0  0
   -6.1600   -0.5700    0.0000 C   0  0  0
   -5.5100    0.8000    0.0000 C   0  0  0
   -3.9700    0.9400    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  7 16  1
 11 16  1
  8 17  1
 17 18  2
  5 18  1
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
  2 24  1
 19 24  1
M  END
> <Name>
Molecule1553

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1566

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
312.36124

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1554
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -3.9072    2.7019    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6486   -1.3517    0.0000 O   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 O   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 O   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    3.6321    1.3486    0.0000 O   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2928    2.6973    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  4  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  1
 11 13  2
 13 14  1
 13 15  1
 15 16  1
 15 17  2
  8 17  1
 17 18  1
  3 18  1
 18 19  2
M  END
> <Name>
Molecule1554

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1567

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
266.20359

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1561
  MOLSOFT 08121118112D

 24 24  0  0  0  0  0  0  0  0999 V2000
    7.5395   -1.3388    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 P   0  0  0
    3.8969    0.4545    0.0000 S   0  0  0
    5.2216    0.0237    0.0000 O   0  0  0
    5.2178    1.5245    0.0000 C   0  0  0
    6.2551    2.1278    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 S   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
   -0.0031   -3.0008    0.0000 S   0  0  0
   -1.3039   -3.7494    0.0000 P   0  0  0
   -2.3421   -3.1476    0.0000 S   0  0  0
   -1.3070   -5.2502    0.0000 O   0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  0
   -2.6103   -7.1988    0.0000 C   0  0  0
   -1.3034   -2.2194    0.0000 O   0  0  0
   -2.6025   -1.4678    0.0000 C   0  0  0
   -2.6021   -0.2678    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  4  9  1
 10  9  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 15 14  1
 10 15  1
 15 16  1
 16 17  1
 17 18  2
 17 19  1
 19 20  1
 20 21  1
 17 22  1
 22 23  1
 23 24  1
M  END
> <Name>
Molecule1561

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1574

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
456.53876

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1565
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.0163   -2.1439    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  3
    1.6100   -2.2500    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  3
    0.4500    0.5900    0.0000 C   0  0  3
    0.0000    2.0200    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  3
   -4.1100    1.2500    0.0000 C   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  3
   -6.2586    0.1953    0.0000 O   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  3
   -1.5465   -1.4850    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  3
    2.9600    1.5900    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    6.2601   -0.1538    0.0000 O   0  0  0
    4.1100   -1.2500    0.0000 N   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  1
  9  8  1
  9 10  1
 11 10  1
 11 12  1
 11 13  1
 13 14  1
 15 14  1
  5 15  1
  9 15  1
 15 16  1
  6 17  1
  2 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  2
 20 22  1
  2 22  1
M  END
> <Name>
Molecule1565

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1578

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
305.45494

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1567
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Cl  0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
    3.6391   -0.6002    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  1
  3  6  1
M  END
> <Name>
Molecule1567

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1580

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
149.40361

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1568
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    5.9752   -5.7969    0.0000 C   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  6 14  2
  9 14  1
M  END
> <Name>
Molecule1568

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1581

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
206.30726

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1575
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    8.5160   -2.9424    0.0000 C   0  0  0
    7.3222   -3.0635    0.0000 O   0  0  0
    6.4437   -1.8466    0.0000 C   0  0  0
    6.9354   -0.7520    0.0000 O   0  0  0
    4.9531   -1.9978    0.0000 C   0  0  0
    4.2010   -3.2956    0.0000 O   0  0  0
    2.7343   -2.9815    0.0000 C   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0
    4.2567    0.5878    0.0000 C   0  0  0
    3.2235    1.6679    0.0000 C   0  0  0
    3.6446    3.1076    0.0000 C   0  0  0
    5.1019    3.4627    0.0000 C   0  0  0
    6.1382    2.3782    0.0000 C   0  0  0
    5.7171    0.9385    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
  8 15  1
  5 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
M  END
> <Name>
Molecule1575

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1588

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
278.30196

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1576
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 N   0  3  0
    2.6000   -1.2000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
M  CHG  2   3   1   5  -1
M  END
> <Name>
Molecule1576

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1589

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
74.08184

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1578
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.9395   -1.3433    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  3
    2.6024   -2.6977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
   -2.6003   -1.4978    0.0000 N   0  3  0
   -3.6387   -0.8963    0.0000 O   0  0  0
   -2.6024   -2.6978    0.0000 O   0  5  0
   -0.0031    3.0008    0.0000 N   0  3  0
   -1.0432    3.5993    0.0000 O   0  0  0
    1.0351    3.6026    0.0000 O   0  5  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
  9 12  1
 12 13  2
 12 14  1
  7 15  1
 15 16  2
 15 17  1
M  CHG  4  12   1  14  -1  15   1  17  -1
M  END
> <Name>
Molecule1578

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1591

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.21268

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule1581
  MOLSOFT 08121118112D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.2387   -0.8917    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    5.2024   -2.6932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0
   -1.3092    5.2494    0.0000 C   0  0  0
   -2.6108    5.9949    0.0000 C   0  0  0
   -3.9073    5.2404    0.0000 C   0  0  0
   -4.9486    5.8368    0.0000 N   0  0  0
   -3.9021    3.7404    0.0000 C   0  0  0
   -2.6005    2.9949    0.0000 C   0  0  0
   -5.1977    2.9828    0.0000 C   0  0  0
   -6.2400    3.5774    0.0000 O   0  0  0
   -5.1903    1.4820    0.0000 O   0  0  0
   -6.4859    0.7245    0.0000 C   0  0  0
   -6.4801   -0.4755    0.0000 C   0  0  0
   -7.5283    1.3190    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 11 17  1
 16 18  1
 18 19  2
 18 20  1
 20 21  1
 21 22  1
 21 23  1
  9 24  2
 24 25  1
 25 26  2
  7 26  1
 26 27  1
M  END
> <Name>
Molecule1581

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1594

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
370.44213

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1584
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -2.5978    2.7002    0.0000 O   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    2.6015    2.7002    0.0000 O   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 12 14  2
  8 14  1
 14 15  1
 15 16  2
 15 17  1
  2 17  1
  6 17  2
M  END
> <Name>
Molecule1584

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1597

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.2274

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1587
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 S   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
M  END
> <Name>
Molecule1587

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1600

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
124.20342

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1589
  MOLSOFT 08121118112D

 30 34  0  0  0  0  0  0  0  0999 V2000
   -5.2018    2.7678    0.0000 O   0  0  0
   -4.1599    2.1724    0.0000 C   0  0  0
   -4.1599    0.6471    0.0000 C   0  0  0
   -5.1807    0.0162    0.0000 Br  0  0  0
   -2.8657    0.0000    0.0000 C   0  0  0
   -1.5253    0.6471    0.0000 C   0  0  0
   -1.5253    2.1724    0.0000 C   0  0  0
   -0.2311    2.9351    0.0000 O   0  0  0
    1.0400    2.1724    0.0000 C   0  0  0
    2.3804    2.9351    0.0000 C   0  0  0
    2.3895    4.1350    0.0000 Br  0  0  0
    3.6746    2.1724    0.0000 C   0  0  0
    4.7165    2.7678    0.0000 O   0  0  0
    3.6746    0.6471    0.0000 C   0  0  0
    4.6954    0.0162    0.0000 Br  0  0  0
    2.3804    0.0000    0.0000 C   0  0  0
    1.0400    0.6471    0.0000 C   0  0  0
   -0.2311    0.0000    0.0000 C   0  0  3
    1.1324   -0.6471    0.0000 O   0  0  0
    1.0169   -2.1493    0.0000 S   0  0  0
    0.7952   -3.3286    0.0000 O   0  0  0
    2.1359   -1.7159    0.0000 O   0  0  0
   -0.3698   -2.5191    0.0000 C   0  0  0
   -1.0400   -3.8826    0.0000 C   0  0  0
   -2.5422   -3.9750    0.0000 C   0  0  0
   -3.3742   -2.7502    0.0000 C   0  0  0
   -2.7040   -1.3866    0.0000 C   0  0  0
   -1.2018   -1.2711    0.0000 C   0  0  0
   -2.8657    2.9351    0.0000 C   0  0  0
   -2.8749    4.1350    0.0000 Br  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  1
 12 14  2
 14 15  1
 14 16  1
 16 17  2
  9 17  1
 18 17  1
 18  6  1
 18 19  1
 19 20  1
 20 21  2
 20 22  2
 20 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 18 28  1
 23 28  1
  7 29  2
  2 29  1
 29 30  1
M  END
> <Name>
Molecule1589

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1602

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
683.94422

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1590
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  2
  5 11  1
M  END
> <Name>
Molecule1590

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1603

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
149.18974

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1591
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -0.9991    2.7132    0.0000 N   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.1295   -4.3524    0.0000 C   0  0  0
    5.5991   -4.6533    0.0000 C   0  0  0
    6.5944   -3.5310    0.0000 C   0  0  0
    6.1201   -2.1080    0.0000 C   0  0  0
    4.6506   -1.8071    0.0000 C   0  0  0
    1.1878   -3.7464    0.0000 C   0  0  0
    1.6575   -5.1710    0.0000 C   0  0  0
    0.6588   -6.2902    0.0000 C   0  0  0
   -0.8098   -5.9848    0.0000 C   0  0  0
   -1.2796   -4.5603    0.0000 C   0  0  0
   -0.2809   -3.4412    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
  6 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 11 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
M  END
> <Name>
Molecule1591

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1604

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
301.3452

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1593
  MOLSOFT 08121118112D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.2297   -5.4127    0.0000 O   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    5.1929   -3.0062    0.0000 C   0  0  0
    6.2321   -3.6062    0.0000 O   0  0  0
    5.1933   -1.5053    0.0000 C   0  0  0
    6.4911   -0.7530    0.0000 C   0  0  0
    6.4885    0.7470    0.0000 C   0  0  0
    5.1881    1.4948    0.0000 C   0  0  0
    3.8904    0.7425    0.0000 C   0  0  0
    3.8930   -0.7575    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    6.4837   -8.2663    0.0000 C   0  0  0
    6.4785   -9.7663    0.0000 C   0  0  0
    5.1769  -10.5118    0.0000 C   0  0  0
    3.8804   -9.7573    0.0000 C   0  0  0
    3.8856   -8.2573    0.0000 C   0  0  0
    5.1717  -12.0126    0.0000 C   0  0  0
    5.1675  -13.2126    0.0000 N   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
  4 13  1
 13 14  2
 13 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
  2 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 21 26  1
 24 27  1
 27 28  3
M  END
> <Name>
Molecule1593

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1606

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
372.37344

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1594
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -3.3560    1.3452    0.0000 N   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 N   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
   -0.9991   -2.7132    0.0000 O   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.1749    2.6315    0.0000 C   0  0  3
    1.3751    3.8801    0.0000 C   0  0  0
    2.3406    5.0280    0.0000 C   0  0  3
    1.9829    6.4829    0.0000 C   0  0  0
    2.8483    7.3143    0.0000 O   0  0  0
    3.7308    4.4644    0.0000 C   0  0  0
    3.6243    2.9682    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  8  9  1
 10  9  1
 10 11  1
 12 11  1
 12 13  1
 13 14  1
 12 15  1
 15 16  2
 10 16  1
  9 17  1
  6 17  1
 17 18  2
  2 18  1
M  END
> <Name>
Molecule1594

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1607

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
247.25322

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1595
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.0559   -4.4284    0.0000 C   0  0  0
    3.0239   -3.8160    0.0000 O   0  0  0
    3.0410   -2.3153    0.0000 C   0  0  0
    4.0871   -1.7275    0.0000 O   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    0.4521   -3.4973    0.0000 O   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 O   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    2.8013    3.5328    0.0000 C   0  0  0
    0.6959    3.5265    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 16 18  1
 16 19  1
 19 20  2
 20 21  1
  5 21  1
 14 21  2
M  END
> <Name>
Molecule1595

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1608

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
284.30654

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1601
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.8509   -5.8560    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8889   -6.4578    0.0000 C   0  0  0
    4.9292   -5.8600    0.0000 Br  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
M  END
> <Name>
Molecule1601

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1614

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
256.13896

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1602
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 P   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
M  END
> <Name>
Molecule1602

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1615

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
110.04894

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1613
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.2651    3.9820    0.0000 C   0  0  0
   -1.3069    3.3864    0.0000 C   0  0  0
   -2.3434    3.9911    0.0000 C   0  0  0
   -1.3126    1.8857    0.0000 C   0  0  3
   -2.6437    1.1277    0.0000 C   0  0  0
   -2.6437   -0.3882    0.0000 C   0  0  0
   -1.3126   -1.1462    0.0000 C   0  0  0
   -1.3090   -2.3462    0.0000 C   0  0  0
    0.0000   -0.3882    0.0000 C   0  0  3
    0.0000    1.1277    0.0000 C   0  0  3
    0.9429    2.0521    0.0000 C   0  0  0
    2.4219    1.7563    0.0000 C   0  0  0
    3.1651    2.6985    0.0000 C   0  0  0
    3.0874    0.3143    0.0000 C   0  0  0
    4.2871    0.2858    0.0000 O   0  0  0
    2.3849   -1.0353    0.0000 C   0  0  0
    0.8689   -1.3311    0.0000 C   0  0  0
    0.6840   -2.8471    0.0000 C   0  0  0
   -0.3653   -3.4291    0.0000 O   0  0  0
    2.0706   -3.4942    0.0000 C   0  0  3
    1.1495   -4.2633    0.0000 C   0  0  0
    3.2093   -3.8728    0.0000 O   0  0  0
    3.1059   -2.4034    0.0000 C   0  0  0
  1  2  1
  2  3  2
  4  2  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  9  7  1
  9 10  1
  4 10  1
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
 14 16  1
 16 17  2
  9 17  1
 17 18  1
 18 19  2
 20 18  1
 20 21  1
 20 22  1
 20 23  1
 16 23  1
M  END
> <Name>
Molecule1613

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1626

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
312.40275

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1614
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
M  END
> <Name>
Molecule1614

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1627

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
137.01826

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1616
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
  6 13  1
 13 14  2
  2 14  1
 13 15  1
 15 16  2
 15 17  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule1616

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1629

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.23464

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1618
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 Se  0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.7876   -1.5212    0.0000 O   0  0  0
   -7.7817   -2.7212    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 11 14  1
 14 15  2
  8 15  1
  6 16  1
 16 17  2
  3 17  1
M  END
> <Name>
Molecule1618

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1631

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
293.21976

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1625
  MOLSOFT 08121118112D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 B   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.7393    0.1503    0.0000 C   0  0  0
    6.5030    2.2508    0.0000 O   0  0  0
    7.8039    2.9994    0.0000 C   0  0  0
    7.8069    4.5002    0.0000 C   0  0  0
    9.1078    5.2488    0.0000 C   0  0  0
    9.1102    6.4488    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
  6 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
M  END
> <Name>
Molecule1625

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1638

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
230.15198

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1626
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.5582    3.9032    0.0000 O   0  0  0
    2.7498    3.0164    0.0000 C   0  0  0
    1.4744    3.8060    0.0000 C   0  0  0
    0.0000    4.0816    0.0000 C   0  0  0
   -1.4745    3.8060    0.0000 C   0  0  0
   -2.7498    3.0164    0.0000 C   0  0  0
   -3.6537    1.8193    0.0000 C   0  0  0
   -4.0642    0.3766    0.0000 C   0  0  0
   -3.9258   -1.1170    0.0000 C   0  0  0
   -3.2572   -2.4598    0.0000 C   0  0  0
   -2.1487   -3.4703    0.0000 C   0  0  0
   -0.7500   -4.0122    0.0000 C   0  0  0
    0.7500   -4.0121    0.0000 C   0  0  0
    2.1487   -3.4703    0.0000 C   0  0  0
    2.7804   -4.4905    0.0000 O   0  0  0
    3.2572   -2.4597    0.0000 O   0  0  0
    3.9258   -1.1170    0.0000 C   0  0  0
    4.0642    0.3766    0.0000 C   0  0  0
    3.6537    1.8193    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 14 16  1
 16 17  1
 17 18  1
 18 19  1
  2 19  1
M  END
> <Name>
Molecule1626

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1639

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.36454

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1627
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    3.8969    2.2508    0.0000 N   0  0  0
    2.8568    2.8494    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    7.7999    0.0000    0.0000 N   0  3  0
    8.8394    0.5997    0.0000 O   0  0  0
    7.7999   -1.2000    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  4  7  1
  7  8  2  3
  7  9  1
  9 10  1
 10 11  2
 10 12  1
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule1627

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1640

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
175.14596

> <N_nitro_Count>
1

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1629
  MOLSOFT 08121118112D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.5984   -2.7004    0.0000 C   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    1.5595   -2.1002    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  3
   -5.2024    2.6932    0.0000 O   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.5395    1.3388    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8990   -0.7508    0.0000 C   0  0  0
    5.1976   -1.5016    0.0000 C   0  0  0
    6.4971   -0.7525    0.0000 C   0  0  0
    6.4980    0.7475    0.0000 C   0  0  0
    7.7967    1.4998    0.0000 O   0  0  0
    7.7955    3.0006    0.0000 C   0  0  0
    9.0942    3.7529    0.0000 C   0  0  3
    9.7659    5.0058    0.0000 C   0  0  0
   10.5150    3.7062    0.0000 O   0  0  0
    5.1995    1.4984    0.0000 C   0  0  0
    3.9000    0.7492    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
 10  9  1
 10 11  1
 10 12  1
 12 13  1
  7 14  1
 14 15  2
  4 15  1
  2 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  1
 22 21  1
 22 23  1
 23 24  1
 22 24  1
 19 25  1
 25 26  2
 16 26  1
M  END
> <Name>
Molecule1629

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1642

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
358.42813

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1633
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.9313   -0.7443    0.0000 O   0  0  0
    6.4430   -1.8405    0.0000 C   0  0  0
    4.9531   -1.9978    0.0000 C   0  0  3
    3.9511   -0.8815    0.0000 O   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  3
    2.7343   -2.9815    0.0000 C   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  3
    4.6873   -4.3927    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0031    3.0008    0.0000 C   0  0  0
    1.3039    3.7494    0.0000 C   0  0  0
    1.3070    5.2502    0.0000 C   0  0  0
    2.3470    5.8487    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  5  4  1
  5  6  1
  7  6  1
  3  7  1
  7  8  1
  5  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 11 16  1
 16 17  2
 16 18  1
 18 19  1
  9 19  1
 19 20  2
M  END
> <Name>
Molecule1633

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1646

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
304.72678

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1635
  MOLSOFT 08121118112D

 27 28  0  0  0  0  0  0  0  0999 V2000
    7.9173   -7.5254    0.0000 C   0  0  0
    7.5396   -6.3865    0.0000 C   0  0  0
    6.0699   -6.0824    0.0000 C   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.4530   -2.0330    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.1812    2.6271    0.0000 C   0  0  0
    1.3808    3.5211    0.0000 O   0  0  0
    3.6500    2.9355    0.0000 C   0  0  0
    4.1182    4.3614    0.0000 C   0  0  0
    5.5870    4.6698    0.0000 C   0  0  0
    6.0553    6.0958    0.0000 C   0  0  0
    7.2296    6.3423    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
   -3.6187   -1.4919    0.0000 N   0  3  0
   -3.6251   -2.6919    0.0000 O   0  0  0
   -4.6549   -0.8867    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 11 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
  9 24  1
 19 24  1
 22 25  1
 25 26  2
 25 27  1
M  CHG  2  25   1  27  -1
M  END
> <Name>
Molecule1635

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1648

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
391.4845

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1636
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
    3.8942   -1.4964    0.0000 N   0  3  0
    4.9326   -0.8949    0.0000 O   0  0  0
    3.8963   -2.6964    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
  7 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule1636

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1649

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.19466

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1638
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 Cl  0  0  0
    5.2000   -1.2000    0.0000 Cl  0  0  0
    3.9000    1.9500    0.0000 Cl  0  0  0
    1.3000    1.9500    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  6  8  1
  5  9  1
  2 10  1
M  END
> <Name>
Molecule1638

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1651

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
260.7608

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
10

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1643
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.9760   -1.9598    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    4.2483    0.9031    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 13 15  1
  2 15  1
 10 15  2
M  END
> <Name>
Molecule1643

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1656

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.23584

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1644
  MOLSOFT 08121118112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.7791    3.6578    0.0000 C   0  0  0
    3.8644    2.4608    0.0000 C   0  0  0
    2.6200    1.6200    0.0000 C   0  0  0
    1.5300    2.2500    0.0000 C   0  0  0
    0.0800    1.6900    0.0000 C   0  0  3
    0.1001    0.4902    0.0000 C   0  0  0
   -1.2700    2.1600    0.0000 C   0  0  3
   -2.3700    2.6397    0.0000 O   0  0  0
   -0.0280    2.9513    0.0000 C   0  0  0
    1.0551    2.4347    0.0000 O   0  0  0
   -2.5600    1.4700    0.0000 C   0  0  0
   -3.5943    2.0784    0.0000 O   0  0  0
   -2.5400    0.2400    0.0000 O   0  0  0
   -1.4200   -0.7900    0.0000 C   0  0  0
   -1.3900   -2.4900    0.0000 C   0  0  0
   -2.2900   -3.8500    0.0000 C   0  0  0
   -1.2400   -5.0900    0.0000 C   0  0  0
    0.3000   -4.4700    0.0000 N   0  0  0
    1.8500   -4.9000    0.0000 C   0  0  0
    2.7300   -3.4500    0.0000 C   0  0  0
    1.6800   -2.2700    0.0000 C   0  0  3
    1.5700   -0.8500    0.0000 O   0  0  0
    2.6500    0.0600    0.0000 C   0  0  0
    3.7429   -0.4355    0.0000 O   0  0  0
    0.1600   -2.8900    0.0000 C   0  0  3
  1  2  1
  2  3  2
  3  4  1
  5  4  1
  5  6  1
  5  7  1
  7  8  1
  7  9  1
  9 10  1
  7 11  1
 11 12  2
 11 13  1
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 21 20  1
 21 22  1
 22 23  1
  3 23  1
 23 24  2
 21 25  1
 25 15  1
 25 18  1
M  END
> <Name>
Molecule1644

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1657

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
351.39419

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1645
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    5.3028   -4.5970    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.3299   -5.2503    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  6 14  2
  9 14  1
M  END
> <Name>
Molecule1645

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1658

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
206.30726

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1654
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -1.2089   -3.2403    0.0000 C   0  0  0
   -1.1982   -2.0403    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  3
   -3.7982   -2.0150    0.0000 C   0  0  0
   -5.0910   -1.2526    0.0000 C   0  0  0
   -6.1360   -1.8424    0.0000 O   0  0  0
   -5.0795   -0.0527    0.0000 O   0  0  0
   -3.7006   -0.6045    0.0000 O   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    2.4694   -2.5190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  3  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
  3 12  1
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  2
 18 19  1
 19 20  2
 11 20  1
 14 20  1
M  END
> <Name>
Molecule1654

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1667

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
273.32696

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1656
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.3238   -0.1256    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 N   0  3  3
    1.2709   -1.9497    0.0000 O   0  5  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  2  8  1
  6  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
M  CHG  2   2   1   3  -1
M  END
> <Name>
Molecule1656

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1669

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
189.25359

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1657
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -4.9399    3.1477    0.0000 C   0  0  0
   -3.9017    3.7496    0.0000 C   0  0  0
   -3.9042    4.9495    0.0000 O   0  0  0
   -2.6009    3.0010    0.0000 N   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.6009   -3.0010    0.0000 N   0  0  0
   -3.9017   -3.7496    0.0000 C   0  0  0
   -3.9042   -4.9495    0.0000 O   0  0  0
   -4.9399   -3.1477    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 10 12  1
  8 13  1
 13 14  1
 14 15  2
 14 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
 21 22  1
 22 23  2
 22 24  1
  5 24  1
 13 24  2
M  END
> <Name>
Molecule1657

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
2

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1670

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
322.31475

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1659
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.9072    2.7019    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6486   -1.3517    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2928    2.6973    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
  3 13  2
 13 14  1
M  END
> <Name>
Molecule1659

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
1

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1672

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.24102

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1660
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -2.3272    3.6028    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 N   0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  3 12  1
  7 12  1
M  END
> <Name>
Molecule1660

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1673

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
160.17262

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1662
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
    0.0031    3.0008    0.0000 N   0  0  0
    1.0432    3.5994    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  4  7  1
  7  8  2
  7  9  1
  9 10  1
  2 10  1
 10 11  2
M  END
> <Name>
Molecule1662

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1676

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
157.12737

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1667
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -4.5563    2.3639    0.0000 O   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 10 19  1
 14 19  1
M  END
> <Name>
Molecule1667

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1681

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
246.30316

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1669
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  3  8  1
  6  9  1
  9 10  2
M  END
> <Name>
Molecule1669

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1683

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
144.13192

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
4

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1671
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -3.6235    4.3591    0.0000 O   0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2995   -2.9981    0.0000 N   0  0  0
    2.6003   -3.7467    0.0000 C   0  0  0
    3.6404   -4.3452    0.0000 O   0  0  0
  1  2  2
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  4 13  1
  8 13  1
  9 14  1
 14 15  2
 15 16  2
M  END
> <Name>
Molecule1671

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1685

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
210.18824

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1677
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0
   -1.3092    5.2494    0.0000 C   0  0  0
   -2.6108    5.9949    0.0000 C   0  0  0
   -3.9073    5.2404    0.0000 C   0  0  0
   -4.9486    5.8368    0.0000 N   0  0  0
   -3.9021    3.7404    0.0000 C   0  0  0
   -4.9392    3.1368    0.0000 C   0  0  0
   -2.6005    2.9949    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  1
 11 13  2
  6 13  1
  4 14  2
 14 15  1
 15 16  2
  2 16  1
 16 17  1
M  END
> <Name>
Molecule1677

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1691

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.31682

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1679
  MOLSOFT 08121118112D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 O   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.5393    0.1503    0.0000 O   0  0  0
   19.4998    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  2
 16 18  1
M  END
> <Name>
Molecule1679

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1693

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
254.4082

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1680
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
    1.2964   -2.9981    0.0000 S   0  0  0
    0.2576   -3.5988    0.0000 O   0  0  0
    2.3358   -3.5978    0.0000 O   0  0  0
    1.2970   -4.1981    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
  6 12  1
 12 13  2
 12 14  2
 12 15  1
M  END
> <Name>
Molecule1680

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1694

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
224.23312

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1681
  MOLSOFT 08121118112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.5020   -3.0100    0.0000 C   0  0  0
    1.5000   -1.8100    0.0000 C   0  0  3
    2.8300   -1.0300    0.0000 C   0  0  0
    4.1600   -1.8100    0.0000 C   0  0  0
    5.5000   -1.0300    0.0000 C   0  0  0
    5.5000    0.5000    0.0000 C   0  0  0
    6.5386    1.1011    0.0000 O   0  0  0
    4.1600    1.2700    0.0000 C   0  0  0
    2.8300    0.5000    0.0000 C   0  0  0
    1.5000    1.2700    0.0000 C   0  0  0
    0.1600    0.5000    0.0000 C   0  0  0
   -1.1400    1.2700    0.0000 C   0  0  0
   -2.4800    0.5000    0.0000 C   0  0  0
   -3.8100    1.2700    0.0000 C   0  0  0
   -5.1500    0.5000    0.0000 C   0  0  0
   -6.1886    1.1011    0.0000 O   0  0  0
   -5.1500   -1.0300    0.0000 C   0  0  0
   -3.8100   -1.8100    0.0000 C   0  0  0
   -3.8080   -3.0100    0.0000 O   0  0  0
   -2.4800   -1.0300    0.0000 C   0  0  0
   -1.1400   -1.8100    0.0000 C   0  0  0
   -1.1320   -3.0100    0.0000 O   0  0  0
    0.1600   -1.0300    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 15 17  2
 17 18  1
 18 19  1
 18 20  2
 13 20  1
 20 21  1
 21 22  2
 21 23  1
  2 23  1
M  END
> <Name>
Molecule1681

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1695

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
320.38016

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1685
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 S   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
M  END
> <Name>
Molecule1685

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1699

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
138.18694

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1687
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
    7.7999   -1.2000    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
M  END
> <Name>
Molecule1687

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1701

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
146.18426

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1688
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    5.2000   -1.2000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
  5  7  1
  7  8  1
  7  9  1
  9 10  1
  9 11  1
 11 12  2
 11 13  1
M  END
> <Name>
Molecule1688

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1702

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
196.15527

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1689
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
    6.9082    2.4146    0.0000 C   0  0  0
    6.3215    1.3677    0.0000 C   0  0  0
    4.8208    1.3475    0.0000 O   0  0  0
    4.0872    0.0382    0.0000 C   0  0  0
    4.7008   -0.9930    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    5.5962   -4.6599    0.0000 C   0  0  0
    6.0655   -6.0846    0.0000 C   0  0  0
    5.0663   -7.2034    0.0000 C   0  0  0
    5.4418   -8.3431    0.0000 O   0  0  0
    3.5978   -6.8975    0.0000 C   0  0  0
    3.1285   -5.4728    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
  6 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 20 22  1
 22 23  2
 17 23  1
M  END
> <Name>
Molecule1689

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1703

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
308.33124

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1692
  MOLSOFT 08121118112D

 31 33  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -3.8758    6.0130    0.0000 C   0  0  0
   -3.8669    7.5130    0.0000 C   0  0  0
   -2.5634    8.2553    0.0000 C   0  0  0
   -1.2688    7.4976    0.0000 C   0  0  0
   -1.2777    5.9976    0.0000 C   0  0  0
   -2.5545    9.7561    0.0000 S   0  0  0
   -3.5898   10.3629    0.0000 O   0  0  0
   -1.5116   10.3496    0.0000 O   0  0  0
   -2.5468   10.9560    0.0000 O   0  0  0
    1.2964    2.9981    0.0000 S   0  0  0
    2.3353    3.5988    0.0000 O   0  0  0
    0.2570    3.5978    0.0000 O   0  0  0
    1.2959    4.1981    0.0000 O   0  0  0
    3.8926   -1.4991    0.0000 S   0  0  0
    3.8934   -2.6991    0.0000 O   0  0  0
    4.9317   -0.8987    0.0000 O   0  0  0
    4.9322   -2.0986    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 17 20  1
 20 21  2
 20 22  2
 20 23  1
  9 24  1
 24 25  2
 24 26  2
 24 27  1
  7 28  1
 28 29  2
 28 30  2
 28 31  1
M  END
> <Name>
Molecule1692

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1706

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
488.46887

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1694
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  0  0
   -2.5955   -2.7031    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  2  7  1
  6  8  1
  8  9  2
M  END
> <Name>
Molecule1694

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1708

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
130.14509

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1695
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.9395   -1.3433    0.0000 Cl  0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  2
  5 11  1
 11 12  1
M  END
> <Name>
Molecule1695

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1709

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
223.4837

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1700
  MOLSOFT 08121118112D

 17 20  0  0  0  0  0  0  0  0999 V2000
   -8.1101    4.1241    0.0000 C   0  0  0
   -6.7980    3.3955    0.0000 O   0  0  0
   -6.7720    1.8949    0.0000 C   0  0  0
   -5.4597    1.1658    0.0000 C   0  0  3
   -5.4597   -0.2914    0.0000 C   0  0  0
   -4.1773   -1.0298    0.0000 C   0  0  0
   -2.8950   -0.2914    0.0000 C   0  0  3
   -1.5349    0.5440    0.0000 O   0  0  0
   -2.8950    1.2046    0.0000 C   0  0  3
   -4.1773    1.9429    0.0000 C   0  0  0
   -8.1361    5.6247    0.0000 C   0  0  3
   -9.4227    6.3175    0.0000 C   0  0  0
   -9.4673    7.7966    0.0000 C   0  0  0
   -8.2105    8.5777    0.0000 C   0  0  3
   -6.8315    9.3814    0.0000 O   0  0  0
   -6.8921    7.8706    0.0000 C   0  0  3
   -6.8476    6.3916    0.0000 C   0  0  0
  1  2  1
  2  3  1
  4  3  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  9  8  1
  7  9  1
  9 10  1
  4 10  1
 11  1  1
 11 12  1
 12 13  1
 14 13  1
 14 15  1
 16 15  1
 14 16  1
 16 17  1
 11 17  1
M  END
> <Name>
Molecule1700

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1715

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
238.32268

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
2

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1702
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    6.3495    0.0668    0.0000 C   0  0  0
    5.5976    1.3869    0.0000 C   0  0  0
    4.0937    1.3869    0.0000 C   0  0  0
    3.3418    0.0668    0.0000 C   0  0  0
    4.0937   -1.2198    0.0000 C   0  0  0
    5.5976   -1.2198    0.0000 C   0  0  0
    3.3418   -2.5064    0.0000 C   0  0  0
    1.8547   -2.5064    0.0000 C   0  0  0
    1.0861   -1.2198    0.0000 C   0  0  0
   -0.4010   -1.2198    0.0000 C   0  0  0
   -1.1529    0.0668    0.0000 C   0  0  0
   -2.6567    0.0668    0.0000 C   0  0  0
   -3.4087    1.3869    0.0000 C   0  0  0
   -2.6567    2.6735    0.0000 C   0  0  0
   -3.4087    3.9768    0.0000 C   0  0  0
   -2.6567    5.2634    0.0000 C   0  0  0
   -1.1529    5.2634    0.0000 C   0  0  0
   -0.4010    3.9768    0.0000 C   0  0  0
   -1.1529    2.6735    0.0000 C   0  0  0
   -0.4010    1.3869    0.0000 C   0  0  0
    1.0861    1.3869    0.0000 C   0  0  0
    1.8547    0.0668    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 14 19  1
 19 20  2
 11 20  1
 20 21  1
 21 22  2
  4 22  1
  9 22  1
M  END
> <Name>
Molecule1702

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1717

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
2

> <Molecular_Weight>
278.34656

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
3

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1703
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -6.2178   -1.1383    0.0000 C   0  0  0
   -5.6663   -0.0726    0.0000 O   0  0  0
   -4.1672    0.0000    0.0000 C   0  0  0
   -3.6810    1.1807    0.0000 C   0  0  0
   -2.2225    1.5280    0.0000 C   0  0  0
   -1.7815    2.9619    0.0000 O   0  0  0
   -2.5980    3.8412    0.0000 C   0  0  0
   -1.2039    0.3704    0.0000 C   0  0  0
    0.3010    0.3704    0.0000 C   0  0  3
    1.5048    1.2733    0.0000 C   0  0  0
    2.7318    0.3704    0.0000 C   0  0  0
    2.2688   -1.0186    0.0000 O   0  0  0
    0.7408   -1.0186    0.0000 C   0  0  3
   -0.4399   -1.9215    0.0000 O   0  0  0
   -1.6669   -1.0186    0.0000 C   0  0  0
   -3.1485   -1.3659    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  5  8  2
  9  8  1
  9 10  1
 10 11  2
 11 12  1
 13 12  1
  9 13  1
 13 14  1
 14 15  1
  8 15  1
 15 16  2
  3 16  1
M  END
> <Name>
Molecule1703

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1718

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
220.22127

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1704
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Br  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Br  0  0  0
    2.6000   -1.2000    0.0000 Br  0  0  0
    3.6391   -0.6002    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  1
  3  6  1
M  END
> <Name>
Molecule1704

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1719

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
345.65328

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
7

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1707
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    7.6841   -2.3234    0.0000 C   0  0  0
    8.6850   -2.8992    0.0000 C   0  0  0
    8.6948   -4.3342    0.0000 C   0  0  0
    9.9272   -5.0694    0.0000 C   0  0  0
    9.9283   -6.4891    0.0000 N   0  0  0
   11.1695   -7.2396    0.0000 C   0  0  0
   12.4227   -6.5223    0.0000 C   0  0  0
   12.4195   -5.0631    0.0000 C   0  0  0
   11.1804   -4.3520    0.0000 C   0  0  0
   11.1860   -2.9083    0.0000 C   0  0  0
   12.2598   -1.9486    0.0000 N   0  0  0
   11.6801   -0.6166    0.0000 C   0  0  0
   10.2364   -0.7531    0.0000 N   0  0  0
    9.4667    0.1076    0.0000 C   0  0  0
    9.9382   -2.1819    0.0000 C   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 13 15  1
  2 15  1
 10 15  2
 12 17  1
 16 17  2
 16 18  2
M  CHG  2  16   1  18  -1
M  END
> <Name>
Molecule1707

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1722

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
238.248

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1708
  MOLSOFT 08121118112D

 51 56  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -3.6375   -0.9049    0.0000 O   0  0  0
   -2.5951   -3.0039    0.0000 O   0  0  0
   -3.8933   -3.7570    0.0000 C   0  0  0
   -3.8912   -5.2578    0.0000 C   0  0  0
   -5.1894   -6.0109    0.0000 C   0  0  0
   -5.1894   -7.5110    0.0000 C   0  0  0
   -6.4884   -8.2610    0.0000 C   0  0  0
   -7.7875   -7.5110    0.0000 C   0  0  0
   -7.7875   -6.0110    0.0000 C   0  0  0
   -6.4885   -5.2610    0.0000 C   0  0  0
   -9.0872   -8.2614    0.0000 N   0  0  0
   -9.0896   -9.7615    0.0000 C   0  0  0
  -10.3898  -10.5095    0.0000 C   0  0  0
  -11.6877   -9.7574    0.0000 N   0  0  0
  -11.6853   -8.2574    0.0000 C   0  0  0
  -10.3851   -7.5095    0.0000 C   0  0  0
  -12.9896  -10.5040    0.0000 C   0  0  0
  -14.2869   -9.7494    0.0000 C   0  0  0
  -14.2852   -8.2494    0.0000 C   0  0  0
  -15.5833   -7.4979    0.0000 C   0  0  0
  -16.8833   -8.2463    0.0000 C   0  0  0
  -16.8850   -9.7463    0.0000 C   0  0  0
  -15.5869  -10.4979    0.0000 C   0  0  0
  -12.9934  -12.0049    0.0000 C   0  0  0
  -11.6979  -12.7610    0.0000 C   0  0  0
  -11.7049  -14.2609    0.0000 C   0  0  0
  -13.0074  -15.0049    0.0000 C   0  0  0
  -14.3029  -14.2489    0.0000 C   0  0  0
  -14.2960  -12.7489    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -3.0008    0.0000 C   0  0  0
   -1.2978   -3.7529    0.0000 C   0  0  0
   -1.2955   -5.2529    0.0000 C   0  0  0
    0.0048   -6.0009    0.0000 C   0  0  0
    1.3026   -5.2488    0.0000 C   0  0  0
    1.3002   -3.7488    0.0000 C   0  0  0
    2.6051   -5.9945    0.0000 N   0  3  0
    3.6425   -5.3913    0.0000 O   0  0  0
    2.6091   -7.1945    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  3  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  1
  9 11  2
 11 12  1
 12 13  2
 12 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
 20 23  1
 23 24  1
 24 25  1
 25 26  1
 26 27  1
 27 28  1
 23 28  1
 26 29  1
 29 30  1
 30 31  2
 31 32  1
 32 33  2
 33 34  1
 34 35  2
 30 35  1
 29 36  1
 36 37  2
 37 38  1
 38 39  2
 39 40  1
 40 41  2
 36 41  1
 42 11  1
 42  5  1
 42 43  1
 43 44  2
 44 45  1
 45 46  2
 46 47  1
 47 48  2
 43 48  1
 47 49  1
 49 50  2
 49 51  1
M  CHG  2  49   1  51  -1
M  END
> <Name>
Molecule1708

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1723

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
686.79538

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1713
  MOLSOFT 08121118112D

 32 34  0  0  0  0  0  0  0  0999 V2000
  -13.8155  -16.9822    0.0000 C   0  0  0
  -12.7774  -16.3803    0.0000 C   0  0  0
  -12.7792  -14.8794    0.0000 C   0  0  0
  -11.4808  -14.1266    0.0000 C   0  0  0
  -11.4826  -12.6258    0.0000 C   0  0  0
  -10.1843  -11.8730    0.0000 C   0  0  0
  -10.1861  -10.3722    0.0000 C   0  0  0
   -8.8877   -9.6194    0.0000 C   0  0  0
   -8.8895   -8.1186    0.0000 C   0  0  0
   -7.5912   -7.3658    0.0000 C   0  0  0
   -7.5930   -5.8649    0.0000 C   0  0  0
   -6.2946   -5.1121    0.0000 C   0  0  0
   -6.2964   -3.6113    0.0000 C   0  0  0
   -4.9980   -2.8585    0.0000 C   0  0  0
   -4.9998   -1.3577    0.0000 N   0  0  0
   -6.3023   -0.6119    0.0000 O   0  0  0
   -7.5998   -1.3662    0.0000 C   0  0  0
   -8.6412   -0.7699    0.0000 O   0  0  0
   -7.5959   -2.5662    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  2
 17 19  1
 15 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  1
 25 26  1
 26 27  2
 27 28  1
 28 29  2
 29 30  1
 30 31  2
 23 31  1
 26 31  1
 24 32  2
 20 32  1
M  END
> <Name>
Molecule1713

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1728

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
435.64134

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1714
  MOLSOFT 08121118112D

  3  2  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.3394    1.3497    0.0000 O   0  0  0
  1  2  2
  2  3  2
M  END
> <Name>
Molecule1714

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1729

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
42.03668

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1715
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    2.3383    1.3500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -5.1962    1.5000    0.0000 C   0  0  0
   -5.1962    3.0000    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 N   0  3  0
   -3.8971    4.9500    0.0000 O   0  5  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -1.2963   -2.2453    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
  9 15  2
  5 15  1
 16 15  1
 16 17  1
 18 17  1
  2 18  1
 16 18  1
M  CHG  2  13   1  14  -1
M  END
> <Name>
Molecule1715

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1730

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
245.23074

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1717
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
    5.2796    2.4932    0.0000 Br  0  0  0
    4.1078    2.7520    0.0000 C   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  0
   -3.6811    0.3133    0.0000 C   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    1.1095   -0.5221    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  3 17  1
 16 18  1
  5 18  2
 12 18  1
M  END
> <Name>
Molecule1717

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1732

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
295.17323

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1718
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3064   -4.9494    0.0000 Cl  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  3
   -2.7390    2.9810    0.0000 C   0  0  0
   -4.2067    3.2905    0.0000 C   0  0  3
   -4.6965    4.3860    0.0000 O   0  0  0
   -4.9546    1.9903    0.0000 C   0  0  3
   -6.4441    1.8282    0.0000 C   0  0  0
   -6.9288    0.7305    0.0000 O   0  0  0
   -3.9492    0.8772    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  1
 10 11  1
 12  6  1
 12 13  1
 14 13  1
 14 15  1
 14 16  1
 16 17  1
 17 18  1
 16 19  1
 12 19  1
M  END
> <Name>
Molecule1718

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1733

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
289.71544

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1719
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 S   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    1.3000    1.9500    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  2
  3  5  2
  2  6  1
M  END
> <Name>
Molecule1719

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1734

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
108.11965

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1720
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -4.4670   -2.1497    0.0000 F   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 N   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 N   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    1.7466    4.1537    0.0000 F   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
  5 15  1
  9 15  1
  6 16  2
  2 16  1
M  END
> <Name>
Molecule1720

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1735

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
216.18624

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1721
  MOLSOFT 08121118112D

 35 37  0  0  0  0  0  0  0  0999 V2000
    4.1470   -8.1099    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    6.4889   -5.2601    0.0000 S   0  0  0
    6.4894   -3.7592    0.0000 C   0  0  0
    5.4502   -3.1592    0.0000 O   0  0  0
    7.7889   -3.0084    0.0000 C   0  0  0
    7.7916   -1.5084    0.0000 C   0  0  0
    9.0919   -0.7606    0.0000 C   0  0  0
   10.3896   -1.5128    0.0000 C   0  0  0
   10.3871   -3.0128    0.0000 C   0  0  0
    9.0868   -3.7606    0.0000 C   0  0  0
    6.4855   -8.2648    0.0000 N   0  0  0
    6.4833   -9.7656    0.0000 C   0  0  0
    7.7815  -10.5187    0.0000 C   0  0  0
    9.0807   -9.7688    0.0000 C   0  0  0
   10.3797  -10.5188    0.0000 N   0  0  0
   10.3797  -12.0188    0.0000 C   0  0  0
   11.4189  -12.6188    0.0000 C   0  0  0
    9.0806  -12.7688    0.0000 N   0  0  0
    7.7816  -12.0187    0.0000 C   0  0  0
    6.7424  -12.6187    0.0000 N   0  0  0
    7.7881   -7.5193    0.0000 C   0  0  0
    8.8254   -8.1226    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
  3 15  1
 15 16  1
 16 17  2
 16 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
  2 24  1
 24 25  1
 25 26  1
 26 27  1
 27 28  2
 28 29  1
 29 30  1
 29 31  2
 31 32  1
 26 32  2
 32 33  1
 24 34  1
 34 35  2
M  END
> <Name>
Molecule1721

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1736

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
490.57404

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1724
  MOLSOFT 08121118112D

 34 37  0  0  0  0  0  0  0  0999 V2000
    6.9299    9.1484    0.0000 C   0  0  0
    5.8920    8.5461    0.0000 C   0  0  0
    4.8516    9.1441    0.0000 C   0  0  0
    5.8945    7.0453    0.0000 C   0  0  0
    4.5964    6.2919    0.0000 C   0  0  0
    4.5988    4.7911    0.0000 C   0  0  0
    3.3007    4.0378    0.0000 C   0  0  3
    2.2604    4.6358    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    0.8030   -0.3650    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  3
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3
   -1.6930    0.8167    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    2.0413    2.9885    0.0000 C   0  0  0
   -5.4839   -2.5865    0.0000 O   0  0  0
   -6.7798   -1.8295    0.0000 C   0  0  0
   -8.0838   -2.5724    0.0000 C   0  0  0
   -9.3797   -1.8154    0.0000 O   0  0  0
  -10.6837   -2.5583    0.0000 C   0  0  0
  -11.9796   -1.8013    0.0000 C   0  0  0
  -13.0223   -2.3953    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  1
 10 11  1
 12 11  1
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 18 17  1
 18 19  1
 19 20  1
 21 20  1
 21 16  1
 21 22  1
 21 23  1
 13 23  1
 23 24  1
 24 25  1
 26 25  1
  9 26  1
 12 26  1
 26 27  1
 18 28  1
 28 29  1
 29 30  1
 30 31  1
 31 32  1
 32 33  1
 33 34  1
M  END
> <Name>
Molecule1724

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1740

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
474.75865

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
3

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1725
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -7.7876   -1.5212    0.0000 N   0  0  0
   -8.8299   -0.9266    0.0000 O   0  0  0
   -7.7802   -3.0220    0.0000 C   0  0  0
   -8.8161   -3.6277    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 13 16  1
 16 17  1
 16 18  1
 18 19  2
  8 20  1
 20 21  2
  5 21  1
M  END
> <Name>
Molecule1725

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1741

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
286.28265

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1728
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.6003   -1.4978    0.0000 C   0  0  0
   -3.6387   -0.8963    0.0000 O   0  0  0
   -2.6024   -2.6978    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0031   -3.0008    0.0000 N   0  3  0
    1.0432   -3.5993    0.0000 O   0  0  0
   -1.0351   -3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  6 10  2
  2 10  1
 10 11  1
 11 12  2
 11 13  1
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule1728

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1744

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
181.14548

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1734
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -4.7428   -1.1993    0.0000 O   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -2.5225   -2.8202    0.0000 N   0  3  0
   -3.5737   -3.3991    0.0000 O   0  0  0
   -1.4959   -3.4415    0.0000 O   0  5  0
   -4.9998    1.5775    0.0000 N   0  3  0
   -4.9984    2.7775    0.0000 O   0  0  0
   -6.0400    0.9791    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
 12 13  1
  5 13  1
 13 14  2
  2 14  1
 14 15  1
 15 16  2
 15 17  1
  3 18  1
 18 19  2
 18 20  1
M  CHG  4  15   1  17  -1  18   1  20  -1
M  END
> <Name>
Molecule1734

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1750

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
273.20107

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule1738
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -4.2165    1.8897    0.0000 Cl  0  0  0
   -3.4365    2.8016    0.0000 C   0  0  0
   -1.9300    2.4400    0.0000 C   0  0  3
   -0.9854    3.6691    0.0000 C   0  0  0
   -1.3847    4.8006    0.0000 Cl  0  0  0
    0.1944    3.4495    0.0000 Cl  0  0  0
   -1.3300    1.2300    0.0000 C   0  0  0
   -0.1600    0.5600    0.0000 C   0  0  3
    0.8771    1.1637    0.0000 Cl  0  0  0
   -0.1600   -0.7800    0.0000 C   0  0  3
    0.4345   -1.8224    0.0000 Cl  0  0  0
   -1.3300   -0.1100    0.0000 C   0  0  0
   -1.3557   -1.5999    0.0000 C   0  0  0
   -0.3259   -2.2160    0.0000 Cl  0  0  0
   -2.4040   -2.1840    0.0000 Cl  0  0  0
   -2.5000   -0.7800    0.0000 C   0  0  3
   -3.0979   -1.8205    0.0000 Cl  0  0  0
   -2.5000    0.5600    0.0000 C   0  0  3
   -3.5405    1.1579    0.0000 Cl  0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  4  6  1
  3  7  1
  8  7  1
  8  9  1
  8 10  1
 10 11  1
 10 12  1
  3 12  1
 12 13  1
 13 14  1
 13 15  1
 16 12  1
 16 17  1
 16 18  1
 18  7  1
 18 19  1
M  END
> <Name>
Molecule1738

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1754

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
448.25545

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
15

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1739
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
M  END
> <Name>
Molecule1739

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1755

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
60.09832

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1740
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.0464    3.5682    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  3
   -1.9399    0.8968    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  3
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    3.0746    1.1530    0.0000 S   0  0  0
  1  2  1
  2  3  2
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
 10  9  1
  5 10  1
 10 11  1
 11 12  1
 12 13  1
  4 13  2
 13 14  1
  2 14  1
M  END
> <Name>
Molecule1740

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1756

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
209.3112

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1744
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -3.8969   -0.4545    0.0000 O   0  0  0
   -5.2003    1.4932    0.0000 N   0  0  0
   -6.2387    0.8917    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  1
  9 15  1
 15 16  2
  6 16  1
M  END
> <Name>
Molecule1744

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
2

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1760

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
223.26828

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1747
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -6.2395    3.5946    0.0000 N   0  0  0
   -3.9014    3.7484    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -1.3042    3.7556    0.0000 N   0  3  0
   -1.3079    4.9556    0.0000 O   0  0  0
   -0.2630    3.1591    0.0000 O   0  5  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
  6 12  1
 12 13  1
 13 14  2
 13 15  1
  5 16  1
 16 17  2
  2 17  1
 16 18  1
 18 19  2
 18 20  1
M  CHG  4  13   1  15  -1  18   1  20  -1
M  END
> <Name>
Molecule1747

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1763

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
274.23219

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule1749
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  8 10  1
 10 11  2
 10 12  1
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule1749

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1765

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
166.13414

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1750
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 O   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 O   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
  5 11  1
 11 12  2
  2 12  1
M  END
> <Name>
Molecule1750

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1766

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
160.16931

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1753
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -4.7428   -1.1993    0.0000 O   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -2.5225   -2.8202    0.0000 N   0  3  0
   -3.5737   -3.3991    0.0000 O   0  0  0
   -1.4959   -3.4415    0.0000 O   0  5  0
    5.0387    1.5727    0.0000 N   0  3  0
    6.0772    0.9715    0.0000 O   0  0  0
    5.0406    2.7727    0.0000 O   0  5  0
   -4.9998    1.5775    0.0000 N   0  3  0
   -4.9984    2.7775    0.0000 O   0  0  0
   -6.0400    0.9791    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
 12 13  1
  5 13  1
 13 14  2
  2 14  1
 14 15  1
 15 16  2
 15 17  1
  8 18  1
 18 19  2
 18 20  1
  3 21  1
 21 22  2
 21 23  1
M  CHG  6  15   1  17  -1  18   1  20  -1  21   1  23  -1
M  END
> <Name>
Molecule1753

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1769

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
318.19863

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
3

> <triazene_Count>
0

$$$$
Molecule1760
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    2.3548    0.7651    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  5  7  1
  7  8  1
  2  8  1
M  END
> <Name>
Molecule1760

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1776

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
114.09933

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1762
  MOLSOFT 08121118112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.9395   -1.3433    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0
   -1.3092    5.2494    0.0000 C   0  0  0
   -2.6108    5.9949    0.0000 C   0  0  0
   -3.9073    5.2404    0.0000 C   0  0  0
   -4.9486    5.8368    0.0000 N   0  0  0
   -3.9021    3.7404    0.0000 C   0  0  0
   -2.6005    2.9949    0.0000 C   0  0  0
   -5.1977    2.9828    0.0000 C   0  0  0
   -6.2400    3.5774    0.0000 O   0  0  0
   -5.1903    1.4820    0.0000 O   0  0  0
   -6.2262    0.8763    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
  9 15  1
 14 16  1
 16 17  2
 16 18  1
 18 19  1
  7 20  2
 20 21  1
 21 22  2
  5 22  1
 22 23  1
M  END
> <Name>
Molecule1762

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1778

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
314.33582

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1763
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.9863   -7.1749    0.0000 O   0  0  0
    1.2830   -6.2026    0.0000 C   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    1.0157   -3.6164    0.0000 N   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 N   0  3  0
   -1.0432    3.3727    0.0000 O   0  0  0
    1.0350    3.3761    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
  6 10  2
  8 11  1
 11 12  2
 11 13  1
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule1763

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1779

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
186.1653

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1764
  MOLSOFT 08121118112D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0031    3.0008    0.0000 C   0  0  3
   -1.0351    3.6026    0.0000 O   0  0  0
    1.3039    3.7494    0.0000 C   0  0  0
    2.6531    3.1237    0.0000 N   0  0  0
    3.6607    4.2349    0.0000 C   0  0  0
    2.9152    5.5365    0.0000 C   0  0  0
    3.5322    6.9019    0.0000 N   0  3  0
    4.7262    7.0214    0.0000 O   0  0  0
    2.8319    7.8763    0.0000 O   0  5  0
    1.4469    5.2298    0.0000 N   0  0  0
    0.5531    6.0305    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988   -1.5004    0.0000 C   0  0  0
   -3.6384   -0.9011    0.0000 C   0  0  0
   -2.5984   -2.7004    0.0000 C   0  0  0
   -3.6377   -2.1009    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 12 14  1
 11 15  1
  8 15  1
 15 16  1
  5 17  2
 17 18  1
 17 19  1
 19 20  2
  3 20  1
 19 21  1
 21 22  1
 21 23  1
 21 24  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule1764

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1780

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
335.35503

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1769
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  1
  9 11  2
  4 11  1
M  END
> <Name>
Molecule1769

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1785

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
153.17844

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1773
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 I   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
  7 16  1
 16 17  2
  4 17  1
M  END
> <Name>
Molecule1773

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1789

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
338.18347

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1774
  MOLSOFT 08121118112D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.9082    2.4146    0.0000 C   0  0  0
    6.3215    1.3677    0.0000 C   0  0  0
    4.8208    1.3475    0.0000 O   0  0  0
    4.0872    0.0382    0.0000 C   0  0  0
    4.7008   -0.9930    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    5.5962   -4.6599    0.0000 C   0  0  0
    6.0655   -6.0846    0.0000 C   0  0  0
    7.5354   -6.3877    0.0000 O   0  0  0
    8.3335   -5.4915    0.0000 C   0  0  0
    5.0663   -7.2034    0.0000 C   0  0  0
    5.5329   -8.6298    0.0000 O   0  0  0
    4.7323   -9.5237    0.0000 C   0  0  0
    3.5978   -6.8975    0.0000 C   0  0  0
    2.5958   -8.0148    0.0000 O   0  0  0
    1.4214   -7.7684    0.0000 C   0  0  0
    3.1285   -5.4728    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
  6 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  1
 20 21  1
 19 22  2
 22 23  1
 23 24  1
 22 25  1
 25 26  1
 26 27  1
 25 28  2
 17 28  1
M  END
> <Name>
Molecule1774

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1790

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
382.40977

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1777
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.8218   -2.1229    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    1.1385   -3.3418    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 S   0  0  0
   -2.6394    0.8543    0.0000 N   0  3  0
   -3.5300    0.0501    0.0000 O   0  0  0
   -2.8910    2.0276    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  4  8  1
  7  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule1777

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1793

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
171.1738

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1781
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
M  END
> <Name>
Molecule1781

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1797

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
58.07914

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1783
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Cl  0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  4  6  1
M  END
> <Name>
Molecule1783

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1799

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
128.94208

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1788
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2609    1.3502    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Cl  0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 C   0  0  0
    4.9391    1.3502    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  1
  6  8  1
  6  9  1
M  END
> <Name>
Molecule1788

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1805

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
171.06488

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1793
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    2.5159    3.8000    0.0000 C   0  0  0
    2.5200    2.6000    0.0000 C   0  0  3
    1.2600    1.8600    0.0000 C   0  0  3
    1.2600    0.4000    0.0000 C   0  0  0
    0.0000   -0.3300    0.0000 N   0  0  0
   -1.2800    0.4000    0.0000 C   0  0  0
   -2.5200   -0.3300    0.0000 C   0  0  0
   -3.7800    0.4000    0.0000 C   0  0  0
   -3.7800    1.8600    0.0000 C   0  0  0
   -4.8215    2.4561    0.0000 C   0  0  0
   -2.5200    2.6000    0.0000 C   0  0  0
   -1.2800    1.8600    0.0000 C   0  0  0
    2.5200   -0.3300    0.0000 N   0  0  0
    2.5159   -1.5300    0.0000 C   0  0  0
    3.8000    0.4000    0.0000 C   0  0  0
    5.0500   -0.3600    0.0000 C   0  0  0
    6.3600    0.4000    0.0000 C   0  0  0
    6.3600    1.8600    0.0000 C   0  0  0
    5.0500    2.5700    0.0000 C   0  0  0
    3.8000    1.8600    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
  3 12  1
  6 12  1
  4 13  1
 13 14  1
 13 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  2 20  1
 15 20  1
M  END
> <Name>
Molecule1793

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1810

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
262.34892

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1794
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 N   0  0  0
    0.0031    2.7742    0.0000 N   0  0  0
    1.3039    3.5228    0.0000 C   0  0  0
    1.3070    5.0236    0.0000 C   0  0  0
    2.5206    5.8834    0.0000 O   0  0  0
    2.0571    7.3100    0.0000 C   0  0  0
    0.5571    7.3100    0.0000 C   0  0  0
    0.0935    5.8834    0.0000 C   0  0  0
    2.9352    8.5239    0.0000 N   0  3  0
    2.4456    9.6195    0.0000 O   0  0  0
    4.1289    8.4006    0.0000 O   0  5  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -2.3548    0.7651    0.0000 O   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
  7 11  2
  9 12  1
 12 13  2
 12 14  1
  4 15  1
 15 16  2
 15 17  1
  2 17  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule1794

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1811

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
238.2001

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1795
  MOLSOFT 08121118112D

 20 20  0  0  0  0  0  0  0  0999 V2000
    8.8309   -5.4239    0.0000 C   0  0  0
    7.7894   -6.0199    0.0000 O   0  0  0
    6.4920   -5.2654    0.0000 C   0  0  0
    6.4962   -4.0654    0.0000 O   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  3
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 S   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    3.6375   -0.9049    0.0000 Br  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 N   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    6.4838   -9.4648    0.0000 O   0  0  0
    7.5257   -7.6666    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  5  3  1
  5  6  1
  6  7  1
  7  8  1
  9  8  1
  9 10  1
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
  5 17  1
 17 18  1
 18 19  2
 18 20  1
M  END
> <Name>
Molecule1795

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1812

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
360.26662

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1798
  MOLSOFT 08121118112D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -3.3352    3.1743    0.0000 C   0  0  0
   -2.2935    3.7700    0.0000 C   0  0  3
   -0.9971    3.0138    0.0000 N   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
    4.0896    0.0290    0.0000 C   0  0  0
    4.9234    1.2700    0.0000 C   0  0  0
    6.4199    1.1671    0.0000 C   0  0  0
    7.0791   -0.1803    0.0000 C   0  0  0
    8.5761   -0.2862    0.0000 C   0  0  0
    9.1020   -1.3649    0.0000 Cl  0  0  0
    6.2418   -1.4248    0.0000 C   0  0  0
    4.7453   -1.3220    0.0000 C   0  0  0
   -2.2878    5.2708    0.0000 C   0  0  0
   -3.5824    6.0284    0.0000 C   0  0  0
   -3.5736    7.5284    0.0000 C   0  0  0
   -2.2702    8.2708    0.0000 C   0  0  0
   -0.9756    7.5132    0.0000 C   0  0  0
   -0.9844    6.0132    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  4 12  2
  8 12  1
 10 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  1
 16 19  1
 19 20  2
 13 20  1
  2 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 21 26  1
M  END
> <Name>
Molecule1798

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1816

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
362.85536

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1801
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
   -0.6300   -1.3900    0.0000 C   0  0  0
    0.8800   -1.2400    0.0000 C   0  0  0
    1.7800   -2.5000    0.0000 C   0  0  0
    3.3300   -2.3500    0.0000 C   0  0  0
    3.9700   -0.9400    0.0000 C   0  0  0
    5.5100   -0.8000    0.0000 C   0  0  0
    6.1600    0.5700    0.0000 C   0  0  0
    5.2600    1.8400    0.0000 C   0  0  0
    3.7100    1.6900    0.0000 C   0  0  0
    3.0600    0.2800    0.0000 C   0  0  0
    1.5200    0.1300    0.0000 C   0  0  0
    0.6300    1.3900    0.0000 C   0  0  0
   -0.8800    1.2400    0.0000 C   0  0  0
   -1.7800    2.5000    0.0000 C   0  0  0
   -3.3300    2.3500    0.0000 C   0  0  0
   -3.9700    0.9400    0.0000 C   0  0  0
   -5.5100    0.8000    0.0000 C   0  0  0
   -6.1600   -0.5700    0.0000 C   0  0  0
   -5.2600   -1.8400    0.0000 C   0  0  0
   -3.7100   -1.6900    0.0000 C   0  0  0
   -3.0600   -0.2800    0.0000 C   0  0  0
   -1.5200   -0.1300    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 16 21  1
 21 22  2
  1 22  1
 13 22  1
M  END
> <Name>
Molecule1801

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1819

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
280.36244

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1803
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 I   0  0  0
  1  2  1
  2  3  1
  3  4  1
M  END
> <Name>
Molecule1803

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1821

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
171.96497

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1805
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 S   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
M  END
> <Name>
Molecule1805

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1823

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
176.62069

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1808
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.8681   -6.0706    0.0000 C   0  0  0
    1.6641   -5.1725    0.0000 C   0  0  0
    2.8397   -5.4132    0.0000 C   0  0  0
    1.1900   -3.7485    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.4530   -2.0330    0.0000 O   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0
    5.9752   -5.7969    0.0000 Cl  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  1
  5 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 11 19  2
 14 19  1
M  END
> <Name>
Molecule1808

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1826

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
296.81558

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1811
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -2.5988    1.5004    0.0000 C   0  0  0
   -2.5996    2.7004    0.0000 F   0  0  0
   -3.6378    0.9001    0.0000 F   0  0  0
   -3.6383    2.0999    0.0000 F   0  0  0
    2.5972    1.5031    0.0000 N   0  3  0
    2.5955    2.7031    0.0000 O   0  0  0
    3.6375    0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
  5 11  1
 11 12  1
 11 13  1
 11 14  1
  3 15  1
 15 16  2
 15 17  1
M  CHG  4   8   1  10  -1  15   1  17  -1
M  END
> <Name>
Molecule1811

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1829

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
252.10432

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule1812
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 O   0  0  0
    9.0999    1.9500    0.0000 O   0  0  0
    5.2030   -1.5008    0.0000 N   0  0  0
    6.2431   -2.0994    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
  5 11  1
 11 12  2
M  END
> <Name>
Molecule1812

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1830

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
174.19766

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1814
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0031    3.0008    0.0000 O   0  0  0
    1.0432    3.5994    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 O   0  0  0
   -1.0432   -3.5994    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  3
   -4.0195    1.4524    0.0000 O   0  0  0
   -3.2716    2.7526    0.0000 C   0  0  3
   -3.2542    3.9525    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  5  8  2
  8  9  1
  9 10  2
  3 10  1
 10 11  1
 11 12  1
 13  8  1
 13 14  1
 15 14  1
 13 15  1
 15 16  1
M  END
> <Name>
Molecule1814

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1832

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
224.25304

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1818
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.3269    4.9417    0.0000 C   0  0  0
    1.3173    3.7417    0.0000 C   0  0  0
    0.0120    3.0009    0.0000 C   0  0  0
   -1.0226    3.6090    0.0000 O   0  0  0
    0.0000    1.5002    0.0000 C   0  0  3
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  5  3  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 10 12  2
  6 12  1
 12 13  1
 13 14  2
 13 15  1
 15 16  2
 16 17  1
 16 18  1
 18 19  2
 19 20  1
 20 21  2
  5 21  1
 15 21  1
M  END
> <Name>
Molecule1818

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1836

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
282.29066

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1819
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.6438    9.4300    0.0000 O   0  5  0
    2.6370    8.2301    0.0000 N   0  3  0
    3.6731    7.6245    0.0000 O   0  0  0
    1.3328    7.4874    0.0000 C   0  0  0
    1.3270    5.9874    0.0000 C   0  0  0
    0.0250    5.2424    0.0000 C   0  0  0
    0.0161    3.7416    0.0000 N   0  0  0
   -1.2876    2.9981    0.0000 S   0  0  0
   -2.3234    3.6039    0.0000 O   0  0  0
   -1.2810    4.1981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2711    5.9976    0.0000 C   0  0  0
   -1.2652    7.4976    0.0000 C   0  0  0
    0.0367    8.2425    0.0000 C   0  0  0
    0.0414    9.4425    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  2
  8 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 11 20  1
 15 20  1
  6 21  2
 21 22  1
 22 23  2
  4 23  1
 23 24  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1819

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
1

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1838

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
363.7756

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1822
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    6.5000    1.9500    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    5.2000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 S   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6391   -0.6002    0.0000 F   0  0  0
    2.6000   -1.2000    0.0000 F   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    1.3000    1.9500    0.0000 F   0  0  0
    0.2606    0.1503    0.0000 Cl  0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  5  7  1
  8  5  1
  8  9  1
  8 10  1
  2 11  1
 11 12  2
 11 13  1
M  END
> <Name>
Molecule1822

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1841

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
237.62778

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1825
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
   11.4386   -0.8827    0.0000 C   0  0  0
   10.4003   -1.4841    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 O   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    5.2024   -2.6932    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
 10 16  1
 16 17  1
M  END
> <Name>
Molecule1825

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1845

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
277.14376

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1828
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
M  END
> <Name>
Molecule1828

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1848

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
68.11702

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1831
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    5.1887   -7.2113    0.0000 C   0  0  0
    5.1901   -6.0113    0.0000 N   0  0  0
    6.2302   -5.4128    0.0000 C   0  0  0
    3.8917   -5.2586    0.0000 C   0  0  0
    3.8934   -3.7577    0.0000 C   0  0  0
    2.5949   -3.0050    0.0000 O   0  0  0
    2.5966   -1.5042    0.0000 C   0  0  3
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8990   -0.7582    0.0000 C   0  0  0
    5.1956   -1.5125    0.0000 C   0  0  0
    6.4972   -0.7669    0.0000 C   0  0  0
    6.5023    0.7331    0.0000 C   0  0  0
    5.2058    1.4875    0.0000 C   0  0  0
    3.9042    0.7419    0.0000 C   0  0  0
    2.8671    1.3455    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
  7 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 19 20  1
M  END
> <Name>
Molecule1831

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1851

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
269.38132

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1835
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0031    3.0008    0.0000 N   0  0  0
    1.3039    3.7494    0.0000 N   0  0  0
    1.3070    5.2502    0.0000 C   0  0  0
    2.6060    6.0003    0.0000 C   0  0  0
    2.6060    7.5003    0.0000 C   0  0  0
    1.3070    8.2503    0.0000 C   0  0  0
    0.0079    7.5003    0.0000 C   0  0  0
    0.0079    6.0003    0.0000 C   0  0  0
    1.3070    9.7511    0.0000 S   0  0  0
    2.3459   10.3518    0.0000 O   0  0  0
    0.2676   10.3508    0.0000 O   0  0  0
    1.3065   10.9511    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 10 13  1
 13 14  2
 13 15  2
 13 16  1
  4 17  2
 17 18  1
 17 19  1
 19 20  2
  2 20  1
 20 21  1
M  END
> <Name>
Molecule1835

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1855

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
306.34026

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1841
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Br  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
M  END
> <Name>
Molecule1841

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1862

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
120.9758

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1842
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Br  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  2
 10 11  1
 10 12  1
  5 12  1
 12 13  2
  9 14  1
M  END
> <Name>
Molecule1842

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1863

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
261.11572

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1843
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.8218   -2.1229    0.0000 O   0  5  0
    1.6281   -2.2462    0.0000 N   0  3  0
    1.1385   -3.3418    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
    0.0000    2.7767    0.0000 C   0  0  0
    1.1393    3.7252    0.0000 C   0  0  0
    0.5656    5.1112    0.0000 S   0  0  0
   -0.9298    4.9939    0.0000 C   0  0  0
   -1.2803    3.5354    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  4  8  2
  6  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  2
  9 13  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1843

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1864

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
196.18325

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1844
  MOLSOFT 08121118112D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.2520   -4.6525    0.0000 N   0  0  0
    5.7601   -5.7471    0.0000 C   0  0  0
    6.4623   -6.7201    0.0000 N   0  0  0
    4.2669   -5.8982    0.0000 N   0  0  0
    3.3886   -4.6812    0.0000 N   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 N   0  3  0
   -1.0432    3.3727    0.0000 O   0  0  0
    1.0350    3.3761    0.0000 O   0  5  0
    1.2830   -6.2026    0.0000 C   0  0  0
    2.1626   -7.4186    0.0000 C   0  0  0
    1.5502   -8.7888    0.0000 C   0  0  0
    2.3046  -10.0705    0.0000 O   0  0  0
    1.2970  -11.1818    0.0000 C   0  0  0
   -0.0712  -10.5669    0.0000 C   0  0  0
    0.0908   -9.0756    0.0000 C   0  0  0
    1.6003  -12.6490    0.0000 N   0  3  0
    0.7046  -13.4475    0.0000 O   0  0  0
    2.7396  -13.0258    0.0000 O   0  5  0
  1  2  2  3
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
  9 13  2
 11 14  1
 14 15  2
 14 16  1
  6 17  1
 17 18  2
 18 19  1
 19 20  1
 20 21  1
 21 22  2
 22 23  1
 19 23  2
 21 24  1
 24 25  2
 24 26  1
M  CHG  4  14   1  16  -1  24   1  26  -1
M  END
> <Name>
Molecule1844

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1865

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
360.28167

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule1848
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -2.5951   -3.0039    0.0000 N   0  0  0
   -1.5548   -3.6021    0.0000 C   0  0  0
   -3.8933   -3.7570    0.0000 N   0  0  0
   -3.8916   -4.9570    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  1
  9 11  1
 11 12  2
  7 13  2
  3 13  1
M  END
> <Name>
Molecule1848

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1869

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
180.20377

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1849
  MOLSOFT 08121118112D

  2  1  0  0  0  0  0  0  0  0999 V2000
    4.6500    0.5500    0.0000 O   0  3  0
    4.5583   -4.2458    0.0000 C   0  5  0
  1  2  3
M  CHG  2   1   1   2  -1
M  END
> <Name>
Molecule1849

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1870

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
28.0101

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1851
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  1
  7  9  2
  2  9  1
M  END
> <Name>
Molecule1851

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1872

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
121.17964

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1854
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 F   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 F   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  6 11  1
 11 12  2
  2 12  1
M  END
> <Name>
Molecule1854

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1875

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
165.1395

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1859
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.3394    0.1503    0.0000 S   0  0  0
  1  2  1
  2  3  1
  2  4  1
M  END
> <Name>
Molecule1859

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1880

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
76.16062

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1863
  MOLSOFT 08121118112D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -7.5464    5.8370    0.0000 C   0  0  0
   -6.5051    5.2406    0.0000 C   0  0  0
   -5.2086    5.9951    0.0000 C   0  0  0
   -3.9070    5.2496    0.0000 C   0  0  0
   -3.9017    3.7496    0.0000 C   0  0  0
   -2.6009    3.0010    0.0000 N   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -5.1983    2.9951    0.0000 C   0  0  0
   -6.4999    3.7406    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  1
 13 14  2
 13 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
 20 21  1
 21 22  2
 21 23  1
  7 23  1
 12 23  2
  5 24  1
 24 25  2
  2 25  1
M  END
> <Name>
Molecule1863

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1884

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
329.34869

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1864
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  1
 11 13  2
  6 13  1
M  END
> <Name>
Molecule1864

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1885

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
220.05268

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1865
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -6.4140   -2.9233    0.0000 O   0  0  0
   -6.3617   -1.7244    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 N   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -1.0604   -3.3481    0.0000 C   0  0  0
   -2.0831   -3.9758    0.0000 O   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  8 17  1
 12 17  1
  9 18  2
 18 19  1
 19 20  1
 18 21  1
  6 21  1
 21 22  2
  3 22  1
M  END
> <Name>
Molecule1865

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1886

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
289.3279

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1870
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    3.2676   -2.7548    0.0000 O   0  0  0
    4.0197   -1.4569    0.0000 C   0  0  3
    2.5987   -1.5004    0.0000 C   0  0  3
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    5.3083   -0.6878    0.0000 C   0  0  0
    5.8327    0.6954    0.0000 C   0  0  0
    7.3130    0.9379    0.0000 C   0  0  0
    8.2631   -0.2228    0.0000 C   0  0  0
    7.7330   -1.6260    0.0000 C   0  0  0
    6.2527   -1.8685    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  1  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  2 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
M  END
> <Name>
Molecule1870

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1891

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
196.24448

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1871
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
   -4.1791    3.1465    0.0000 O   0  0  0
   -4.1318    1.9474    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 14 19  1
 19 20  2
  3 20  1
 20 21  1
 12 21  1
 21 22  2
  5 22  1
  9 22  1
M  END
> <Name>
Molecule1871

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1892

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
282.33525

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1872
  MOLSOFT 08121118112D

 20 24  0  0  0  0  0  0  0  0999 V2000
   -6.2791   -3.3902    0.0000 O   0  0  0
   -5.2400   -2.7900    0.0000 C   0  0  3
   -3.9400   -3.5400    0.0000 C   0  0  3
   -3.9420   -4.7400    0.0000 O   0  0  0
   -2.6300   -2.7900    0.0000 C   0  0  0
   -1.3200   -3.5400    0.0000 C   0  0  0
    0.0000   -2.7900    0.0000 C   0  0  0
    0.0000   -1.3100    0.0000 C   0  0  0
    1.2700   -0.5600    0.0000 C   0  0  0
    3.8900   -0.5600    0.0000 C   0  0  0
    3.8900    0.9100    0.0000 C   0  0  0
    2.5800    1.6500    0.0000 C   0  0  0
    1.2700    0.9100    0.0000 C   0  0  0
    0.0000    1.6500    0.0000 C   0  0  0
   -1.3200    0.9100    0.0000 C   0  0  0
   -1.3200   -0.5600    0.0000 C   0  0  0
   -2.6300   -1.3100    0.0000 C   0  0  0
   -3.9400   -0.5600    0.0000 C   0  0  3
   -5.1500    0.1400    0.0000 O   0  0  0
   -5.2400   -1.3100    0.0000 C   0  0  3
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
  9 13  2
 13 14  1
 14 15  2
 15 16  1
  8 16  1
 16 17  2
  5 17  1
 18 17  1
 18 19  1
 20 19  1
  2 20  1
 18 20  1
M  END
> <Name>
Molecule1872

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1893

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.30714

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1874
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
    6.0711    3.6813    0.0000 C   0  0  0
    5.0332    3.0789    0.0000 O   0  0  0
    5.0356    1.5781    0.0000 C   0  0  0
    6.0760    0.9801    0.0000 O   0  0  0
    3.7372    0.8244    0.0000 C   0  0  3
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -4.9998    1.5775    0.0000 N   0  3  0
   -4.9984    2.7775    0.0000 O   0  0  0
   -6.0400    0.9791    0.0000 O   0  5  0
    2.4732   -1.3190    0.0000 C   0  0  3
    2.4694   -2.5190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 N   0  0  0
    5.0387   -1.3529    0.0000 N   0  0  0
    6.0772   -0.7516    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  5  3  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  7 15  1
 10 15  1
 13 16  1
 16 17  2
 16 18  1
 19  8  1
 19 20  1
 19 21  1
  5 21  1
 21 22  1
 22 23  2
M  CHG  2  16   1  18  -1
M  END
> <Name>
Molecule1874

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1895

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
318.28476

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1875
  MOLSOFT 08121118112D

 27 28  0  0  0  0  0  0  0  0999 V2000
    4.9372   -1.3609    0.0000 C   0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 N   0  3  0
    4.9292   -5.8600    0.0000 C   0  0  0
    3.8889   -6.4578    0.0000 C   0  0  0
    2.8509   -5.8560    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -6.4994   -0.4568    0.0000 Cl  0  0  0
   -9.0998    3.7409    0.0000 N   0  3  0
  -10.1382    3.1394    0.0000 O   0  0  0
   -9.1020    4.9409    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  6  8  1
  6  9  1
  3 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 13 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
 23 24  1
 21 25  1
 25 26  2
 25 27  1
M  CHG  3   6   1  25   1  27  -1
M  END
> <Name>
Molecule1875

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1896

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
390.88709

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1878
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -3.5694   -3.4013    0.0000 C   0  0  0
   -2.5194   -2.8203    0.0000 C   0  0  0
   -1.4915   -3.4394    0.0000 C   0  0  0
   -2.5414   -4.0201    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -4.7428   -1.1993    0.0000 N   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  9 10  1
 10 11  2
  5 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 10 18  1
 13 18  1
M  END
> <Name>
Molecule1878

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1899

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
237.33946

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1879
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  4  9  1
  9 10  2
  1 10  1
M  END
> <Name>
Molecule1879

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1900

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
128.17052

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1885
  MOLSOFT 08121118112D

 23 23  0  0  0  0  0  0  0  0999 V2000
   11.6969    0.4681    0.0000 O   0  0  0
   11.6990   -0.7319    0.0000 C   0  0  0
   12.7394   -1.3297    0.0000 O   0  0  0
   10.4003   -1.4841    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  3
    6.4990   -0.7409    0.0000 N   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    5.2024   -2.6932    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
    7.7998   -2.9895    0.0000 C   0  0  0
    6.7608   -3.5898    0.0000 O   0  0  0
    8.8391   -3.5895    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  6  5  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 14 16  2
 16 17  1
 16 18  1
 18 19  2
 12 19  1
 19 20  1
  6 21  1
 21 22  2
 21 23  1
M  END
> <Name>
Molecule1885

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1906

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
384.59648

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1887
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -2.3272    3.6028    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  3 12  1
  7 12  1
M  END
> <Name>
Molecule1887

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1908

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
157.21174

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1896
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
  6 14  1
 14 15  2
  3 15  1
M  END
> <Name>
Molecule1896

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1917

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
201.22124

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1899
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    1.4975   -3.0485    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    5.1349    0.5249    0.0000 O   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
  4 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 18 19  1
 19 20  2
  2 20  1
 11 20  1
M  END
> <Name>
Molecule1899

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1920

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
258.31385

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1906
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
M  END
> <Name>
Molecule1906

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1927

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
124.13722

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1909
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.4293    3.7018    0.0000 C   0  0  0
    0.0900    2.6200    0.0000 C   0  0  3
    1.6200    2.6200    0.0000 C   0  0  0
    2.5800    1.3900    0.0000 C   0  0  3
    4.1200    1.5500    0.0000 O   0  0  0
    4.7500    0.1400    0.0000 C   0  0  0
    5.9242   -0.1074    0.0000 O   0  0  0
    3.6000   -0.9000    0.0000 C   0  0  0
    3.7200   -2.0940    0.0000 C   0  0  0
    2.2500   -0.1000    0.0000 C   0  0  3
    0.8600   -0.7800    0.0000 C   0  0  3
    0.8668   -1.9800    0.0000 O   0  0  0
   -0.5500   -0.1100    0.0000 C   0  0  3
   -0.4926   -1.3086    0.0000 C   0  0  0
   -0.8800    1.4100    0.0000 C   0  0  3
   -2.4400    1.5400    0.0000 C   0  0  0
   -3.0300    0.1100    0.0000 C   0  0  0
   -1.8700   -0.9000    0.0000 C   0  0  0
   -1.9761   -2.0953    0.0000 O   0  0  0
  2  1  1
  2  3  1
  4  3  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
 10  8  1
  4 10  1
 10 11  1
 11 12  1
 11 13  1
 13 14  1
 13 15  1
  2 15  1
 15 16  1
 16 17  2
 17 18  1
 13 18  1
 18 19  2
M  END
> <Name>
Molecule1909

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1930

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
262.30101

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1910
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    6.2384   -0.9019    0.0000 C   0  0  0
    5.1988   -1.5012    0.0000 C   0  0  0
    5.1984   -2.7012    0.0000 C   0  0  0
    3.8990   -0.7508    0.0000 O   0  0  0
    2.5988   -1.5004    0.0000 S   0  0  0
    3.6377   -2.1009    0.0000 O   0  0  0
    2.5984   -2.7004    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  5  7  2
  5  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
M  END
> <Name>
Molecule1910

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1931

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
214.28135

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1911
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -2.5978    2.7002    0.0000 N   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    2.6015    2.7002    0.0000 N   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 12 14  2
  8 14  1
 14 15  1
 15 16  2
  2 16  1
  6 16  1
M  END
> <Name>
Molecule1911

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1932

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
210.2346

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1913
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1913

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1934

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
157.55445

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1915
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 N   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 N   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 S   0  0  0
    0.0000    2.7767    0.0000 C   0  0  0
    1.1393    3.7252    0.0000 C   0  0  0
    0.5656    5.1112    0.0000 C   0  0  0
   -0.9298    4.9939    0.0000 C   0  0  0
   -1.2803    3.5354    0.0000 S   0  0  0
    1.3461    6.3901    0.0000 N   0  3  0
    0.7722    7.4440    0.0000 O   0  0  0
    2.5457    6.3605    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  2  6  1
  4  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  7 11  1
  9 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule1915

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1936

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
227.2635

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1916
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 Cl  0  0  0
    3.9031    2.2508    0.0000 C   0  0  0
    4.9431    2.8494    0.0000 Cl  0  0  0
    2.8649    2.8526    0.0000 Cl  0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  5  8  1
  8  9  1
  8 10  1
  4 11  1
M  END
> <Name>
Molecule1916

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1937

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
237.89605

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1917
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  5  8  1
  8  9  2
  2  9  1
M  END
> <Name>
Molecule1917

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1938

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
121.13658

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1918
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -0.7079   -6.1905    0.0000 O   0  0  0
    0.3129   -5.5595    0.0000 S   0  0  0
    1.3695   -6.1284    0.0000 O   0  0  0
    0.3487   -6.7590    0.0000 O   0  0  0
    0.2673   -4.0594    0.0000 O   0  0  0
   -1.0542   -3.3479    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  8 13  1
 13 14  2
 14 15  1
 15 16  2
  7 16  1
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 15 24  1
 19 24  1
M  END
> <Name>
Molecule1918

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1939

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
338.37706

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1919
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.5978    2.7002    0.0000 O   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 Cl  0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    2.6015    2.7002    0.0000 Cl  0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
 14 15  1
 15 16  1
 15 17  2
 10 17  1
 17 18  1
 18 19  2
 18 20  1
  2 20  1
  7 20  2
M  END
> <Name>
Molecule1919

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1940

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
309.10103

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1920
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.1470   -8.1099    0.0000 O   0  0  0
    5.1873   -7.5117    0.0000 S   0  0  0
    6.2253   -8.1139    0.0000 O   0  0  0
    5.1850   -8.7117    0.0000 O   0  0  0
    5.1894   -6.0109    0.0000 O   0  0  0
    3.8912   -5.2578    0.0000 N   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
M  END
> <Name>
Molecule1920

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1941

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
232.25688

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1923
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.6288    3.1588    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0
   -2.5824    4.9544    0.0000 O   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  5 14  1
  9 14  1
M  END
> <Name>
Molecule1923

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1944

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
186.2099

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1925
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -6.0802   -1.6113    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 N   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  3
    5.1390    3.2119    0.0000 O   0  0  0
    4.0947    1.1231    0.0000 C   0  0  3
    5.1349    0.5249    0.0000 O   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -1.0666   -3.0480    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 11 10  1
 11 12  1
 11 13  1
 13 14  1
 13 15  1
  8 15  2
 15 16  1
 16 17  2
 17 18  1
  7 18  1
 18 19  2
 19 20  1
 19 21  1
  5 21  1
 21 22  2
  2 22  1
M  END
> <Name>
Molecule1925

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1946

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
291.34377

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1926
  MOLSOFT 08121118112D

 30 34  0  0  0  0  0  0  0  0999 V2000
    4.9943    6.4546    0.0000 C   0  0  0
    4.2566    7.7607    0.0000 C   0  0  0
    2.7865    7.4627    0.0000 N   0  0  0
    2.6346    5.9832    0.0000 C   0  0  0
    1.3293    5.2425    0.0000 N   0  0  0
    1.3173    3.7417    0.0000 N   0  0  0
    0.0120    3.0009    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0120   -3.0009    0.0000 C   0  0  0
    1.3173   -3.7417    0.0000 N   0  0  0
    1.3293   -5.2425    0.0000 N   0  0  0
    2.6346   -5.9832    0.0000 C   0  0  0
    2.7865   -7.4627    0.0000 N   0  0  0
    4.2566   -7.7607    0.0000 C   0  0  0
    4.9943   -6.4546    0.0000 C   0  0  0
    3.9801   -5.3494    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    3.9801    5.3494    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  1
 19 20  2
 20 21  1
 21 22  1
 22 23  1
 19 23  1
 15 24  1
 24 25  2
 25 26  1
 26 27  2
 27 28  1
 28 29  2
  8 29  1
 24 29  1
  4 30  1
  1 30  1
M  END
> <Name>
Molecule1926

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1947

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
398.46367

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1931
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.9395   -1.3433    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 N   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  3  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3070   -5.2502    0.0000 O   0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  0
   -2.6109   -7.4996    0.0000 C   0  0  0
   -2.6134   -8.6996    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  3
M  CHG  1   9   1
M  END
> <Name>
Molecule1931

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1952

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
205.23312

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1936
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.0907   -2.3426    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    3.7889    0.0269    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -3.3560    1.3452    0.0000 O   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  2
 10 11  1
 11 12  2
  2 12  1
  6 12  1
M  END
> <Name>
Molecule1936

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1957

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
163.17656

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1937
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
    1.2725   -5.8033    0.0000 C   0  0  0
    2.2079   -5.0516    0.0000 S   0  0  0
    3.3264   -5.4862    0.0000 O   0  0  0
    2.3909   -6.2376    0.0000 O   0  0  0
    1.9800   -3.5800    0.0000 N   0  0  0
    2.5400   -2.1300    0.0000 C   0  0  3
    1.0100   -2.3700    0.0000 C   0  0  3
    0.0900   -1.1500    0.0000 C   0  0  0
   -1.4500   -1.4000    0.0000 C   0  0  0
   -2.4300   -0.2100    0.0000 C   0  0  0
   -1.8700    1.2000    0.0000 C   0  0  0
   -0.3200    1.4400    0.0000 C   0  0  0
    0.5700    0.2700    0.0000 C   0  0  0
    2.1200    0.5100    0.0000 C   0  0  0
    2.6800    1.9200    0.0000 C   0  0  0
    4.2100    2.1600    0.0000 C   0  0  0
    5.1800    0.9500    0.0000 C   0  0  0
    4.6300   -0.4300    0.0000 C   0  0  0
    3.1000   -0.6700    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  6  5  1
  6  7  1
  7  5  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  6 19  1
 14 19  1
M  END
> <Name>
Molecule1937

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1958

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
271.33422

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1940
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 C   0  0  0
    4.1608   -0.6002    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 O   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  5  7  1
  5  8  1
  8  9  1
M  END
> <Name>
Molecule1940

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1961

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
132.16098

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1942
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Cl  0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  1
M  END
> <Name>
Molecule1942

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1963

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
133.40422

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1943
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -1.9001   -2.9460    0.0000 C   0  0  0
   -1.6754   -1.7673    0.0000 C   0  0  3
    0.0000   -1.3541    0.0000 C   0  0  0
    0.3672    0.0000    0.0000 C   0  0  0
    1.8653    0.1459    0.0000 C   0  0  0
    2.5636   -0.8300    0.0000 O   0  0  0
   -0.3213    1.2853    0.0000 C   0  0  3
    0.5845    2.4849    0.0000 C   0  0  0
    0.1175    3.5904    0.0000 O   0  0  0
   -1.7902    1.5836    0.0000 C   0  0  3
   -2.0994    2.7431    0.0000 O   0  0  0
   -2.9378    0.5738    0.0000 C   0  0  3
   -4.3608    0.9869    0.0000 C   0  0  0
   -5.1640   -0.2295    0.0000 C   0  0  0
   -5.7216   -1.2921    0.0000 C   0  0  0
   -5.7715    0.8054    0.0000 C   0  0  0
   -4.2919   -1.4230    0.0000 C   0  0  0
   -2.8689   -0.9181    0.0000 C   0  0  3
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  7  4  1
  7  8  1
  8  9  2
  7 10  1
 10 11  1
 10 12  1
 12 13  1
 13 14  1
 14 15  1
 14 16  1
 14 17  1
 18 17  1
  2 18  1
 12 18  1
M  END
> <Name>
Molecule1943

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1964

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
250.33338

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
2

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1947
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -4.9082    8.1170    0.0000 C   0  0  0
   -3.8717    7.5123    0.0000 C   0  0  0
   -3.8775    6.0115    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 O   0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0
   -0.2489    3.5938    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  8 17  1
 12 17  1
M  END
> <Name>
Molecule1947

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1968

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.27439

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1948
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -4.9984   -2.5577    0.0000 C   0  0  0
   -4.9998   -1.3577    0.0000 O   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    2.4694   -2.5190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 N   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  7  9  1
  9 10  1
 10 11  1
 11 12  1
 11 13  2
 13 14  1
 14 15  2
 15 16  1
  6 16  1
 10 16  2
M  END
> <Name>
Molecule1948

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1969

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
212.24718

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1950
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -3.8563   -5.3128    0.0000 O   0  5  0
   -2.8131   -4.7196    0.0000 N   0  3  0
   -1.7780   -5.3267    0.0000 O   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
  5 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  4 21  1
 21 22  1
 11 22  1
 22 23  2
 14 23  1
 18 23  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1950

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1971

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
301.33859

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1951
  MOLSOFT 08121118112D

 26 27  0  0  0  0  0  0  0  0999 V2000
    5.4992   -2.5362    0.0000 C   0  0  0
    5.2526   -1.3618    0.0000 N   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    4.0317    0.7359    0.0000 N   0  0  0
    5.4979    1.0528    0.0000 C   0  0  0
    6.2524   -0.2436    0.0000 C   0  0  0
    7.7433   -0.3919    0.0000 N   0  3  0
    8.4438    0.5824    0.0000 O   0  0  0
    8.2371   -1.4856    0.0000 O   0  5  0
    2.6003   -1.4977    0.0000 C   0  0  3
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
   -2.5988   -1.5004    0.0000 C   0  0  0
   -3.6384   -0.9011    0.0000 C   0  0  0
   -2.5984   -2.7004    0.0000 C   0  0  0
   -3.6377   -2.1009    0.0000 C   0  0  0
    0.0000    3.0008    0.0000 C   0  0  0
    1.0388    3.6015    0.0000 C   0  0  0
   -1.0394    3.6005    0.0000 C   0  0  0
   -0.0006    4.2008    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  2  6  1
  6  7  1
  7  8  2
  7  9  1
 10  3  1
 10 11  1
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 16 19  1
 19 20  1
 19 21  1
 19 22  1
 14 23  1
 23 24  1
 23 25  1
 23 26  1
M  CHG  2   7   1   9  -1
M  END
> <Name>
Molecule1951

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1972

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
361.43537

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1955
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  6 11  1
 11 12  2
  2 12  1
M  END
> <Name>
Molecule1955

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1976

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
156.22367

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1957
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -3.8939   -0.7546    0.0000 N   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -7.5385    1.3328    0.0000 Cl  0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -5.2049    2.6909    0.0000 O   0  0  0
   -7.5291   -1.3672    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 10 16  1
 16 17  2
 13 18  1
M  END
> <Name>
Molecule1957

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1978

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
283.11012

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1959
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 N   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -0.0079   -6.0003    0.0000 C   0  0  0
   -0.0080   -7.5003    0.0000 C   0  0  0
    1.0312   -8.1004    0.0000 N   0  0  0
   -1.3070   -8.2503    0.0000 C   0  0  0
   -2.6060   -7.5003    0.0000 C   0  0  0
   -2.6060   -6.0003    0.0000 C   0  0  0
   -3.6452   -5.4003    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 13 15  2
 15 16  1
 16 17  2
 11 17  1
 17 18  1
M  END
> <Name>
Molecule1959

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1980

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.30363

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1960
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  1
  9 11  2
  4 11  1
M  END
> <Name>
Molecule1960

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1981

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
191.01146

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1962
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -7.5362    8.1132    0.0000 C   0  0  0
   -6.4983    7.5109    0.0000 C   0  0  0
   -6.5006    6.0101    0.0000 C   0  0  0
   -5.2025    5.2568    0.0000 C   0  0  0
   -5.2049    3.7560    0.0000 O   0  0  0
   -3.9067    3.0027    0.0000 N   0  0  0
   -2.6071    3.7534    0.0000 O   0  0  0
   -2.6064    5.2542    0.0000 C   0  0  0
   -1.5673    5.8544    0.0000 O   0  0  0
   -3.6456    5.8544    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 C   0  0  0
   -4.9494    0.9039    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
  6 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 16 21  1
 21 22  2
 13 22  1
M  END
> <Name>
Molecule1962

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1983

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
301.33706

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1963
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.6000   -1.2000    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    1.3497    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  2  5  1
  5  6  3
M  END
> <Name>
Molecule1963

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1984

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
85.06472

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1964
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    3.0008    0.0000 C   0  0  0
    0.0000    4.2008    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5988   -1.5004    0.0000 C   0  0  0
   -3.6380   -2.1004    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  1
  6  7  3
  5  8  2
  8  9  1
  8 10  1
 10 11  1
 11 12  3
 10 13  2
  2 13  1
 13 14  1
M  END
> <Name>
Molecule1964

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1985

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
265.911

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1971
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  3
   -4.0195    1.4524    0.0000 O   0  0  0
   -3.2716    2.7526    0.0000 C   0  0  3
   -3.2542    3.9525    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  9  6  1
  9 10  1
 11 10  1
  9 11  1
 11 12  1
M  END
> <Name>
Molecule1971

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1992

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.20108

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1974
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.0446    3.6095    0.0000 O   0  5  0
   -0.9971    3.0138    0.0000 N   0  3  0
   -2.0337    3.6184    0.0000 O   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  2
  4 12  1
  8 12  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1974

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
1995

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
180.18386

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1975
  MOLSOFT 08121118112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.7876   -1.5212    0.0000 N   0  3  0
   -7.7817   -2.7212    0.0000 C   0  0  0
   -8.8299   -0.9266    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -2.6030    2.9985    0.0000 C   0  0  0
   -3.9023    3.7481    0.0000 C   0  0  0
   -3.9029    5.2481    0.0000 C   0  0  0
   -2.6041    5.9986    0.0000 C   0  0  0
   -1.3048    5.2491    0.0000 C   0  0  0
   -1.3042    3.7491    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 15 17  1
 14 18  1
 18 19  2
 11 19  1
 10 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 20 25  1
M  CHG  1  15   1
M  END
> <Name>
Molecule1975

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1996

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
329.458

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1976
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -6.2395    3.5946    0.0000 N   0  0  0
   -3.9014    3.7484    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -1.3027    3.7530    0.0000 S   0  0  0
   -1.3039    4.9530    0.0000 O   0  0  0
   -0.2627    3.1543    0.0000 O   0  0  0
   -0.2642    4.3542    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988   -1.5004    0.0000 S   0  0  0
   -3.6384   -0.9011    0.0000 O   0  0  0
   -2.5984   -2.7004    0.0000 O   0  0  0
   -3.6377   -2.1009    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
  6 12  1
 12 13  1
 13 14  2
 13 15  2
 13 16  1
  5 17  1
 17 18  2
  2 18  1
 17 19  1
 19 20  2
 19 21  2
 19 22  1
M  END
> <Name>
Molecule1976

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
1997

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
344.36348

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1979
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.8218   -2.1229    0.0000 O   0  5  0
    1.6281   -2.2462    0.0000 N   0  3  0
    1.1385   -3.3418    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 C   0  0  0
   -1.3040    3.5228    0.0000 C   0  0  0
   -1.3071    5.0236    0.0000 C   0  0  0
   -2.5206    5.8834    0.0000 C   0  0  0
   -2.0571    7.3100    0.0000 S   0  0  0
   -0.5571    7.3100    0.0000 C   0  0  0
    0.3260    8.5203    0.0000 N   0  0  0
    1.8184    8.3613    0.0000 C   0  0  0
    2.5257    9.3307    0.0000 O   0  0  0
   -0.0936    5.8834    0.0000 N   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 12 16  2
  9 16  1
  6 17  2
 17 18  1
  4 18  2
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule1979

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2000

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
265.24527

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1982
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    4.9372   -1.3609    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 N   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  9 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
M  END
> <Name>
Molecule1982

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2003

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
254.33021

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1983
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
M  END
> <Name>
Molecule1983

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2004

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
118.1311

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1986
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.7896   -2.1497    0.0000 F   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 N   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 N   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 10 15  1
M  END
> <Name>
Molecule1986

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2008

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.19578

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1987
  MOLSOFT 08121118112D

 31 32  0  0  0  0  0  0  0  0999 V2000
    9.8595   -9.2540    0.0000 C   0  0  0
    9.4817   -8.1150    0.0000 C   0  0  0
    8.0120   -7.8110    0.0000 C   0  0  0
    7.5396   -6.3865    0.0000 C   0  0  0
    6.0699   -6.0824    0.0000 C   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.4530   -2.0330    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.1812    2.6271    0.0000 C   0  0  0
    1.3808    3.5211    0.0000 O   0  0  0
    3.6500    2.9355    0.0000 C   0  0  0
    4.1182    4.3614    0.0000 C   0  0  0
    5.5870    4.6698    0.0000 C   0  0  0
    6.0553    6.0958    0.0000 C   0  0  0
    7.5241    6.4042    0.0000 C   0  0  0
    7.9923    7.8301    0.0000 C   0  0  0
    9.1667    8.0767    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
   -3.6187   -1.4919    0.0000 N   0  3  0
   -3.6251   -2.6919    0.0000 O   0  0  0
   -4.6549   -0.8867    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 14 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 13 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 11 28  1
 23 28  1
 26 29  1
 29 30  2
 29 31  1
M  CHG  2  29   1  31  -1
M  END
> <Name>
Molecule1987

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2009

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
447.59081

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule1995
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 10 19  1
 19 20  2
  7 20  1
M  END
> <Name>
Molecule1995

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2017

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
267.32238

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule1997
  MOLSOFT 08121118112D

 26 31  0  0  0  0  0  0  0  0999 V2000
    1.2169   -6.3500    0.0000 O   0  0  0
    1.2100   -5.1500    0.0000 C   0  0  3
    2.5200   -4.3800    0.0000 C   0  0  0
    2.5200   -2.8700    0.0000 C   0  0  0
    1.2100   -2.1100    0.0000 C   0  0  0
   -0.1000   -2.8900    0.0000 C   0  0  0
   -1.4100   -2.1300    0.0000 C   0  0  0
   -1.3900   -0.6000    0.0000 C   0  0  0
   -2.5400    0.1200    0.0000 C   0  0  0
   -3.8100   -0.5700    0.0000 C   0  0  0
   -5.0500    0.1200    0.0000 C   0  0  0
   -5.0500    1.5500    0.0000 C   0  0  0
   -3.8100    2.2500    0.0000 C   0  0  0
   -2.5400    1.5500    0.0000 C   0  0  0
    0.0000    1.5500    0.0000 C   0  0  0
    1.1900    2.2500    0.0000 C   0  0  0
    1.1900    3.7700    0.0000 C   0  0  0
    2.4600    4.5900    0.0000 C   0  0  0
    3.7800    3.8300    0.0000 C   0  0  0
    3.7800    2.2900    0.0000 C   0  0  0
    2.4400    1.5500    0.0000 C   0  0  0
    2.4400    0.1200    0.0000 C   0  0  0
    1.1900   -0.5700    0.0000 C   0  0  0
    0.0000    0.1200    0.0000 C   0  0  0
   -0.1000   -4.4000    0.0000 C   0  0  3
   -1.1381   -5.0019    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 16 21  1
 21 22  2
 22 23  1
  5 23  1
 23 24  2
  8 24  1
 15 24  1
 25  6  1
  2 25  1
 25 26  1
M  END
> <Name>
Molecule1997

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2019

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
336.38264

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2002
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
  -13.4803   -0.5548    0.0000 C   0  0  0
  -12.4419   -1.1564    0.0000 C   0  0  0
  -11.1406   -0.4088    0.0000 C   0  0  0
   -9.8420   -1.1611    0.0000 C   0  0  0
   -8.5406   -0.4135    0.0000 C   0  0  0
   -7.2420   -1.1658    0.0000 C   0  0  0
   -5.9406   -0.4182    0.0000 C   0  0  0
   -5.9385    0.7818    0.0000 C   0  0  0
   -6.9787    0.1839    0.0000 C   0  0  0
   -4.6420   -1.1706    0.0000 C   0  0  0
   -4.6442   -2.3706    0.0000 O   0  0  0
   -3.3407   -0.4229    0.0000 O   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  7  9  1
  7 10  1
 10 11  2
 10 12  1
 12 13  1
 14 13  1
 14 15  1
 15 16  1
 14 16  1
M  END
> <Name>
Molecule2002

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2024

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
228.32786

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2003
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 F   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 F   0  0  0
    2.6000   -1.2000    0.0000 F   0  0  0
    1.3000    1.9500    0.0000 F   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  2  6  1
M  END
> <Name>
Molecule2003

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2025

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
100.01501

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2007
  MOLSOFT 08121118112D

 24 28  0  0  0  0  0  0  0  0999 V2000
    7.5494    0.0602    0.0000 O   0  0  0
    6.3495    0.0668    0.0000 C   0  0  3
    5.5976    1.3869    0.0000 C   0  0  0
    4.0937    1.3869    0.0000 C   0  0  0
    3.3418    0.0668    0.0000 C   0  0  0
    4.0937   -1.2198    0.0000 C   0  0  0
    3.3418   -2.5064    0.0000 C   0  0  0
    1.8547   -2.5064    0.0000 C   0  0  0
    1.0861   -1.2198    0.0000 C   0  0  0
   -0.4010   -1.2198    0.0000 N   0  0  0
   -1.1529    0.0668    0.0000 C   0  0  0
   -2.6567    0.0668    0.0000 C   0  0  0
   -3.4087    1.3869    0.0000 C   0  0  0
   -2.6567    2.6735    0.0000 C   0  0  0
   -3.4087    3.9768    0.0000 C   0  0  0
   -2.6567    5.2634    0.0000 C   0  0  0
   -1.1529    5.2634    0.0000 C   0  0  0
   -0.4010    3.9768    0.0000 C   0  0  0
   -1.1529    2.6735    0.0000 C   0  0  0
   -0.4010    1.3869    0.0000 C   0  0  0
    1.0861    1.3869    0.0000 C   0  0  0
    1.8547    0.0668    0.0000 C   0  0  0
    5.5976   -1.2198    0.0000 C   0  0  3
    6.1948   -2.2606    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 14 19  1
 19 20  2
 11 20  1
 20 21  1
 21 22  2
  5 22  1
  9 22  1
 23  6  1
  2 23  1
 23 24  1
M  END
> <Name>
Molecule2007

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2029

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
313.34929

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2011
  MOLSOFT 08121118112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
    0.0031    3.0008    0.0000 O   0  0  0
    1.3039    3.7494    0.0000 C   0  0  3
    1.3065    5.2506    0.0000 C   0  0  0
    0.2687    5.8531    0.0000 O   0  0  0
    2.6201    4.3892    0.0000 O   0  0  0
    3.6220    3.2729    0.0000 C   0  0  3
    5.1120    3.4303    0.0000 C   0  0  0
    5.6002    4.5265    0.0000 O   0  0  0
    2.8700    1.9751    0.0000 C   0  0  3
    3.3563    0.8781    0.0000 O   0  0  0
    1.4033    2.2893    0.0000 C   0  0  3
    0.6474    1.6345    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  3
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  5  4  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  7 10  1
 11 10  1
 11 12  1
 12 13  1
 11 14  1
 14 15  1
 14 16  1
  7 16  1
 16 17  1
  5 18  1
 18 19  1
 18 20  1
 20 21  1
 20 22  1
  3 22  1
 22 23  1
M  END
> <Name>
Molecule2011

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2033

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
342.29648

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2013
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
   -0.9749    2.6858    0.0000 C   0  0  0
   -1.7832    1.7988    0.0000 C   0  0  3
   -3.2691    1.9709    0.0000 C   0  0  0
   -3.8948    0.6257    0.0000 C   0  0  0
   -2.7999   -0.3598    0.0000 C   0  0  0
   -2.7999   -1.8770    0.0000 C   0  0  0
   -1.4860   -2.6434    0.0000 C   0  0  0
   -0.1877   -1.8770    0.0000 C   0  0  0
    1.0949   -2.6434    0.0000 C   0  0  0
    2.4088   -1.8770    0.0000 C   0  0  0
    2.4088   -0.3598    0.0000 C   0  0  0
    3.7071    0.3910    0.0000 C   0  0  0
    3.7071    1.8770    0.0000 C   0  0  0
    2.3775    2.6434    0.0000 C   0  0  0
    1.0949    1.8770    0.0000 C   0  0  0
    1.0949    0.3910    0.0000 C   0  0  0
   -0.1877   -0.3598    0.0000 C   0  0  0
   -1.4860    0.3910    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
  8 17  1
 17 18  2
  2 18  1
  5 18  1
M  END
> <Name>
Molecule2013

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2035

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
230.30376

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2015
  MOLSOFT 08121118112D

 23 28  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    2.3383    1.3500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -3.5970    0.2893    0.0000 C   0  0  0
   -5.0956    0.2901    0.0000 C   0  0  0
   -5.8456   -1.0090    0.0000 C   0  0  0
   -7.3456   -1.0090    0.0000 C   0  0  0
   -8.0955   -2.3080    0.0000 C   0  0  0
   -7.3455   -3.6070    0.0000 C   0  0  0
   -5.8455   -3.6070    0.0000 C   0  0  0
   -5.0955   -2.3080    0.0000 C   0  0  0
   -3.5955   -2.3080    0.0000 C   0  0  0
   -2.8470   -1.0098    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -1.3857   -2.1963    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
   -1.2990    0.7500    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  2
 10 19  1
 20 19  1
 20 21  1
 22 21  1
  2 22  1
 20 22  1
 20 23  1
  5 23  1
  9 23  2
M  END
> <Name>
Molecule2015

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2037

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
302.32335

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2018
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  3
   -2.5973    1.5031    0.0000 N   0  0  0
   -2.5951    3.0039    0.0000 C   0  0  0
   -3.8916    3.7585    0.0000 C   0  0  0
   -3.8864    5.2585    0.0000 C   0  0  0
   -2.5847    6.0040    0.0000 C   0  0  0
   -1.2883    5.2495    0.0000 C   0  0  0
   -1.2935    3.7495    0.0000 C   0  0  0
   -2.5765    7.5048    0.0000 N   0  3  0
   -1.5343    8.0997    0.0000 O   0  0  0
   -3.6126    8.1102    0.0000 O   0  5  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 10 13  1
 13 14  2
 13 15  1
  5 16  1
 16 17  1
 16 18  1
  2 18  1
 18 19  1
M  CHG  2  13   1  15  -1
M  END
> <Name>
Molecule2018

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2040

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.23866

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2019
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  5  0
    2.6003   -1.4977    0.0000 N   0  3  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.3039   -3.7494    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -0.2688   -5.8520    0.0000 O   0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  0
   -2.6131   -7.4988    0.0000 C   0  0  0
   -3.9147   -8.2443    0.0000 C   0  0  0
   -5.2111   -7.4898    0.0000 C   0  0  0
   -5.2060   -5.9898    0.0000 C   0  0  0
   -3.9043   -5.2443    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2019

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2041

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
257.24144

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2021
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.8509   -5.8560    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    4.9292   -5.8600    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.8999   -0.7576    0.0000 N   0  0  0
    4.9372   -1.3609    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  6  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
M  END
> <Name>
Molecule2021

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2043

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.18729

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2025
  MOLSOFT 08121118112D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -3.6375   -0.9049    0.0000 O   0  0  0
   -2.5951   -3.0039    0.0000 O   0  0  0
   -3.8933   -3.7570    0.0000 N   0  0  0
   -3.8912   -5.2578    0.0000 O   0  0  0
   -5.1894   -6.0109    0.0000 C   0  0  0
   -5.1872   -7.5117    0.0000 C   0  0  0
   -6.4836   -8.2663    0.0000 C   0  0  0
   -6.4784   -9.7663    0.0000 C   0  0  0
   -5.1768  -10.5118    0.0000 C   0  0  0
   -3.8804   -9.7573    0.0000 C   0  0  0
   -3.8856   -8.2573    0.0000 C   0  0  0
   -5.1959   -3.0115    0.0000 C   0  0  0
   -5.2001   -1.8115    0.0000 O   0  0  0
   -6.4933   -3.7661    0.0000 C   0  0  0
   -7.7963   -3.0229    0.0000 C   0  0  0
   -9.0914   -3.7797    0.0000 C   0  0  0
   -9.0836   -5.2796    0.0000 C   0  0  0
   -7.7807   -6.0229    0.0000 C   0  0  0
   -6.4855   -5.2661    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  8 10  1
 10 11  2
 10 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
 13 22  1
 22 23  2
 22 24  1
 24 25  2
 25 26  1
 26 27  2
 27 28  1
 28 29  2
 24 29  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2025

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2047

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
392.36154

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2026
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 S   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
M  END
> <Name>
Molecule2026

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2048

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
125.19148

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2035
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.0178   -4.7292    0.0000 C   0  0  0
    1.7978   -3.5496    0.0000 O   0  0  0
    2.9374   -2.5729    0.0000 C   0  0  0
    4.0691   -2.9718    0.0000 O   0  0  0
    2.6690   -1.1314    0.0000 C   0  0  3
    3.3508    0.0290    0.0000 O   0  0  0
    2.6690    1.2040    0.0000 C   0  0  3
    2.0701    0.1641    0.0000 C   0  0  0
    1.2910    1.2040    0.0000 C   0  0  3
    0.6921    2.2438    0.0000 C   0  0  0
    0.6092    0.0290    0.0000 O   0  0  0
    1.2910   -1.1314    0.0000 C   0  0  0
    0.6949   -2.1729    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  5  3  1
  5  6  1
  7  6  1
  5  7  1
  7  8  1
  7  9  1
  9 10  1
  9 11  1
 11 12  1
  5 12  1
 12 13  2
M  END
> <Name>
Molecule2035

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2057

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
186.162

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2036
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
   -7.7659   -3.0362    0.0000 O   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -5.3950   -4.4193    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  5 18  1
 18 19  1
  8 19  1
 19 20  2
 11 20  1
 15 20  1
  6 21  1
  2 21  1
 21 22  2
M  END
> <Name>
Molecule2036

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2058

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
282.29219

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2040
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.2387    0.8917    0.0000 O   0  0  0
   -5.2024    2.6932    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 12 14  1
  9 15  1
 15 16  2
  6 16  1
M  END
> <Name>
Molecule2040

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2062

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
218.2054

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2041
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
    3.6681    2.0000    0.0000 O   0  0  0
    3.6700    0.8000    0.0000 C   0  0  0
    5.0100    0.0300    0.0000 C   0  0  0
    5.0100   -1.5000    0.0000 C   0  0  0
    2.3400   -1.5000    0.0000 C   0  0  0
    0.9900   -2.2700    0.0000 C   0  0  0
    0.9900   -3.8100    0.0000 C   0  0  0
   -1.6700   -3.8100    0.0000 C   0  0  0
   -1.6700   -2.2700    0.0000 C   0  0  0
   -0.3300   -1.5000    0.0000 C   0  0  0
   -0.3300    0.0300    0.0000 C   0  0  0
    0.9900    0.8000    0.0000 C   0  0  0
    0.9900    2.3500    0.0000 C   0  0  0
   -0.3300    3.1100    0.0000 C   0  0  0
   -1.6700    2.3500    0.0000 C   0  0  0
   -3.0000    3.1100    0.0000 C   0  0  0
   -4.3300    2.3500    0.0000 C   0  0  0
   -4.3300    0.8000    0.0000 C   0  0  0
   -3.0000    0.0300    0.0000 C   0  0  0
   -1.6700    0.8000    0.0000 C   0  0  0
    2.3400    0.0300    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  1
  6 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 11 20  1
 15 20  1
 12 21  2
  2 21  1
  5 21  1
M  END
> <Name>
Molecule2041

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2063

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
272.34043

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2045
  MOLSOFT 08121118112D

 14 13  0  0  0  0  0  0  0  0999 V2000
   11.6999    1.9500    0.0000 N   0  0  0
   11.6999    0.7500    0.0000 C   0  0  3
   10.3999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.0393    0.5997    0.0000 O   0  0  0
   12.9999   -1.2000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  2 12  1
 12 13  2
 12 14  1
M  END
> <Name>
Molecule2045

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2067

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
200.23494

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2050
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
  9 18  1
 18 19  2
  6 19  1
M  END
> <Name>
Molecule2050

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2072

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
253.2958

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2052
  MOLSOFT 08121118112D

 22 27  0  0  0  0  0  0  0  0999 V2000
    3.2096    1.8773    0.0000 C   0  0  0
    1.9379    2.6646    0.0000 C   0  0  0
    0.6258    1.8773    0.0000 C   0  0  0
   -0.6460    2.6646    0.0000 C   0  0  0
   -1.9177    1.8773    0.0000 C   0  0  0
   -3.2298    2.6646    0.0000 C   0  0  0
   -4.5015    1.8773    0.0000 C   0  0  0
   -4.5015    0.3432    0.0000 C   0  0  0
   -3.2298   -0.3634    0.0000 C   0  0  0
   -3.2298   -1.8975    0.0000 C   0  0  0
   -1.9177   -2.6242    0.0000 C   0  0  0
   -0.6460   -1.8975    0.0000 C   0  0  0
    0.6258   -2.6242    0.0000 C   0  0  0
    1.9379   -1.8975    0.0000 C   0  0  0
    3.2096   -2.6242    0.0000 C   0  0  0
    4.5217   -1.8975    0.0000 C   0  0  0
    4.5217   -0.3634    0.0000 C   0  0  0
    3.2096    0.3432    0.0000 C   0  0  0
    1.9379   -0.3634    0.0000 C   0  0  0
    0.6258    0.3432    0.0000 C   0  0  0
   -0.6460   -0.3634    0.0000 C   0  0  0
   -1.9177    0.3432    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  1 18  1
 18 19  1
 14 19  1
 19 20  2
  3 20  1
 20 21  1
 12 21  1
 21 22  2
  5 22  1
  9 22  1
M  END
> <Name>
Molecule2052

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2074

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
278.34655

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2054
  MOLSOFT 08121118112D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -4.6549    0.8867    0.0000 O   0  5  0
   -3.6187    1.4919    0.0000 N   0  3  0
   -3.6251    2.6919    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.1812    2.6271    0.0000 N   0  0  0
    3.6500    2.9355    0.0000 C   0  0  0
    4.4505    2.0415    0.0000 O   0  0  0
    4.1182    4.3614    0.0000 C   0  0  0
    5.5858    4.6718    0.0000 C   0  0  0
    6.0509    6.0979    0.0000 C   0  0  0
    5.0484    7.2137    0.0000 C   0  0  0
    3.5808    6.9034    0.0000 C   0  0  0
    3.1158    5.4773    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    1.3877   -3.5218    0.0000 O   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.1295   -4.3524    0.0000 C   0  0  0
    5.5991   -4.6533    0.0000 C   0  0  0
    6.5944   -3.5310    0.0000 C   0  0  0
    6.1201   -2.1080    0.0000 C   0  0  0
    4.6506   -1.8071    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 10 20  1
  7 20  1
 20 21  2
  4 21  1
  8 22  1
 22 23  2
 22 24  1
 24 25  2
 25 26  1
 26 27  2
 27 28  1
 28 29  2
 24 29  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2054

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2076

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
403.41062

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2056
  MOLSOFT 08121118112D

 20 24  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  3
   -3.8917   -2.2500    0.0000 O   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  3
   -1.2990   -3.7500    0.0000 C   0  0  0
   -1.2990   -5.2500    0.0000 C   0  0  0
    0.0000   -6.0000    0.0000 C   0  0  0
    0.0000   -7.5000    0.0000 C   0  0  0
    1.2991   -8.2500    0.0000 C   0  0  0
    2.5981   -7.5000    0.0000 C   0  0  0
    2.5981   -6.0000    0.0000 C   0  0  0
    1.2991   -5.2500    0.0000 C   0  0  0
    1.2991   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  7  6  1
  7  8  1
  9  8  1
  7  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  2
 10 19  1
 19 20  1
  2 20  1
  6 20  2
M  END
> <Name>
Molecule2056

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2078

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
258.31385

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2058
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -1.0666   -3.0480    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  3
    0.4556    3.2160    0.0000 O   0  0  0
    2.8078    3.3928    0.0000 C   0  0  3
    2.8126    4.5928    0.0000 O   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  2
 12 11  1
 12 13  1
 12 14  1
 14 15  1
 14 16  1
 16 17  2
 17 18  1
 11 18  1
 18 19  2
 19 20  1
 20 21  2
  2 21  1
 10 21  1
M  END
> <Name>
Molecule2058

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2080

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.32914

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2062
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -3.0008    0.0000 C   0  0  0
    1.3002   -3.7488    0.0000 C   0  0  0
    1.3026   -5.2488    0.0000 C   0  0  0
    0.0048   -6.0009    0.0000 C   0  0  0
    0.0067   -7.2009    0.0000 N   0  0  0
   -1.2955   -5.2529    0.0000 C   0  0  0
   -1.2978   -3.7529    0.0000 C   0  0  0
   -2.3380   -3.1546    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
  9 15  1
 15 16  1
M  END
> <Name>
Molecule2062

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2084

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
212.29024

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2069
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -3.8813   -1.2189    0.0000 C   0  0  0
   -3.8773   -0.0189    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 P   0  0  0
   -2.5784    1.9482    0.0000 S   0  0  0
   -2.6111   -0.7486    0.0000 O   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
  3 13  1
M  END
> <Name>
Molecule2069

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2091

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
216.19402

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2072
  MOLSOFT 08121118112D

 27 28  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  3
   -3.6375   -0.9049    0.0000 C   0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0
   -3.8933   -3.7570    0.0000 C   0  0  3
   -5.1928   -3.0062    0.0000 C   0  0  0
   -5.1932   -1.8062    0.0000 C   0  0  0
   -3.8912   -5.2578    0.0000 C   0  0  0
   -5.1876   -6.0124    0.0000 C   0  0  0
   -5.1824   -7.5124    0.0000 C   0  0  0
   -3.8808   -8.2579    0.0000 C   0  0  0
   -3.8725   -9.7587    0.0000 C   0  0  0
   -2.5691  -10.5028    0.0000 N   0  3  0
   -2.5624  -11.7028    0.0000 C   0  0  0
   -1.5330   -9.8974    0.0000 C   0  0  0
   -1.5266  -11.0972    0.0000 C   0  0  0
   -2.5843   -7.5034    0.0000 C   0  0  0
   -2.5895   -6.0034    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 11  9  1
 11 12  1
 11 13  1
 14 13  1
 14 15  1
 15 16  1
 14 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  1
 22 23  1
 22 24  1
 22 25  1
 20 26  1
 26 27  2
 17 27  1
M  CHG  1  22   1
M  END
> <Name>
Molecule2072

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2094

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
366.6025

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2079
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
M  END
> <Name>
Molecule2079

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2101

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
138.1638

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2081
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    6.4838   -9.4648    0.0000 C   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
M  END
> <Name>
Molecule2081

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2103

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
206.28081

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2082
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.9395   -1.3433    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 O   0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0
   -2.6005    2.9949    0.0000 C   0  0  0
   -3.9021    3.7404    0.0000 C   0  0  0
   -3.9073    5.2404    0.0000 C   0  0  0
   -4.9486    5.8368    0.0000 Cl  0  0  0
   -2.6108    5.9949    0.0000 C   0  0  0
   -1.3092    5.2494    0.0000 C   0  0  0
   -0.2721    5.8530    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
  9 15  1
 15 16  1
  7 17  2
 17 18  1
 18 19  2
  5 19  1
 19 20  1
 20 21  2
 20 22  1
M  CHG  2  20   1  22  -1
M  END
> <Name>
Molecule2082

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2104

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
342.13096

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2083
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  6  8  1
  8  9  1
  8 10  2
  2 10  1
M  END
> <Name>
Molecule2083

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2105

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
177.03124

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2090
  MOLSOFT 08121118112D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.9372   -1.3609    0.0000 C   0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8895   -6.4578    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -6.4994   -0.4568    0.0000 Cl  0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -4.1612    3.5933    0.0000 Cl  0  0  0
   -9.0967    3.7462    0.0000 N   0  3  0
   -9.0951    4.9462    0.0000 O   0  0  0
  -10.1370    3.1480    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  3
  3  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 11 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  2
 20 21  1
 21 22  2
 16 22  1
 22 23  1
 20 24  1
 24 25  2
 24 26  1
M  CHG  2  24   1  26  -1
M  END
> <Name>
Molecule2090

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2112

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
392.23929

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2097
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -4.6549    0.8867    0.0000 N   0  0  0
   -3.6187    1.4919    0.0000 C   0  0  0
   -3.6251    2.6919    0.0000 N   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
    4.0872    0.0382    0.0000 C   0  0  0
    4.6738    1.0851    0.0000 N   0  0  0
    4.7008   -0.9930    0.0000 N   0  0  0
  1  2  2  3
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
  7 11  1
 11 12  2
  4 12  1
  9 13  1
 13 14  2  3
 13 15  1
M  END
> <Name>
Molecule2097

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2119

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
201.22784

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2100
  MOLSOFT 08121118112D

 38 40  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
    0.0031    3.0008    0.0000 C   0  0  0
    1.0432    3.5994    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  3
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 O   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  3
   -6.4939   -0.7591    0.0000 O   0  0  0
   -7.7903   -1.5136    0.0000 C   0  0  3
   -7.7820   -3.0144    0.0000 C   0  0  0
   -6.4786   -3.7585    0.0000 O   0  0  0
   -6.4704   -5.2593    0.0000 C   0  0  3
   -7.7668   -6.0139    0.0000 O   0  0  0
   -7.7616   -7.5139    0.0000 C   0  0  3
   -9.0603   -8.2662    0.0000 C   0  0  0
  -10.1007   -7.6683    0.0000 O   0  0  0
   -6.4599   -8.2594    0.0000 C   0  0  3
   -6.4557   -9.4594    0.0000 O   0  0  0
   -5.1635   -7.5048    0.0000 C   0  0  3
   -4.1222   -8.1012    0.0000 O   0  0  0
   -5.1687   -6.0049    0.0000 C   0  0  3
   -4.1316   -5.4013    0.0000 O   0  0  0
   -9.0919   -0.7681    0.0000 C   0  0  3
  -10.3906   -1.5204    0.0000 O   0  0  0
  -11.4311   -0.9225    0.0000 C   0  0  0
   -9.0971    0.7319    0.0000 C   0  0  3
  -10.1384    1.3283    0.0000 O   0  0  0
   -7.8007    1.4864    0.0000 C   0  0  3
   -7.8049    2.6864    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  5  8  1
  8  9  1
  9 10  1
 10 11  1
 12 11  1
 12 13  1
 14 13  1
 14 15  1
 15 16  1
 17 16  1
 17 18  1
 19 18  1
 19 20  1
 20 21  1
 19 22  1
 22 23  1
 22 24  1
 24 25  1
 24 26  1
 17 26  1
 26 27  1
 14 28  1
 28 29  1
 29 30  1
 28 31  1
 31 32  1
 31 33  1
 12 33  1
 33 34  1
  8 35  1
 35 36  1
 35 37  1
  3 37  1
 37 38  1
M  END
> <Name>
Molecule2100

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2122

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
558.57057

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2105
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
   -1.0335   -4.9508    0.0000 Br  0  0  0
   -1.1637   -3.7578    0.0000 C   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  0
   -3.6811    0.3133    0.0000 C   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    1.1095   -0.5221    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
  3 17  1
 17 18  2
  6 18  1
 10 18  1
M  END
> <Name>
Molecule2105

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2127

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
295.17323

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2106
  MOLSOFT 08121118112D

 31 34  0  0  0  0  0  0  0  0999 V2000
   -4.6549    0.8867    0.0000 O   0  5  0
   -3.6187    1.4919    0.0000 N   0  3  0
   -3.6251    2.6919    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.1812    2.6271    0.0000 N   0  0  0
    3.6500    2.9355    0.0000 C   0  0  0
    4.4505    2.0415    0.0000 O   0  0  0
    4.1182    4.3614    0.0000 C   0  0  0
    5.5858    4.6718    0.0000 C   0  0  0
    6.0509    6.0979    0.0000 C   0  0  0
    5.0484    7.2137    0.0000 C   0  0  0
    5.4204    8.3546    0.0000 Cl  0  0  0
    3.5808    6.9034    0.0000 C   0  0  0
    3.1158    5.4773    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    1.3877   -3.5218    0.0000 O   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.1295   -4.3524    0.0000 C   0  0  0
    5.5991   -4.6533    0.0000 C   0  0  0
    6.5944   -3.5310    0.0000 C   0  0  0
    7.7700   -3.7717    0.0000 Cl  0  0  0
    6.1201   -2.1080    0.0000 C   0  0  0
    4.6506   -1.8071    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  2
 14 20  1
 10 21  1
  7 21  1
 21 22  2
  4 22  1
  8 23  1
 23 24  2
 23 25  1
 25 26  2
 26 27  1
 27 28  2
 28 29  1
 28 30  1
 30 31  2
 25 31  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2106

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2128

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
472.30074

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2107
  MOLSOFT 08121118112D

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
    2.5972    1.5031    0.0000 N   0  0  0
    2.5951    3.0039    0.0000 N   0  3  0
    1.5548    3.6021    0.0000 O   0  5  0
    3.8933    3.7570    0.0000 C   0  0  0
    3.8933    5.2571    0.0000 C   0  0  0
    5.1924    6.0071    0.0000 C   0  0  0
    6.4914    5.2571    0.0000 C   0  0  0
    7.5306    5.8572    0.0000 C   0  0  0
    6.4915    3.7571    0.0000 C   0  0  0
    5.1925    3.0071    0.0000 C   0  0  0
    7.7897    3.0041    0.0000 N   0  3  0
    7.7880    1.8041    0.0000 O   0  0  0
    8.8300    3.6023    0.0000 O   0  5  0
    5.1892    7.5079    0.0000 N   0  3  0
    4.1491    8.1064    0.0000 O   0  0  0
    6.2274    8.1098    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
  5 11  1
 11 12  2
 11 13  1
  3 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 20 22  1
 22 23  2
 17 23  1
 22 24  1
 24 25  2
 24 26  1
 19 27  1
 27 28  2
 27 29  1
M  CHG  8   8   1  10  -1  11   1  13  -1  15   1  16  -1  24   1  26  -1
M  CHG  2  27   1  29  -1
M  END
> <Name>
Molecule2107

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2129

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
406.26399

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
4

> <triazene_Count>
0

$$$$
Molecule2108
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    5.1001    1.3484    0.0000 C   0  0  0
    5.1593    0.1499    0.0000 C   0  0  3
    3.8979   -0.6634    0.0000 N   0  0  0
    2.5625    0.0216    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2696   -1.9496    0.0000 O   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  3
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
    3.9689   -2.1625    0.0000 N   0  0  0
    2.9596   -2.8116    0.0000 O   0  0  0
    6.4947   -0.5351    0.0000 C   0  0  0
    7.5033    0.1151    0.0000 O   0  0  0
    6.5540   -1.7336    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  5  7  1
  7  8  1
  9  8  1
  9 10  1
  9 11  1
 11 12  1
 11 13  1
  5 13  1
 13 14  1
  3 15  1
 15 16  2
  2 17  1
 17 18  2
 17 19  1
M  END
> <Name>
Molecule2108

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2130

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
278.25912

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2109
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
M  END
> <Name>
Molecule2109

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2131

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
134.17355

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2110
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
  6 14  1
 14 15  2
  3 15  1
M  END
> <Name>
Molecule2110

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2132

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.2206

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2119
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
   -1.1900    2.4643    0.0000 O   0  0  0
   -1.1900    1.2643    0.0000 C   0  0  0
   -2.4692    0.4909    0.0000 C   0  0  0
   -3.7781    1.2643    0.0000 C   0  0  0
   -5.0722    0.4909    0.0000 C   0  0  0
   -5.0722   -1.0115    0.0000 C   0  0  0
   -3.7781   -1.7552    0.0000 C   0  0  0
   -3.7781   -3.2427    0.0000 C   0  0  0
   -2.4692   -3.9864    0.0000 C   0  0  0
   -1.1751   -3.2427    0.0000 C   0  0  0
   -1.1751   -1.7552    0.0000 C   0  0  0
    0.0892   -1.0115    0.0000 C   0  0  0
    1.3982   -1.7552    0.0000 C   0  0  0
    2.6774   -1.0115    0.0000 C   0  0  0
    2.6774    0.4909    0.0000 C   0  0  0
    4.0013    1.2346    0.0000 C   0  0  0
    4.0161    2.7221    0.0000 C   0  0  0
    2.7072    3.5104    0.0000 C   0  0  0
    1.3982    2.7667    0.0000 C   0  0  0
    1.3982    1.2643    0.0000 C   0  0  0
    0.0892    0.4909    0.0000 C   0  0  0
   -2.4692   -1.0115    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 15 20  1
 20 21  2
  2 21  1
 12 21  1
 11 22  2
  3 22  1
  7 22  1
M  END
> <Name>
Molecule2119

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2141

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
280.31937

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2120
  MOLSOFT 08121118112D

 25 29  0  0  0  0  0  0  0  0999 V2000
    4.6521   -5.3795    0.0000 C   0  0  0
    4.6530   -4.1795    0.0000 O   0  0  0
    3.3544   -3.4270    0.0000 C   0  0  0
    2.0308   -4.1885    0.0000 C   0  0  0
    0.7434   -3.4088    0.0000 C   0  0  0
    0.7615   -1.9039    0.0000 C   0  0  0
   -0.5077   -1.1423    0.0000 C   0  0  0
   -0.5077    0.3445    0.0000 C   0  0  0
   -1.7951    1.0879    0.0000 C   0  0  0
   -3.1006    0.3445    0.0000 C   0  0  0
   -4.3880    1.0879    0.0000 C   0  0  0
   -5.8204    0.6346    0.0000 O   0  0  0
   -6.6907    1.8495    0.0000 C   0  0  0
   -5.8204    3.0643    0.0000 O   0  0  0
   -4.3880    2.6110    0.0000 C   0  0  0
   -3.1006    3.3544    0.0000 C   0  0  0
   -1.7951    2.6110    0.0000 C   0  0  0
   -0.5077    3.3544    0.0000 C   0  0  0
    0.7978    2.6110    0.0000 C   0  0  0
    0.7978    1.0879    0.0000 N   0  3  0
    2.0671    0.3264    0.0000 C   0  0  0
    2.0489   -1.1605    0.0000 C   0  0  0
    3.3726   -1.9401    0.0000 C   0  0  0
    4.6879   -1.2176    0.0000 O   0  0  0
    5.7144   -1.8392    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 11 15  2
 15 16  1
 16 17  2
  9 17  1
 17 18  1
 18 19  1
 19 20  1
  8 20  1
 20 21  2
 21 22  1
  6 22  1
 22 23  2
  3 23  1
 23 24  1
 24 25  1
M  CHG  1  20   1
M  END
> <Name>
Molecule2120

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2142

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
336.36122

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2125
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -5.2209   -2.4390    0.0000 O   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  3
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
    0.8212   -1.8067    0.0000 C   0  0  0
    0.8030   -0.3650    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  0
    3.2968    3.7367    0.0000 O   0  0  0
    2.0440    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  3
   -2.9356   -3.7732    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 13 15  1
 10 15  1
 15 16  2
 16 17  1
 17 18  2
  5 18  1
  9 18  1
 19  6  1
  2 19  1
 19 20  1
M  END
> <Name>
Molecule2125

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2147

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
266.29126

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2128
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.3280    5.0256    0.0000 C   0  0  0
    2.3137    3.8257    0.0000 O   0  0  0
    1.0055    3.0900    0.0000 C   0  0  0
   -0.0267    3.7021    0.0000 O   0  0  0
    0.9876    1.5922    0.0000 C   0  0  3
    2.1968    0.6852    0.0000 C   0  0  0
    1.7333   -0.7256    0.0000 S   0  0  0
    0.2217   -0.7054    0.0000 C   0  0  3
   -0.2419    0.7054    0.0000 N   0  0  0
   -1.7333    0.7457    0.0000 C   0  0  0
   -2.4279    1.7243    0.0000 O   0  0  0
   -2.1968   -0.7054    0.0000 C   0  0  0
   -0.9876   -1.5720    0.0000 C   0  0  0
   -0.9876   -2.7720    0.0000 Cl  0  0  0
   -3.3360   -1.0828    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  2
  5  3  1
  5  6  1
  6  7  1
  8  7  1
  8  9  1
  5  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  2
  8 13  1
 13 14  1
 12 15  1
M  END
> <Name>
Molecule2128

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2150

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.11708

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2130
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 F   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  2
  3  9  1
  9 10  1
 10 11  2
 10 12  1
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule2130

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2152

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
171.12584

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2131
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -1.4205   -7.4284    0.0000 O   0  0  0
   -0.9182   -6.3386    0.0000 C   0  0  0
   -1.7823   -5.1146    0.0000 C   0  0  0
   -1.3024   -3.6934    0.0000 O   0  0  0
   -2.5059   -2.8197    0.0000 C   0  0  0
   -3.7293   -3.6655    0.0000 C   0  0  0
   -3.2822   -5.0973    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 N   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  3  7  2
  5  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 13 18  1
 18 19  2
 19 20  1
  8 20  2
 12 20  1
M  END
> <Name>
Molecule2131

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2153

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
264.27868

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2132
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.5190    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -2.5225   -2.8202    0.0000 C   0  0  0
   -1.4959   -3.4415    0.0000 O   0  0  0
   -3.8372   -3.5442    0.0000 O   0  0  0
   -3.8685   -5.0447    0.0000 C   0  0  0
   -5.1832   -5.7686    0.0000 C   0  0  0
   -5.2083   -6.9684    0.0000 Cl  0  0  0
   -3.7006   -0.6045    0.0000 N   0  3  0
   -3.7006    0.8244    0.0000 N   0  0  0
   -2.4915    1.5389    0.0000 N   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
   -4.7428   -1.1993    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  1
  9 10  1
  4 11  1
 11 12  2
 12 13  1
 13 14  2
  3 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  2 20  1
 15 20  1
 11 21  1
M  CHG  2  11   1  21  -1
M  END
> <Name>
Molecule2132

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2154

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
306.70443

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2133
  MOLSOFT 08121118112D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -5.5270    0.5841    0.0000 C   0  0  0
   -4.3400    0.7600    0.0000 C   0  0  0
   -3.7800    2.1600    0.0000 C   0  0  0
   -2.2900    2.3700    0.0000 C   0  0  0
   -1.3700    1.1800    0.0000 C   0  0  0
    0.0800    1.3900    0.0000 C   0  0  0
    1.0100    0.2000    0.0000 C   0  0  0
    0.4400   -1.1500    0.0000 C   0  0  0
    1.3700   -2.3400    0.0000 C   0  0  0
    2.8500   -2.1400    0.0000 C   0  0  0
    3.4200   -0.7500    0.0000 C   0  0  0
    4.9100   -0.5400    0.0000 C   0  0  0
    5.4900    0.8300    0.0000 C   0  0  0
    4.5400    2.0000    0.0000 C   0  0  0
    3.0600    1.8000    0.0000 C   0  0  0
    2.5000    0.4100    0.0000 C   0  0  0
   -1.0100   -1.3600    0.0000 C   0  0  0
   -2.0400   -2.7400    0.0000 C   0  0  3
   -3.6300   -2.0900    0.0000 C   0  0  0
   -3.4200   -0.3900    0.0000 C   0  0  0
   -1.9300   -0.1800    0.0000 C   0  0  0
   -1.6438   -4.1814    0.0000 O   0  0  0
   -2.6976   -5.2501    0.0000 S   0  0  0
   -2.3796   -6.4072    0.0000 O   0  0  0
   -3.8587   -4.9474    0.0000 O   0  0  0
   -3.5405   -6.1042    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  7 16  1
 11 16  1
  8 17  2
 18 17  1
 18 19  1
 19 20  1
  2 20  1
 20 21  2
  5 21  1
 17 21  1
 18 22  1
 22 23  1
 23 24  2
 23 25  2
 23 26  1
M  END
> <Name>
Molecule2133

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2155

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
364.41433

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2134
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 11 13  1
 13 14  2
 13 15  1
M  CHG  2  13   1  15  -1
M  END
> <Name>
Molecule2134

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2156

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
209.19864

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2135
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
M  END
> <Name>
Molecule2135

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2157

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
144.17322

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2140
  MOLSOFT 08121118112D

 35 38  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -1.2667    6.0029    0.0000 C   0  0  0
   -1.2652    7.5002    0.0000 C   0  0  0
   -2.5792    8.2501    0.0000 C   0  0  0
   -3.8764    7.5027    0.0000 C   0  0  0
   -5.1721    8.2526    0.0000 C   0  0  0
   -6.4692    7.5052    0.0000 C   0  0  0
   -6.4706    6.0079    0.0000 C   0  0  0
   -5.1749    5.2580    0.0000 C   0  0  0
   -3.8778    6.0054    0.0000 C   0  0  0
   -2.5866    9.7509    0.0000 S   0  0  0
   -1.5508   10.3568    0.0000 O   0  0  0
   -3.6290   10.3454    0.0000 O   0  0  0
   -2.5932   10.9509    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.9106   -1.4992    0.0000 S   0  0  0
   -3.9112   -2.6992    0.0000 O   0  0  0
   -4.9497   -0.8990    0.0000 O   0  0  0
   -4.9500   -2.0989    0.0000 O   0  0  0
    3.8926   -1.4991    0.0000 S   0  0  0
    4.9322   -0.8997    0.0000 O   0  0  0
    3.8923   -2.6991    0.0000 O   0  0  0
    4.9316   -2.0996    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  6 15  1
 10 15  1
  9 16  1
 16 17  2
 16 18  2
 16 19  1
  3 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 20 25  1
 25 26  1
 26 27  2
  2 27  1
 27 28  1
 28 29  2
 28 30  2
 28 31  1
 23 32  1
 32 33  2
 32 34  2
 32 35  1
M  END
> <Name>
Molecule2140

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2162

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
538.52756

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2144
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
   -3.0792   -0.5827    0.0000 O   0  0  0
   -2.0388   -1.1808    0.0000 C   0  0  0
   -2.0370   -2.3808    0.0000 O   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 O   0  0  0
    0.0000    0.8660    0.0000 C   0  0  3
    0.0032    2.3561    0.0000 C   0  0  0
    1.0433    2.9545    0.0000 O   0  0  0
   -1.0349    2.9580    0.0000 O   0  0  0
  1  2  1
  2  3  2
  4  2  1
  4  5  1
  6  5  1
  4  6  1
  6  7  1
  7  8  2
  7  9  1
M  END
> <Name>
Molecule2144

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2166

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
132.07155

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2147
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  6  8  1
  8  9  2
  2  9  1
  9 10  1
M  END
> <Name>
Molecule2147

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2169

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.44642

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2148
  MOLSOFT 08121118112D

 23 28  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.5981    1.5000    0.0000 C   0  0  0
    3.6373    0.9000    0.0000 O   0  0  0
    2.5981    3.0000    0.0000 C   0  0  0
    1.2990    3.7500    0.0000 C   0  0  0
    1.2990    5.2500    0.0000 C   0  0  0
    0.0000    6.0000    0.0000 C   0  0  0
   -1.2991    5.2500    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -2.5923   -1.5110    0.0000 C   0  0  0
   -2.5918   -3.0110    0.0000 C   0  0  0
   -1.2926   -3.7606    0.0000 C   0  0  0
    0.0063   -3.0102    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
   -1.3855   -2.1997    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
  3 15  1
 15 16  2
  7 16  1
 11 16  1
 17 14  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 22 21  1
 22  2  1
 17 22  1
 22 23  1
 17 23  1
M  END
> <Name>
Molecule2148

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2170

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
304.33923

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2149
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    3.6439    3.3611    0.0000 O   0  0  0
    3.0300    2.3300    0.0000 C   0  0  3
    1.6300    2.3600    0.0000 C   0  0  0
    0.9300    1.1400    0.0000 C   0  0  0
   -0.4400    0.8600    0.0000 C   0  0  0
   -1.6400    1.5400    0.0000 C   0  0  0
   -2.8200    0.8500    0.0000 C   0  0  0
   -4.0400    1.5300    0.0000 C   0  0  0
   -5.2400    0.8500    0.0000 C   0  0  0
   -5.2400   -0.9600    0.0000 C   0  0  0
   -4.0100   -1.6600    0.0000 C   0  0  0
   -2.8200   -0.9500    0.0000 C   0  0  0
   -1.6200   -1.6600    0.0000 C   0  0  0
   -0.4200   -0.9500    0.0000 C   0  0  0
    0.9200   -1.2600    0.0000 C   0  0  0
    1.6100   -2.4500    0.0000 C   0  0  0
    2.9900   -2.4800    0.0000 C   0  0  0
    3.7100   -1.2800    0.0000 C   0  0  0
    3.0200    0.0000    0.0000 C   0  0  0
    3.7200    1.1200    0.0000 C   0  0  3
    4.9198    1.0958    0.0000 O   0  0  0
    1.6200    0.0000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  2
  5 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 20 19  1
  2 20  1
 20 21  1
 19 22  2
  4 22  1
 15 22  1
M  END
> <Name>
Molecule2149

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2171

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
286.32396

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2153
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -4.0376    2.5780    0.0000 O   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  0
   -3.6811    0.3133    0.0000 C   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    1.1095   -0.5221    0.0000 C   0  0  0
    4.4807   -2.5574    0.0000 N   0  3  0
    4.8419   -3.7017    0.0000 O   0  0  0
    5.2914   -1.6726    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
  5 16  1
 16 17  2
  8 17  1
 12 17  1
 13 18  1
 18 19  2
 18 20  1
M  CHG  2  18   1  20  -1
M  END
> <Name>
Molecule2153

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2175

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
263.24755

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2154
  MOLSOFT 08121118112D

 23 28  0  0  0  0  0  0  0  0999 V2000
   -4.5881    2.6419    0.0000 O   0  0  0
   -3.5500    2.0400    0.0000 C   0  0  0
   -2.2400    2.7900    0.0000 C   0  0  0
   -0.9900    2.0400    0.0000 C   0  0  0
    0.2700    2.7900    0.0000 C   0  0  0
    1.5200    2.0800    0.0000 C   0  0  0
    1.5200    0.6100    0.0000 C   0  0  0
    2.8700   -0.1400    0.0000 C   0  0  0
    4.0900    0.6500    0.0000 C   0  0  0
    5.4100    0.0000    0.0000 C   0  0  0
    5.3800   -1.6100    0.0000 C   0  0  0
    4.1300   -2.3100    0.0000 C   0  0  0
    2.8700   -1.5700    0.0000 C   0  0  0
    0.3100   -1.5700    0.0000 C   0  0  0
   -0.9400   -2.3100    0.0000 C   0  0  0
   -2.2000   -1.6100    0.0000 C   0  0  0
   -3.5000   -2.3100    0.0000 C   0  0  0
   -4.7600   -1.6500    0.0000 C   0  0  0
   -4.7600   -0.1400    0.0000 C   0  0  0
   -3.5500    0.5600    0.0000 C   0  0  0
   -2.2400   -0.1400    0.0000 C   0  0  0
   -0.9900    0.6100    0.0000 C   0  0  0
    0.3100   -0.1000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
  2 20  1
 20 21  2
 16 21  1
 21 22  1
  4 22  1
 22 23  2
  7 23  1
 14 23  1
M  END
> <Name>
Molecule2154

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2176

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
292.33007

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2156
  MOLSOFT 08121118112D

 25 28  0  0  0  0  0  0  0  0999 V2000
    6.0472    0.2515    0.0000 C   0  0  0
    5.0106   -0.3530    0.0000 O   0  0  0
    3.7071    0.3910    0.0000 C   0  0  0
    3.7071    1.8770    0.0000 C   0  0  0
    2.3775    2.6434    0.0000 C   0  0  0
    1.0949    1.8770    0.0000 C   0  0  0
    1.0949    0.3910    0.0000 C   0  0  0
    2.4088   -0.3598    0.0000 C   0  0  0
    2.4088   -1.8770    0.0000 C   0  0  0
    1.0949   -2.6434    0.0000 C   0  0  0
   -0.1877   -1.8770    0.0000 C   0  0  0
   -1.4860   -2.6434    0.0000 C   0  0  0
   -2.7999   -1.8770    0.0000 C   0  0  0
   -2.7999   -0.3598    0.0000 C   0  0  0
   -3.8948    0.6257    0.0000 O   0  0  0
   -3.2691    1.9709    0.0000 C   0  0  0
   -1.7832    1.7988    0.0000 O   0  0  0
   -1.4860    0.3910    0.0000 C   0  0  0
   -0.1877   -0.3598    0.0000 C   0  0  0
   -1.4816   -4.1440    0.0000 C   0  0  0
   -2.5186   -4.7477    0.0000 O   0  0  0
   -0.6139   -4.6411    0.0000 O   0  0  0
    1.0830   -4.1439    0.0000 N   0  3  0
    2.1170   -4.7529    0.0000 O   0  0  0
    0.2128   -4.6367    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 14 18  1
 18 19  2
  7 19  1
 11 19  1
 12 20  1
 20 21  2
 20 22  1
 10 23  1
 23 24  2
 23 25  1
M  CHG  2  23   1  25  -1
M  END
> <Name>
Molecule2156

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2178

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
341.27174

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2157
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    5.9752   -5.7969    0.0000 Cl  0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.4530   -2.0330    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.1812    2.6271    0.0000 C   0  0  0
    1.3808    3.5211    0.0000 O   0  0  0
    3.6500    2.9355    0.0000 C   0  0  0
    4.1182    4.3614    0.0000 C   0  0  0
    5.2926    4.6080    0.0000 Cl  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  1
 13 14  1
  9 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  7 20  1
 15 20  1
M  END
> <Name>
Molecule2157

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2179

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
331.21758

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2166
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  3
    7.7999   -1.2000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 C   0  0  0
    5.2030   -1.5008    0.0000 N   0  0  0
    6.2431   -2.0994    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  1
  5 11  1
 11 12  2
M  END
> <Name>
Molecule2166

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2188

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
174.24072

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2167
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
M  END
> <Name>
Molecule2167

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2189

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
110.11064

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
2

> <aldehyde_Count>
2

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2168
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -6.0802   -1.6113    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 N   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  3
    5.1390    3.2119    0.0000 O   0  0  0
    4.0947    1.1231    0.0000 C   0  0  3
    5.1349    0.5249    0.0000 O   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -1.0604   -3.3481    0.0000 C   0  0  0
   -2.0831   -3.9758    0.0000 O   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 11 10  1
 11 12  1
 11 13  1
 13 14  1
 13 15  1
  8 15  2
 15 16  1
 16 17  2
 17 18  1
  7 18  1
 18 19  2
 19 20  1
 20 21  1
 19 22  1
  5 22  1
 22 23  2
  2 23  1
M  END
> <Name>
Molecule2168

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2190

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
307.34317

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2172
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  4  6  1
  6  7  1
  6  8  2
  8  9  1
  8 10  1
 10 11  2
  3 11  1
 11 12  1
M  END
> <Name>
Molecule2172

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2194

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
166.22026

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2174
  MOLSOFT 08121118112D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.9082    2.4146    0.0000 C   0  0  0
    6.3215    1.3677    0.0000 C   0  0  0
    4.8208    1.3475    0.0000 O   0  0  0
    4.0872    0.0382    0.0000 C   0  0  0
    4.7008   -0.9930    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    5.5962   -4.6599    0.0000 C   0  0  0
    6.0655   -6.0846    0.0000 C   0  0  0
    5.0663   -7.2034    0.0000 C   0  0  0
    5.5329   -8.6298    0.0000 N   0  0  0
    4.5316   -9.7478    0.0000 C   0  0  0
    4.9047  -10.8883    0.0000 O   0  0  0
    3.3573   -9.5010    0.0000 C   0  0  0
    3.5978   -6.8975    0.0000 C   0  0  0
    3.1285   -5.4728    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
  6 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  1
 22 23  2
 22 24  1
 20 25  1
 25 26  2
 17 26  1
M  END
> <Name>
Molecule2174

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2196

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
349.38316

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2175
  MOLSOFT 08121118112D

 35 38  0  0  0  0  0  0  0  0999 V2000
    6.7073   -8.8766    0.0000 O   0  5  0
    5.5329   -8.6298    0.0000 N   0  3  0
    4.7323   -9.5237    0.0000 O   0  0  0
    5.0663   -7.2034    0.0000 C   0  0  0
    6.0655   -6.0846    0.0000 C   0  0  0
    5.5962   -4.6599    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.1285   -5.4728    0.0000 C   0  0  0
    3.5978   -6.8975    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.4530   -2.0330    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.1812    2.6271    0.0000 C   0  0  0
    1.3808    3.5211    0.0000 O   0  0  0
    3.6500    2.9355    0.0000 C   0  0  0
    4.1200    4.3600    0.0000 C   0  0  0
    5.5886    4.6654    0.0000 C   0  0  0
    6.5873    3.5462    0.0000 C   0  0  0
    6.1174    2.1217    0.0000 C   0  0  0
    4.6488    1.8163    0.0000 C   0  0  0
    8.0574    3.8486    0.0000 N   0  3  0
    8.8550    2.9521    0.0000 O   0  0  0
    8.4352    4.9876    0.0000 O   0  5  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
   -3.6187   -1.4919    0.0000 N   0  3  0
   -3.6251   -2.6919    0.0000 O   0  0  0
   -4.6549   -0.8867    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  1
 16 17  2
 16 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
 21 24  1
 24 25  2
 24 26  1
 15 27  1
 27 28  2
 28 29  1
 29 30  2
 30 31  1
 31 32  2
 13 32  1
 27 32  1
 30 33  1
 33 34  2
 33 35  1
M  CHG  6   1  -1   2   1  24   1  26  -1  33   1  35  -1
M  END
> <Name>
Molecule2175

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2197

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
493.40574

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
3

> <triazene_Count>
0

$$$$
Molecule2179
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -2.3229    3.6049    0.0000 C   0  0  0
   -1.2876    2.9981    0.0000 C   0  0  0
   -0.2446    3.5916    0.0000 C   0  0  0
   -1.2799    4.1981    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -3.6486    1.3517    0.0000 N   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  5 15  1
 10 15  1
M  END
> <Name>
Molecule2179

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2201

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
199.29148

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2185
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.0406    2.7727    0.0000 O   0  0  0
    5.0387    1.5727    0.0000 C   0  0  0
    6.0772    0.9715    0.0000 O   0  0  0
    3.7372    0.8244    0.0000 C   0  0  3
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  3
    2.4670   -2.8205    0.0000 C   0  0  0
    3.7631   -3.5772    0.0000 C   0  0  0
    5.0643   -2.8308    0.0000 C   0  0  0
    6.3613   -3.5843    0.0000 C   0  0  0
    6.3572   -5.0843    0.0000 C   0  0  0
    5.0561   -5.8307    0.0000 C   0  0  0
    3.7591   -5.0772    0.0000 C   0  0  0
    2.7183   -5.6744    0.0000 O   0  0  0
    3.7372   -0.6045    0.0000 N   0  0  0
  1  2  1
  2  3  2
  4  2  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  6 14  1
  9 14  1
 15  7  1
 15 16  1
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
 22 23  1
 15 24  1
  4 24  1
M  END
> <Name>
Molecule2185

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2207

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
322.35782

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2188
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.6281   -2.2462    0.0000 C   0  0  0
   -1.1385   -3.3418    0.0000 Br  0  0  0
   -2.8218   -2.1229    0.0000 Br  0  0  0
   -2.3548    0.7651    0.0000 Cl  0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  1
  8 10  1
  6 11  1
M  END
> <Name>
Molecule2188

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2210

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
306.33651

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
5

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2190
  MOLSOFT 08121118112D

 13 15  0  0  0  0  0  0  0  0999 V2000
   -3.6187    1.4919    0.0000 C   0  0  0
   -3.6267    2.9927    0.0000 C   0  0  3
   -4.3805    4.1979    0.0000 C   0  0  0
   -2.8805    4.2027    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  2  4  1
  1  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  1
  8 12  1
 12 13  2
  5 13  1
M  END
> <Name>
Molecule2190

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2212

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
178.1846

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2193
  MOLSOFT 08121118112D

 28 29  0  0  0  0  0  0  0  0999 V2000
    4.9395   -1.3433    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    2.6060   -2.9986    0.0000 C   0  0  0
    3.6472   -3.5953    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0031    3.0008    0.0000 N   0  0  0
    1.3039    3.7494    0.0000 C   0  0  0
    1.3063    4.9494    0.0000 O   0  0  0
    2.3421    3.1476    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 O   0  0  0
   -1.0432   -3.5994    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -9.0967    3.7462    0.0000 N   0  3  0
   -9.0951    4.9462    0.0000 O   0  0  0
  -10.1370    3.1480    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
  8 13  2
 13 14  1
 14 15  2
  6 15  1
 15 16  1
 16 17  1
 13 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 20 25  1
 23 26  1
 26 27  2
 26 28  1
M  CHG  2  26   1  28  -1
M  END
> <Name>
Molecule2193

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2215

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
385.41702

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2196
  MOLSOFT 08121118112D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.0472    0.2515    0.0000 C   0  0  0
    5.0106   -0.3530    0.0000 O   0  0  0
    3.7071    0.3910    0.0000 C   0  0  0
    3.7071    1.8770    0.0000 C   0  0  0
    2.3775    2.6434    0.0000 C   0  0  0
    2.3681    3.8434    0.0000 O   0  0  0
    1.0949    1.8770    0.0000 C   0  0  0
    1.0949    0.3910    0.0000 C   0  0  0
    2.4088   -0.3598    0.0000 C   0  0  0
    2.4088   -1.8770    0.0000 C   0  0  0
    1.0949   -2.6434    0.0000 C   0  0  0
   -0.1877   -1.8770    0.0000 C   0  0  0
   -1.4860   -2.6434    0.0000 C   0  0  0
   -2.7999   -1.8770    0.0000 C   0  0  0
   -2.7999   -0.3598    0.0000 C   0  0  0
   -3.8948    0.6257    0.0000 O   0  0  0
   -3.2691    1.9709    0.0000 C   0  0  0
   -1.7832    1.7988    0.0000 O   0  0  0
   -1.4860    0.3910    0.0000 C   0  0  0
   -0.1877   -0.3598    0.0000 C   0  0  0
   -1.4816   -4.1440    0.0000 C   0  0  0
   -2.5186   -4.7477    0.0000 O   0  0  0
   -0.6139   -4.6411    0.0000 O   0  0  0
    1.0830   -4.1439    0.0000 N   0  3  0
    2.1170   -4.7529    0.0000 O   0  0  0
    0.2128   -4.6367    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  2
  3  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 15 19  1
 19 20  2
  8 20  1
 12 20  1
 13 21  1
 21 22  2
 21 23  1
 11 24  1
 24 25  2
 24 26  1
M  CHG  2  24   1  26  -1
M  END
> <Name>
Molecule2196

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2218

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
357.27113

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2197
  MOLSOFT 08121118112D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -7.7897    1.7830    0.0000 O   0  0  0
   -7.7955    2.9830    0.0000 C   0  0  0
   -6.4999    3.7406    0.0000 C   0  0  3
   -5.1983    2.9951    0.0000 O   0  0  0
   -3.9017    3.7496    0.0000 C   0  0  3
   -2.6009    3.0010    0.0000 O   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -3.9070    5.2496    0.0000 C   0  0  3
   -2.8699    5.8532    0.0000 O   0  0  0
   -5.2086    5.9951    0.0000 C   0  0  3
   -5.2128    7.1951    0.0000 O   0  0  0
   -6.5051    5.2406    0.0000 C   0  0  3
   -7.5464    5.8370    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  1
 13 14  2
 13 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
 20 21  1
 21 22  2
 21 23  1
  7 23  1
 12 23  2
  5 24  1
 24 25  1
 24 26  1
 26 27  1
 26 28  1
  3 28  1
 28 29  1
M  END
> <Name>
Molecule2197

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2219

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
402.35152

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2198
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 F   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.3394    0.1503    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 F   0  0  0
  1  2  1
  2  3  2
  2  4  1
M  END
> <Name>
Molecule2198

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2220

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
64.03408

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2202
  MOLSOFT 08121118112D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -3.9072    2.7019    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.3008    2.9982    0.0000 C   0  0  3
    2.6014    3.7471    0.0000 O   0  0  0
    2.6040    5.2479    0.0000 C   0  0  0
    1.5657    5.8494    0.0000 O   0  0  0
    3.9046    5.9969    0.0000 C   0  0  3
    4.9430    5.3954    0.0000 C   0  0  0
    3.9068    7.1969    0.0000 O   0  0  0
    0.0036    3.7531    0.0000 C   0  0  3
   -0.0113    5.3077    0.0000 C   0  0  0
   -1.3354    6.0246    0.0000 C   0  0  3
   -0.5925    4.9601    0.0000 C   0  0  0
   -2.0938    4.0419    0.0000 C   0  0  0
   -1.3025    3.0023    0.0000 N   0  0  0
   -2.6022    3.7194    0.0000 C   0  0  0
   -2.6192    5.2793    0.0000 C   0  0  3
   -3.9296    6.0194    0.0000 C   0  0  0
   -4.9637    5.4105    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 11 10  1
 11 12  1
 12 13  1
 13 14  2
 15 13  1
 15 16  1
 15 17  1
 11 18  1
 18 19  1
 20 19  1
 20 21  1
 21 22  1
 22 23  1
 18 23  1
 23 24  1
 25 24  1
 20 25  1
 25 26  1
 26 27  2
 10 28  1
  6 28  1
 28 29  2
  3 29  1
M  END
> <Name>
Molecule2202

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2224

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
396.47941

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2210
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  3  9  1
  9 10  2
M  END
> <Name>
Molecule2210

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2232

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
143.1008

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2211
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    0.7811    3.2311    0.0000 O   0  0  0
    0.0806    2.2568    0.0000 C   0  0  0
   -1.5429    2.2568    0.0000 C   0  0  0
   -2.5561    3.3736    0.0000 C   0  0  0
   -4.0529    3.0512    0.0000 C   0  0  0
   -4.4905    1.5889    0.0000 C   0  0  0
   -3.5003    0.4951    0.0000 C   0  0  0
   -2.0034    0.8175    0.0000 C   0  0  0
   -0.7254    0.0461    0.0000 C   0  0  0
    0.5757    0.7830    0.0000 C   0  0  0
    1.8538    0.0461    0.0000 C   0  0  0
    1.8538   -1.4047    0.0000 C   0  0  0
    0.5757   -2.1416    0.0000 C   0  0  0
    0.5757   -3.6269    0.0000 C   0  0  0
   -0.7254   -4.3638    0.0000 C   0  0  0
   -2.0034   -3.6269    0.0000 C   0  0  0
   -3.2930   -4.3638    0.0000 C   0  0  0
   -4.6171   -3.6269    0.0000 C   0  0  0
   -4.6171   -2.1416    0.0000 C   0  0  0
   -3.2930   -1.4047    0.0000 C   0  0  0
   -2.0034   -2.1416    0.0000 C   0  0  0
   -0.7254   -1.4047    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
  2 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 16 21  1
 21 22  2
  9 22  1
 13 22  1
M  END
> <Name>
Molecule2211

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2233

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
280.31938

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2212
  MOLSOFT 08121118112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 F   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 F   0  0  0
    0.2609    1.3502    0.0000 F   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 F   0  0  0
    1.5608   -0.6002    0.0000 F   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 F   0  0  0
    2.8608    1.3502    0.0000 F   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 F   0  0  0
    6.2391   -0.6002    0.0000 F   0  0  0
    6.2394    0.5997    0.0000 I   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  5  7  1
  5  8  1
  8  9  1
  8 10  1
  8 11  1
 11 12  1
 11 13  1
 11 14  1
M  END
> <Name>
Molecule2212

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2234

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
345.93289

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2213
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  3
    9.0999    1.9500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 O   0  0  0
    5.2030   -1.5008    0.0000 N   0  0  0
    6.2431   -2.0994    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  8  7  1
  8  9  1
  8 10  1
  5 11  1
 11 12  2
M  END
> <Name>
Molecule2213

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2235

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
174.24072

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2217
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 Si  0  0  0
    0.2606    0.1503    0.0000 Cl  0  0  0
    0.2609    1.3502    0.0000 Cl  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
M  END
> <Name>
Molecule2217

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2239

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
141.07124

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2219
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.0037    2.7002    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0120   -3.0009    0.0000 C   0  0  0
    1.0556   -3.5932    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  1
  9 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  2 17  1
 12 17  1
M  END
> <Name>
Molecule2219

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2241

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
222.28176

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2220
  MOLSOFT 08121118112D

 21 26  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -1.2991    5.2500    0.0000 C   0  0  0
   -2.5981    6.0000    0.0000 C   0  0  0
   -3.8972    5.2500    0.0000 C   0  0  0
   -5.1962    6.0000    0.0000 C   0  0  0
   -6.4952    5.2500    0.0000 C   0  0  0
   -6.4952    3.7500    0.0000 C   0  0  0
   -5.1962    3.0000    0.0000 C   0  0  0
   -5.1962    1.5000    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -1.2963   -2.2453    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
   -2.5981    3.0000    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  3 16  1
 17 16  1
 17 18  1
 19 18  1
 19  1  1
 17 19  1
 15 20  1
  5 20  1
 20 21  2
  8 21  1
 12 21  1
M  END
> <Name>
Molecule2220

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2242

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
270.32455

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2223
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
   14.4173   -2.9361    0.0000 O   0  0  0
   13.8414   -1.9178    0.0000 C   0  0  0
   12.3784   -1.9037    0.0000 C   0  0  3
   11.7839   -2.9113    0.0000 O   0  0  0
   11.6583   -0.6300    0.0000 C   0  0  3
   10.1951   -0.6142    0.0000 C   0  0  0
    9.4477   -1.8712    0.0000 C   0  0  0
    7.9855   -1.8525    0.0000 C   0  0  0
    7.2706   -0.5768    0.0000 C   0  0  0
    8.0179    0.6802    0.0000 C   0  0  0
    9.4802    0.6615    0.0000 C   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  5 13  1
 12 13  2
 12 14  2
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule2223

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2245

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
193.20254

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2224
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
M  END
> <Name>
Molecule2224

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2246

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
74.1216

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2226
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.9991   -2.7132    0.0000 N   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.1812    2.6271    0.0000 C   0  0  0
    3.6500    2.9355    0.0000 C   0  0  0
    4.1200    4.3600    0.0000 C   0  0  0
    5.5886    4.6654    0.0000 C   0  0  0
    6.5873    3.5462    0.0000 C   0  0  0
    6.1174    2.1217    0.0000 C   0  0  0
    4.6488    1.8163    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 N   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 N   0  3  0
   -3.3560   -1.3452    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
  6 14  1
  3 14  1
 14 15  2
 15 16  1
 16 17  2
  2 17  1
 17 18  1
M  CHG  2  17   1  18  -1
M  END
> <Name>
Molecule2226

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2248

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
241.24864

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2228
  MOLSOFT 08121118112D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -0.4754   -4.8857    0.0000 O   0  0  0
   -1.5185   -5.4789    0.0000 S   0  0  0
   -1.5260   -6.6789    0.0000 O   0  0  0
   -0.4832   -6.0855    0.0000 O   0  0  0
   -2.8131   -4.7196    0.0000 O   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  7 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
  6 23  1
 23 24  1
 13 24  1
 24 25  2
 16 25  1
 20 25  1
M  END
> <Name>
Molecule2228

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2250

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
348.37187

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2230
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    5.1877   -7.2109    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    1.2956   -3.7547    0.0000 O   0  0  0
    1.2951   -5.2556    0.0000 C   0  0  0
    0.2561   -5.8559    0.0000 O   0  0  0
    2.3344   -5.8556    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  5 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
M  END
> <Name>
Molecule2230

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2252

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
237.25179

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2231
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
   -2.7047   -2.7623    0.0000 O   0  0  0
   -1.8600   -1.9100    0.0000 C   0  0  0
   -1.3100   -0.5100    0.0000 C   0  0  0
   -2.4898   -0.2907    0.0000 Cl  0  0  0
   -1.3100    1.0700    0.0000 C   0  0  3
   -2.3150    1.7257    0.0000 Cl  0  0  0
    0.3600    1.0700    0.0000 C   0  0  0
    0.2714    2.2667    0.0000 Cl  0  0  0
    1.7200    1.7600    0.0000 C   0  0  0
    1.5868    2.9526    0.0000 Cl  0  0  0
    2.8456    1.3442    0.0000 Cl  0  0  0
    1.2100    0.3100    0.0000 C   0  0  0
    2.3955    0.1240    0.0000 Cl  0  0  0
    1.2100   -1.3100    0.0000 C   0  0  3
    1.8608   -2.3182    0.0000 Cl  0  0  0
   -0.4300   -1.3200    0.0000 C   0  0  0
   -0.5903   -2.5093    0.0000 Cl  0  0  0
   -0.4400    0.3100    0.0000 C   0  0  3
   -1.6347    0.4222    0.0000 Cl  0  0  0
    0.3500   -0.5100    0.0000 C   0  0  3
    1.5457   -0.4085    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  1
  5  6  1
  5  7  1
  7  8  1
  7  9  1
  9 10  1
  9 11  1
  9 12  1
 12 13  1
 12 14  1
 14 15  1
 14 16  1
  2 16  1
 16 17  1
 16 18  1
  5 18  1
 12 18  1
 18 19  1
 14 20  1
  3 20  1
  7 20  1
 20 21  1
M  END
> <Name>
Molecule2231

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2253

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
492.65228

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
29

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2233
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -4.5563    2.3639    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
    0.7766    2.9348    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
  6 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 11 20  1
 15 20  1
M  END
> <Name>
Molecule2233

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2255

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
258.35692

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2242
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
M  END
> <Name>
Molecule2242

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2266

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
110.11064

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2244
  MOLSOFT 08121118112D

 34 36  0  0  0  0  0  0  0  0999 V2000
   12.7313   -1.0286    0.0000 C   0  0  0
   11.5316   -1.0586    0.0000 N   0  0  0
   10.8131   -2.3763    0.0000 C   0  0  0
   11.4386   -3.4004    0.0000 O   0  0  0
    9.3128   -2.4138    0.0000 C   0  0  0
    8.5943   -3.7315    0.0000 C   0  0  3
    9.2198   -4.7556    0.0000 N   0  0  0
    7.0939   -3.7691    0.0000 C   0  0  0
    6.4685   -2.7450    0.0000 O   0  0  0
    6.3755   -5.0867    0.0000 N   0  0  0
    4.8751   -5.1243    0.0000 C   0  0  3
    4.0953   -3.8419    0.0000 C   0  0  0
    2.8956   -3.8695    0.0000 O   0  0  0
    4.8152   -2.5250    0.0000 N   0  0  0
    4.0387   -1.2480    0.0000 C   0  0  3
    4.4028    0.2427    0.0000 C   0  0  3
    5.1654    1.5080    0.0000 S   0  0  0
    4.1948    2.6347    0.0000 C   0  0  0
    3.3050    3.4400    0.0000 C   0  0  0
    5.3472    2.9693    0.0000 C   0  0  0
    2.8254    2.0454    0.0000 C   0  0  3
    2.9467    0.5893    0.0000 N   0  0  0
    2.5654   -0.9014    0.0000 C   0  0  0
    1.5390   -1.5231    0.0000 O   0  0  0
    1.5357    2.8086    0.0000 C   0  0  0
    0.4897    2.2203    0.0000 O   0  0  0
    1.5488    4.0085    0.0000 O   0  0  0
    4.1551   -6.4412    0.0000 C   0  0  0
    2.6556   -6.4804    0.0000 C   0  0  0
    1.9398   -7.7985    0.0000 C   0  0  0
    2.7234   -9.0776    0.0000 C   0  0  0
    2.1507  -10.1321    0.0000 O   0  0  0
    4.2229   -9.0384    0.0000 C   0  0  0
    4.9388   -7.7203    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  6  5  1
  6  7  1
  6  8  1
  8  9  2
  8 10  1
 11 10  1
 11 12  1
 12 13  2
 12 14  1
 15 14  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 18 20  1
 21 18  1
 21 22  1
 16 22  1
 22 23  1
 15 23  1
 23 24  2
 21 25  1
 25 26  2
 25 27  1
 11 28  1
 28 29  2
 29 30  1
 30 31  2
 31 32  1
 31 33  1
 33 34  2
 28 34  1
M  END
> <Name>
Molecule2244

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2268

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
493.53337

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2245
  MOLSOFT 08121118112D

 10 13  0  0  0  0  0  0  0  0999 V2000
    2.5926    0.0000    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    2.5926    0.0000    0.0000 O   0  0  0
    1.2990    0.7500    0.0000 C   0  0  3
  2  1  1
  2  3  1
  3  1  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  2  7  1
  8  7  1
  8  9  1
 10  9  1
 10  4  1
  8 10  1
M  END
> <Name>
Molecule2245

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2269

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
138.12403

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
2

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2250
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.3560    1.3452    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.0825    2.3453    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  8 10  2
  5 10  1
 10 11  1
  2 11  2
M  END
> <Name>
Molecule2250

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2274

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.22752

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2254
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -0.3098   -3.5289    0.0000 C   0  0  0
    0.7255   -2.9221    0.0000 O   0  0  0
    0.7168   -1.4214    0.0000 C   0  0  0
    1.9924   -0.6682    0.0000 C   0  0  0
    3.3044   -1.4214    0.0000 C   0  0  0
    4.6043   -0.6682    0.0000 C   0  0  0
    4.6043    0.8382    0.0000 C   0  0  0
    5.6440    1.4374    0.0000 O   0  0  0
    3.3044    1.5915    0.0000 O   0  0  0
    1.9924    0.8382    0.0000 C   0  0  0
    0.7168    1.5915    0.0000 C   0  0  0
   -0.5831    0.8382    0.0000 C   0  0  0
   -2.0045    1.2999    0.0000 O   0  0  0
   -2.8792    0.0850    0.0000 C   0  0  0
   -2.0045   -1.1298    0.0000 C   0  0  0
   -0.5831   -0.6682    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  7  9  1
  9 10  1
  4 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 15 16  1
  3 16  1
 12 16  2
M  END
> <Name>
Molecule2254

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2278

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
216.18952

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2255
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
   -7.7659   -3.0362    0.0000 O   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  5 19  1
 19 20  1
  9 20  1
 20 21  2
 12 21  1
 16 21  1
M  END
> <Name>
Molecule2255

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2279

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
268.30867

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2256
  MOLSOFT 08121118112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.9395   -1.3433    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    3.8969    0.4545    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 S   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0
   -1.3092    5.2494    0.0000 C   0  0  0
   -2.6108    5.9949    0.0000 C   0  0  0
   -3.9073    5.2404    0.0000 C   0  0  0
   -4.9486    5.8368    0.0000 N   0  0  0
   -3.9021    3.7404    0.0000 C   0  0  0
   -5.1977    2.9828    0.0000 S   0  0  0
   -5.1903    1.4820    0.0000 C   0  0  0
   -6.2262    0.8763    0.0000 C   0  0  0
   -4.1480    0.8874    0.0000 C   0  0  0
   -2.6005    2.9949    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  1
 15 16  1
 16 17  1
 16 18  1
 14 19  2
  9 19  1
  7 20  2
 20 21  1
 21 22  2
  5 22  1
 22 23  1
M  END
> <Name>
Molecule2256

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2280

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
346.55314

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2257
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Br  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.3394    0.1503    0.0000 Br  0  0  0
    1.3000    1.9500    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  2  4  1
M  END
> <Name>
Molecule2257

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2281

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
252.73064

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2259
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    3.9000    1.9500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  5  7  1
  7  8  2
M  END
> <Name>
Molecule2259

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2283

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
117.10658

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2260
  MOLSOFT 08121118112D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -3.8986    1.8122    0.0000 O   0  0  0
   -3.8915    3.0121    0.0000 C   0  0  0
   -4.9273    3.6180    0.0000 O   0  0  0
   -2.5870    3.7544    0.0000 C   0  0  3
   -1.2907    2.9981    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6486   -1.3517    0.0000 O   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 N   0  0  0
   -3.8775    6.0115    0.0000 C   0  0  0
   -4.9193    5.4159    0.0000 O   0  0  0
   -3.8717    7.5123    0.0000 C   0  0  0
   -5.1663    8.2701    0.0000 C   0  0  0
   -5.1574    9.7701    0.0000 C   0  0  0
   -3.8539   10.5124    0.0000 C   0  0  0
   -3.8468   11.7123    0.0000 Cl  0  0  0
   -2.5594    9.7547    0.0000 C   0  0  0
   -2.5682    8.2547    0.0000 C   0  0  0
  1  2  1
  2  3  2
  4  2  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  6 16  1
 11 16  1
  4 17  1
 17 18  1
 18 19  2
 18 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 23 25  1
 25 26  2
 20 26  1
M  END
> <Name>
Molecule2260

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2284

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
370.78639

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2261
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 N   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 N   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.6332   -2.2426    0.0000 C   0  0  0
   -3.1255   -2.0835    0.0000 S   0  0  0
   -4.0102   -3.2959    0.0000 C   0  0  0
   -5.5026   -3.1369    0.0000 C   0  0  0
   -6.3873   -4.3492    0.0000 N   0  0  0
   -7.8796   -4.1902    0.0000 C   0  0  0
   -8.7643   -5.4026    0.0000 N   0  0  0
  -10.2567   -5.2435    0.0000 C   0  0  0
  -11.1414   -6.4559    0.0000 C   0  0  0
  -11.8487   -7.4253    0.0000 C   0  0  0
   -8.4905   -2.8193    0.0000 N   0  0  0
   -9.9831   -2.6619    0.0000 C   0  0  0
  -11.1764   -2.5361    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  2  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  3
 12 17  1
 17 18  1
 18 19  3
M  END
> <Name>
Molecule2261

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2285

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.36064

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2264
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    6.5000    1.9500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  7  6  1
  7  8  1
  7  9  1
M  END
> <Name>
Molecule2264

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2288

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
132.15768

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2266
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -3.3690   -3.0196    0.0000 C   0  0  0
   -3.4000   -1.8200    0.0000 C   0  0  3
   -3.4000   -0.2600    0.0000 C   0  0  0
   -2.0400    0.5100    0.0000 C   0  0  3
   -2.0362    1.7100    0.0000 O   0  0  0
   -0.7000   -0.2600    0.0000 C   0  0  3
   -0.6986    0.9400    0.0000 C   0  0  0
   -0.7000   -1.8200    0.0000 C   0  0  3
    0.6300   -2.6000    0.0000 C   0  0  0
    1.9800   -1.8200    0.0000 C   0  0  0
    1.9800   -0.2600    0.0000 C   0  0  3
    3.3300    0.5000    0.0000 C   0  0  3
    4.4940    0.2082    0.0000 C   0  0  0
    3.3300    2.0600    0.0000 C   0  0  0
    1.9800    2.8400    0.0000 C   0  0  0
    0.6300    2.0600    0.0000 C   0  0  0
    0.6300    0.5000    0.0000 C   0  0  3
    1.5900    1.5100    0.0000 O   0  0  0
    2.6900    1.5300    0.0000 C   0  0  0
    3.2635    2.5841    0.0000 O   0  0  0
   -2.0400   -2.6000    0.0000 C   0  0  0
   -4.6648   -1.0504    0.0000 C   0  0  0
   -4.6670    0.1496    0.0000 C   0  0  0
  2  1  1
  2  3  1
  4  3  1
  4  5  1
  4  6  1
  6  7  1
  6  8  1
  8  9  1
  9 10  1
 11 10  1
 11 12  1
 12 13  1
 12 14  1
 14 15  1
 15 16  1
 17 16  1
  6 17  1
 11 17  1
 17 18  1
 18 19  1
 12 19  1
 19 20  2
  8 21  1
  2 21  1
  2 22  1
 22 23  2
M  END
> <Name>
Molecule2266

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2290

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
318.4504

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
2

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2269
  MOLSOFT 08121118112D

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.9752   -5.7969    0.0000 C   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0
    6.3952   -3.7615    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.4530   -2.0330    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.1812    2.6271    0.0000 C   0  0  0
    1.3808    3.5211    0.0000 O   0  0  0
    3.6500    2.9355    0.0000 C   0  0  0
    4.1182    4.3614    0.0000 C   0  0  0
    5.2926    4.6080    0.0000 C   0  0  0
    3.3178    5.2555    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
   -3.6187   -1.4919    0.0000 N   0  3  0
   -3.6251   -2.6919    0.0000 O   0  0  0
   -4.6549   -0.8867    0.0000 O   0  5  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  1
 14 15  1
 14 16  1
 10 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
  8 22  1
 17 22  1
 20 23  1
 23 24  2
 23 25  1
M  CHG  2  23   1  25  -1
M  END
> <Name>
Molecule2269

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2293

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
363.43134

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2270
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -0.8799    4.2049    0.0000 C   0  0  0
   -0.6900    3.0200    0.0000 C   0  0  3
    0.7000    2.5000    0.0000 C   0  0  0
    1.2900    1.0500    0.0000 C   0  0  3
    2.9100    1.0500    0.0000 O   0  0  0
    3.4100    0.0000    0.0000 C   0  0  0
    4.5956   -0.1852    0.0000 O   0  0  0
    2.1600   -1.3300    0.0000 C   0  0  3
    3.0727   -2.1091    0.0000 C   0  0  0
    0.6600   -0.1800    0.0000 C   0  0  3
   -0.7800   -0.3900    0.0000 C   0  0  3
   -0.7800   -2.0400    0.0000 O   0  0  0
    0.9600   -2.8800    0.0000 C   0  0  3
    2.1127   -3.2134    0.0000 C   0  0  0
    0.0770   -3.6926    0.0000 O   0  0  0
   -1.8500    0.6400    0.0000 C   0  0  3
   -2.1174   -0.5298    0.0000 C   0  0  0
   -1.8500    2.0900    0.0000 C   0  0  3
   -3.1000    2.5000    0.0000 C   0  0  0
   -3.8500    1.3600    0.0000 C   0  0  0
   -3.1000    0.2300    0.0000 C   0  0  0
   -3.4933   -0.9037    0.0000 O   0  0  0
  2  1  1
  2  3  1
  4  3  1
  4  5  1
  5  6  1
  6  7  2
  8  6  1
  8  9  1
  8 10  1
  4 10  1
 10 11  1
 11 12  1
 13 12  1
  8 13  1
 13 14  1
 13 15  1
 11 16  1
 16 17  1
 16 18  1
  2 18  1
 18 19  1
 19 20  2
 20 21  1
 16 21  1
 21 22  2
M  END
> <Name>
Molecule2270

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2294

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
306.35357

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2274
  MOLSOFT 08121118112D

 17 20  0  0  0  0  0  0  0  0999 V2000
    3.7190   -3.5544    0.0000 C   0  0  0
    4.4710   -2.2565    0.0000 O   0  0  0
    3.0500   -2.3001    0.0000 C   0  0  3
    1.7503   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  1  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  4 17  1
 12 17  1
M  END
> <Name>
Molecule2274

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2298

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
220.26588

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2276
  MOLSOFT 08121118112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0031    3.0008    0.0000 C   0  0  3
   -1.0351    3.6026    0.0000 O   0  0  0
    1.3039    3.7494    0.0000 C   0  0  0
    2.6531    3.1237    0.0000 N   0  0  0
    3.6607    4.2349    0.0000 C   0  0  0
    2.9152    5.5365    0.0000 C   0  0  0
    3.5322    6.9019    0.0000 N   0  3  0
    4.7262    7.0214    0.0000 O   0  0  0
    2.8319    7.8763    0.0000 O   0  5  0
    1.4469    5.2298    0.0000 N   0  0  0
    0.5531    6.0305    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988   -1.5004    0.0000 C   0  0  0
   -3.6384   -0.9011    0.0000 C   0  0  0
   -2.5984   -2.7004    0.0000 C   0  0  0
   -3.6377   -2.1009    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  5  4  1
  5  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 11 13  1
 10 14  1
  7 14  1
 14 15  1
  4 16  2
 16 17  1
 16 18  1
 18 19  2
  2 19  1
 18 20  1
 20 21  1
 20 22  1
 20 23  1
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule2276

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2300

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
319.35563

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2279
  MOLSOFT 08121118112D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 S   0  0  0
    3.9000    0.7500    0.0000 S   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 N   0  0  0
   10.3999    0.0000    0.0000 S   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   11.6999    1.9500    0.0000 S   0  0  0
   12.9999    0.0000    0.0000 N   0  0  0
   14.0393    0.5997    0.0000 C   0  0  0
   12.9999   -1.2000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  1
 14 16  1
M  END
> <Name>
Molecule2279

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2303

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
298.51532

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2282
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    5.3352   -8.5201    0.0000 C   0  0  0
    4.6332   -7.5468    0.0000 N   0  0  0
    3.1332   -7.5416    0.0000 C   0  0  0
    2.6747   -6.1134    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 N   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 N   0  3  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 N   0  0  0
    5.1017   -6.1218    0.0000 C   0  0  3
    6.5256   -5.6559    0.0000 C   0  0  0
    7.6437   -6.6570    0.0000 N   0  0  0
    8.7842   -6.2837    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 12 15  1
 15 16  2
 15 17  1
 18  5  1
 18  2  1
 18 19  1
 19 20  2
 20 21  1
M  CHG  1   9   1
M  END
> <Name>
Molecule2282

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2306

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
290.3409

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2283
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.3560    1.3452    0.0000 N   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.0907   -2.3426    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 S   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  1
  5 10  1
 10 11  2
  2 11  1
M  END
> <Name>
Molecule2283

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2307

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
166.20033

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2289
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -6.0764    0.9629    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -1.0542   -3.3479    0.0000 C   0  0  0
    0.0024   -3.9168    0.0000 O   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 N   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  6  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
  9 18  1
 18 19  2
 19 20  1
  5 20  1
 20 21  2
  2 21  1
M  END
> <Name>
Molecule2289

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2314

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
273.3285

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2295
  MOLSOFT 08121118112D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -9.0967    3.7462    0.0000 O   0  0  0
   -9.0947    5.2471    0.0000 C   0  0  3
   -7.7930    5.9927    0.0000 O   0  0  0
   -7.7879    7.4927    0.0000 C   0  0  3
   -6.4840    8.2360    0.0000 C   0  0  0
   -5.4477    7.6309    0.0000 O   0  0  0
   -9.0843    8.2471    0.0000 C   0  0  3
   -9.0802    9.4471    0.0000 O   0  0  0
  -10.3859    7.5016    0.0000 C   0  0  3
  -11.4231    8.1052    0.0000 O   0  0  0
  -10.3911    6.0016    0.0000 C   0  0  3
  -11.4324    5.4052    0.0000 O   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 17 16  1
 17 18  1
 19 18  1
 19 20  1
 20 21  1
 19 22  1
 22 23  1
 22 24  1
 24 25  1
 24 26  1
 17 26  1
 26 27  1
 15 28  1
 28 29  2
 12 29  1
M  END
> <Name>
Molecule2295

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2320

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
403.429

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2296
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    2.5969   -1.5008    0.0000 C   0  0  0
    1.5568   -2.0994    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  3  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
    3.9000    1.9500    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  7  8  1
  6  9  1
M  CHG  2   6   1   9  -1
M  END
> <Name>
Molecule2296

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2321

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
133.14903

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2297
  MOLSOFT 08121118112D

 17 20  0  0  0  0  0  0  0  0999 V2000
    3.5948    1.9390    0.0000 C   0  0  0
    2.9300    0.9400    0.0000 C   0  0  0
    3.5600   -0.3100    0.0000 C   0  0  0
    2.7600   -1.4800    0.0000 C   0  0  0
    1.3300   -1.3800    0.0000 C   0  0  0
    0.1100   -2.4500    0.0000 C   0  0  0
    0.1777   -3.6481    0.0000 O   0  0  0
   -1.2000   -1.5400    0.0000 C   0  0  0
   -3.0100   -1.7400    0.0000 C   0  0  0
   -4.0100   -0.2200    0.0000 C   0  0  0
   -3.1100    1.3300    0.0000 C   0  0  0
   -1.2900    1.2400    0.0000 C   0  0  0
   -0.4900    2.4100    0.0000 C   0  0  0
    0.8900    2.3100    0.0000 C   0  0  0
    1.5100    1.0400    0.0000 C   0  0  0
    0.7200   -0.1100    0.0000 C   0  0  0
   -0.6700    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 15 16  1
  5 16  1
 16 17  2
  8 17  1
 12 17  1
M  END
> <Name>
Molecule2297

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2322

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
218.24999

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2299
  MOLSOFT 08121118112D

 22 22  0  0  0  0  0  0  0  0999 V2000
    7.5395   -1.3388    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 P   0  0  0
    3.8969    0.4545    0.0000 O   0  0  0
    5.2216    0.0237    0.0000 N   0  0  0
    5.2178    1.5245    0.0000 C   0  0  0
    6.2551    2.1278    0.0000 C   0  0  0
    4.1768    2.1215    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.3471   -5.8487    0.0000 C   0  0  0
   -0.2688   -5.8520    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  7  9  1
  4 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
 17 18  2
 17 19  1
 19 20  1
 20 21  1
 20 22  1
M  END
> <Name>
Molecule2299

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2324

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
329.32852

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2301
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -0.4127    1.5209    0.0000 C   0  0  0
   -0.5600    0.3300    0.0000 C   0  0  3
   -2.0600    0.7600    0.0000 O   0  0  0
   -2.4800   -0.7000    0.0000 O   0  0  0
   -1.0000   -1.1200    0.0000 C   0  0  3
   -1.5696   -2.4979    0.0000 C   0  0  0
   -2.7589   -2.6576    0.0000 O   0  0  0
    0.2600   -1.9900    0.0000 O   0  0  0
    1.4800   -1.0500    0.0000 C   0  0  0
    3.0000   -1.3200    0.0000 C   0  0  0
    4.0100   -0.1400    0.0000 C   0  0  0
    3.4800    1.2900    0.0000 C   0  0  0
    1.9500    1.5700    0.0000 C   0  0  0
    0.9500    0.3800    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  2  5  1
  5  6  1
  6  7  1
  5  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  2 14  1
  9 14  1
M  END
> <Name>
Molecule2301

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2326

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.184

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2304
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
M  END
> <Name>
Molecule2304

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2329

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
100.11582

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2311
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 F   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2928    2.6973    0.0000 F   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
 11 12  1
M  END
> <Name>
Molecule2311

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2336

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
165.1395

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2312
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.0907   -2.3426    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.3560   -1.3452    0.0000 Cl  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  2
 10 11  1
  2 11  2
  5 11  1
M  END
> <Name>
Molecule2312

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2337

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
184.646

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2315
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  5  0
    2.6003   -1.4977    0.0000 N   0  3  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  0
   -3.9062   -5.2461    0.0000 C   0  0  0
   -4.9444   -4.6443    0.0000 N   0  0  0
   -2.6109   -7.4996    0.0000 C   0  0  0
   -3.9099   -8.2497    0.0000 C   0  0  0
   -3.9099   -9.7497    0.0000 C   0  0  0
   -2.6109  -10.4997    0.0000 C   0  0  0
   -2.6109  -11.6997    0.0000 Br  0  0  0
   -1.3119   -9.7497    0.0000 C   0  0  0
   -1.3118   -8.2497    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  3
 13 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 19 21  1
 21 22  2
 16 22  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2315

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2340

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
355.18544

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2316
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  6  8  1
  8  9  2
  8 10  1
M  END
> <Name>
Molecule2316

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2341

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
136.14792

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2320
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    5.9752   -5.7969    0.0000 C   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0
    6.3952   -3.7615    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
  7 15  2
 10 15  1
M  END
> <Name>
Molecule2320

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2345

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
220.33384

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2322
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  5  9  1
  9 10  2
  9 11  1
M  END
> <Name>
Molecule2322

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2347

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
151.16255

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2323
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -6.2101    2.0235    0.0000 C   0  0  0
   -6.2811    0.8256    0.0000 O   0  0  0
   -5.0292    0.0000    0.0000 C   0  0  0
   -5.0292   -1.5806    0.0000 C   0  0  0
   -3.7072   -2.3278    0.0000 C   0  0  0
   -2.4140   -1.5806    0.0000 C   0  0  0
   -1.0921   -2.3278    0.0000 C   0  0  0
   -1.0744   -3.5277    0.0000 O   0  0  0
    0.1437   -1.5806    0.0000 C   0  0  0
    1.4657   -2.3278    0.0000 N   0  0  0
    2.8164   -1.5806    0.0000 C   0  0  0
    2.7876    0.0000    0.0000 C   0  0  0
    1.4657    0.6322    0.0000 C   0  0  0
    1.4657    2.1266    0.0000 C   0  0  0
    0.1437    2.8738    0.0000 C   0  0  0
    0.1046    4.3742    0.0000 O   0  0  0
    1.1273    5.0020    0.0000 C   0  0  0
   -1.0921    2.1266    0.0000 C   0  0  0
   -2.3912    2.8792    0.0000 O   0  0  0
   -2.3900    4.0792    0.0000 C   0  0  0
   -1.0921    0.6322    0.0000 C   0  0  0
   -2.4140    0.0000    0.0000 C   0  0  0
   -3.7072    0.6322    0.0000 C   0  0  0
    0.1437    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 16 17  1
 15 18  2
 18 19  1
 19 20  1
 18 21  1
 21 22  1
  6 22  1
 22 23  2
  3 23  1
 21 24  2
  9 24  1
 13 24  1
M  END
> <Name>
Molecule2323

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2348

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
321.32669

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2324
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  3
    7.7999   -1.2000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.4393    0.5997    0.0000 O   0  0  0
    5.2030   -1.5008    0.0000 N   0  0  0
    6.2431   -2.0994    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  1
 10 11  1
  5 12  1
 12 13  2
M  END
> <Name>
Molecule2324

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2349

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
190.24012

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2325
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 N   0  3  0
   -2.3421   -3.1476    0.0000 O   0  5  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -0.0079   -6.0003    0.0000 C   0  0  0
   -0.0080   -7.5003    0.0000 C   0  0  0
   -1.3070   -8.2503    0.0000 C   0  0  0
   -2.6060   -7.5003    0.0000 C   0  0  0
   -3.6453   -8.1003    0.0000 N   0  0  0
   -2.6060   -6.0003    0.0000 C   0  0  0
   -3.6452   -5.4003    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 16 18  2
 12 18  1
 18 19  1
M  CHG  2  10   1  11  -1
M  END
> <Name>
Molecule2325

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2350

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
256.30304

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2326
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.1278    3.3795    0.0000 C   0  0  0
    2.0918    3.9850    0.0000 C   0  0  0
    2.0985    5.1850    0.0000 O   0  0  0
    0.7883    3.2410    0.0000 O   0  0  0
    0.7800    1.7400    0.0000 C   0  0  3
   -0.3600    1.0000    0.0000 C   0  0  3
    0.3336    0.0207    0.0000 C   0  0  0
   -1.3200    0.2600    0.0000 C   0  0  0
   -0.3600   -0.4600    0.0000 C   0  0  3
   -0.8641   -1.8590    0.0000 C   0  0  0
   -2.0446   -2.0744    0.0000 O   0  0  0
    0.7800   -1.2000    0.0000 C   0  0  0
    1.9100   -0.4600    0.0000 C   0  0  0
    3.0600   -1.2000    0.0000 C   0  0  0
    4.2000   -0.4600    0.0000 C   0  0  0
    5.2067    0.1931    0.0000 C   0  0  0
    4.2004   -1.6600    0.0000 C   0  0  0
    4.2000    1.0000    0.0000 C   0  0  0
    1.9100    1.0000    0.0000 C   0  0  3
    2.2530    2.1499    0.0000 O   0  0  0
    0.7883   -2.7010    0.0000 C   0  0  0
    1.8305   -3.2959    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  6  8  1
  9  8  1
  6  9  1
  9 10  1
 10 11  2
  9 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  1
 15 17  1
 15 18  1
 19 18  1
  5 19  1
 19 13  1
 19 20  1
 12 21  1
 21 22  2
M  END
> <Name>
Molecule2326

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2351

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
306.35357

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
2

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2330
  MOLSOFT 08121118112D

 23 28  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    1.2963    2.2453    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0
   -5.1962   -1.5000    0.0000 C   0  0  0
   -6.4952   -0.7500    0.0000 C   0  0  0
   -6.4952    0.7500    0.0000 C   0  0  0
   -7.7942    1.5000    0.0000 C   0  0  0
   -7.7942    3.0000    0.0000 C   0  0  0
   -6.4952    3.7500    0.0000 C   0  0  0
   -5.1962    3.0000    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -5.1962    1.5000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  6 19  1
 19 20  1
  9 20  1
 20 21  2
 12 21  1
 16 21  1
 22  7  1
  2 22  1
 22 23  1
M  END
> <Name>
Molecule2330

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2355

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
302.32335

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2333
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.7393    0.1503    0.0000 C   0  0  0
    6.5030    2.2508    0.0000 N   0  0  0
    7.5431    2.8494    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
  6 12  1
 12 13  2
M  END
> <Name>
Molecule2333

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2358

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
186.29448

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2335
  MOLSOFT 08121118112D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.3954   -6.4989    0.0000 C   0  0  0
    1.3728   -5.2991    0.0000 C   0  0  0
    2.4007   -4.6799    0.0000 C   0  0  0
    0.0596   -4.5724    0.0000 C   0  0  0
    0.0313   -3.0719    0.0000 C   0  0  0
    1.0592   -2.4527    0.0000 O   0  0  0
   -1.2819   -2.3452    0.0000 O   0  0  0
   -1.3100   -0.8400    0.0000 C   0  0  3
   -0.2500   -0.1600    0.0000 C   0  0  0
   -0.3300    0.9700    0.0000 C   0  0  3
    0.9938    0.2575    0.0000 C   0  0  0
    1.0363   -1.2427    0.0000 O   0  0  0
    2.3563   -1.9569    0.0000 C   0  0  0
    2.3903   -3.1564    0.0000 O   0  0  0
    3.3783   -1.3280    0.0000 C   0  0  0
   -1.3700    1.5200    0.0000 C   0  0  3
   -0.9800    2.6300    0.0000 O   0  0  0
    0.2600    3.3100    0.0000 C   0  0  3
    1.7800    2.7700    0.0000 C   0  0  3
    2.8082    2.1512    0.0000 O   0  0  0
    2.4200    1.3800    0.0000 C   0  0  3
    3.8038    1.9787    0.0000 O   0  0  0
    3.9925    3.4676    0.0000 C   0  0  0
    5.0986    3.9329    0.0000 O   0  0  0
    3.0367    4.1931    0.0000 C   0  0  0
    1.0600    2.0000    0.0000 C   0  0  3
    1.5257    0.8940    0.0000 C   0  0  0
    0.5500    4.7800    0.0000 C   0  0  3
   -0.2500    6.1800    0.0000 C   0  0  0
    1.3000    6.1800    0.0000 O   0  0  0
   -2.4700    0.8800    0.0000 C   0  0  0
   -2.4300   -0.2500    0.0000 C   0  0  0
   -3.4392   -0.8993    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  5  7  1
  8  7  1
  8  9  1
 10  9  1
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 13 15  1
 10 16  1
 16 17  1
 18 17  1
 18 19  1
 19 20  1
 19 21  1
 21 22  1
 22 23  1
 23 24  2
 23 25  1
 21 26  1
 10 26  1
 26 27  1
 26 28  1
 18 28  1
 28 29  1
 29 30  1
 28 30  1
 16 31  1
 31 32  2
  8 32  1
 32 33  1
M  END
> <Name>
Molecule2335

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2360

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
466.52135

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2337
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0907   -2.3426    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    4.0872    0.0382    0.0000 C   0  0  0
    4.8208    1.3475    0.0000 C   0  0  0
    4.2072    2.3788    0.0000 O   0  0  0
    6.3215    1.3677    0.0000 O   0  0  0
    7.0552    2.6770    0.0000 C   0  0  0
    8.5559    2.6972    0.0000 C   0  0  0
    9.1425    3.7441    0.0000 Cl  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.1812    2.6271    0.0000 C   0  0  0
    3.3556    2.8737    0.0000 O   0  0  0
    1.3808    3.5211    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  1
  9 10  1
  3 11  2
 11 12  1
 12 13  2
 12 14  1
 11 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  2 20  1
 15 20  1
M  END
> <Name>
Molecule2337

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2362

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
295.71826

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2342
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.5972    1.5031    0.0000 N   0  0  0
    2.5955    2.7031    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  7  8  1
  8  9  2
  2  9  1
  9 10  1
 10 11  2
 10 12  1
  7 13  1
 13 14  2
 13 15  1
M  CHG  4  10   1  12  -1  13   1  15  -1
M  END
> <Name>
Molecule2342

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2367

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
213.14758

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule2343
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  2  7  1
M  END
> <Name>
Molecule2343

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2368

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
96.12712

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2347
  MOLSOFT 08121118112D

 39 43  0  0  0  0  0  0  0  0999 V2000
    3.1240    3.1036    0.0000 C   0  0  0
    3.0000    1.9100    0.0000 C   0  0  3
    1.6500    2.7100    0.0000 C   0  0  0
    0.3000    1.9600    0.0000 C   0  0  0
    0.3000    0.4100    0.0000 C   0  0  3
    1.6500   -0.3800    0.0000 C   0  0  3
    1.6500   -1.9600    0.0000 C   0  0  0
    0.3000   -2.7400    0.0000 C   0  0  0
   -1.0500   -1.9600    0.0000 C   0  0  0
   -2.4100   -2.7400    0.0000 C   0  0  0
   -3.6700   -2.1900    0.0000 C   0  0  0
   -4.4926   -3.0637    0.0000 O   0  0  0
   -4.1700   -1.2100    0.0000 N   0  0  0
   -3.6200   -0.1500    0.0000 C   0  0  0
   -2.4100    0.4100    0.0000 C   0  0  0
   -1.0500   -0.3800    0.0000 C   0  0  3
   -1.0519    0.8200    0.0000 C   0  0  0
    3.0000    0.3800    0.0000 C   0  0  3
    4.4700   -0.1000    0.0000 C   0  0  0
    5.4000    1.2300    0.0000 C   0  0  0
    4.4700    2.4100    0.0000 C   0  0  3
    4.9082    3.8427    0.0000 O   0  0  0
    6.3705    4.1808    0.0000 C   0  0  0
    7.1889    3.3032    0.0000 O   0  0  0
    6.8097    5.6159    0.0000 C   0  0  0
    8.2720    5.9540    0.0000 C   0  0  0
    8.7112    7.3891    0.0000 C   0  0  0
   10.1722    7.7292    0.0000 C   0  0  0
   10.6083    9.1644    0.0000 C   0  0  0
    9.5834   10.2596    0.0000 C   0  0  0
    8.1224    9.9197    0.0000 C   0  0  0
    7.6863    8.4845    0.0000 C   0  0  0
    7.0947   11.0135    0.0000 N   0  0  0
    5.6334   10.6712    0.0000 C   0  0  0
    4.6057   11.7650    0.0000 C   0  0  0
    3.4373   11.4914    0.0000 Cl  0  0  0
    7.5255   12.4511    0.0000 C   0  0  0
    6.4966   13.5437    0.0000 C   0  0  0
    6.8411   14.6932    0.0000 Cl  0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 11 13  1
 13 14  1
 14 15  1
 16 15  1
  5 16  1
 16  9  1
 16 17  1
  6 18  1
  2 18  1
 18 19  1
 19 20  1
 21 20  1
  2 21  1
 21 22  1
 22 23  1
 23 24  2
 23 25  1
 25 26  2
 26 27  1
 27 28  2
 28 29  1
 29 30  2
 30 31  1
 31 32  2
 27 32  1
 31 33  1
 33 34  1
 34 35  1
 35 36  1
 33 37  1
 37 38  1
 38 39  1
M  END
> <Name>
Molecule2347

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2372

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
573.59348

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
2

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
2

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2348
  MOLSOFT 08121118112D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -2.3272    3.6028    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6486   -1.3517    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 O   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    3.8926   -1.4990    0.0000 C   0  0  0
    5.1908   -0.7524    0.0000 C   0  0  0
    5.1970    0.4475    0.0000 C   0  0  0
    6.4945   -1.5201    0.0000 C   0  0  0
    6.4905   -3.0171    0.0000 C   0  0  0
    7.7851   -3.7689    0.0000 C   0  0  0
    8.8259   -3.1716    0.0000 O   0  0  0
    7.7811   -5.2660    0.0000 C   0  0  0
    6.4825   -6.0112    0.0000 C   0  0  0
    5.1878   -5.2594    0.0000 C   0  0  0
    4.1471   -5.8567    0.0000 O   0  0  0
    5.1919   -3.7624    0.0000 C   0  0  0
    3.8973   -3.0106    0.0000 C   0  0  0
    2.5981   -3.7622    0.0000 O   0  0  0
    1.5580   -3.1638    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
 12 13  1
 13 14  1
 13 15  2
  3 15  1
  8 15  1
 11 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  2
 20 21  1
 21 22  1
 21 23  2
 23 24  1
 24 25  2
 25 26  1
 25 27  1
 20 27  1
 27 28  2
 16 28  1
 28 29  1
 29 30  1
M  END
> <Name>
Molecule2348

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2373

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
406.42787

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2351
  MOLSOFT 08121118112D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  3
   -2.3233    0.1247    0.0000 O   0  0  0
   -1.2626    2.2300    0.0000 C   0  0  0
   -2.5235    3.0440    0.0000 N   0  0  0
   -3.8573    2.3559    0.0000 N   0  0  0
   -3.9148    1.1573    0.0000 O   0  0  0
   -2.4499    4.5430    0.0000 C   0  0  3
   -3.7108    5.3570    0.0000 C   0  0  0
   -3.6372    6.8561    0.0000 C   0  0  0
   -4.8963    7.6715    0.0000 C   0  0  0
   -4.8197    9.1695    0.0000 C   0  0  0
   -3.4841    9.8522    0.0000 C   0  0  0
   -2.2250    9.0369    0.0000 C   0  0  0
   -2.3016    7.5389    0.0000 C   0  0  0
   -1.1161    5.2311    0.0000 C   0  0  0
   -1.0586    6.4298    0.0000 O   0  0  0
   -0.1066    4.5824    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  5  7  1
  7  8  1
  8  9  1
  9 10  2
 11  8  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 11 19  1
 19 20  2
 19 21  1
  5 22  1
 22 23  1
 22 24  1
  2 24  1
 24 25  1
M  END
> <Name>
Molecule2351

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2376

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
354.35508

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2352
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.8218   -2.1229    0.0000 O   0  5  0
    1.6281   -2.2462    0.0000 N   0  3  0
    1.1385   -3.3418    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 S   0  0  0
   -2.6408    0.8580    0.0000 C   0  0  0
   -3.1909    2.2347    0.0000 C   0  0  0
   -4.6863    2.1174    0.0000 S   0  0  0
   -5.0368    0.6589    0.0000 C   0  0  0
   -6.4199    0.0830    0.0000 N   0  0  0
   -6.6140   -1.4052    0.0000 C   0  0  0
   -7.7218   -1.8665    0.0000 O   0  0  0
   -3.7580   -0.1251    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  4  8  1
  7  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 12 16  2
  9 16  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2352

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2377

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
255.27359

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2354
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    5.3963    0.9614    0.0000 O   0  0  0
    4.2567    0.5852    0.0000 N   0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0
    4.9531   -1.9978    0.0000 N   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  0
    2.7343   -2.9815    0.0000 N   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  3  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
M  END
> <Name>
Molecule2354

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2379

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
173.17138

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2355
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    3.8912   -5.2578    0.0000 N   0  0  0
    4.9292   -5.8600    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    2.3383    1.3500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  3
   -2.5973    1.5031    0.0000 C   0  0  0
   -2.5956    2.7031    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  2  5  1
  5  6  2
  5  7  1
  8  7  1
  8  9  1
  9 10  1
  9 11  1
 12 11  1
 12 13  1
 13 14  1
 12 15  1
 15 16  1
 15 17  1
  8 17  1
 17 18  1
M  END
> <Name>
Molecule2355

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2380

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
265.2206

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2359
  MOLSOFT 08121118112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 O   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.7393    0.1503    0.0000 O   0  0  0
   11.6999    1.9500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
  6 13  1
  2 14  1
M  END
> <Name>
Molecule2359

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2384

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
196.286

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2360
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -6.0400    0.9791    0.0000 C   0  0  0
   -4.9998    1.5775    0.0000 C   0  0  0
   -4.9984    2.7775    0.0000 O   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    2.4694   -2.5190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    2.4694    2.7388    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
    5.0387    1.5727    0.0000 N   0  3  0
    6.0772    0.9715    0.0000 O   0  0  0
    5.0406    2.7727    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
 13 14  1
 14 15  1
 14 16  2
  9 16  1
 16 17  1
  7 17  1
 17 18  2
  4 18  1
 13 19  1
 19 20  2
 19 21  1
M  CHG  2  19   1  21  -1
M  END
> <Name>
Molecule2360

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2385

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
282.29395

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2363
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -0.0031    3.0008    0.0000 N   0  0  0
   -1.3039    3.7494    0.0000 N   0  0  0
   -1.3070    5.2502    0.0000 C   0  0  0
   -2.6061    6.0003    0.0000 C   0  0  0
   -2.6061    7.5003    0.0000 C   0  0  0
   -1.3071    8.2503    0.0000 C   0  0  0
   -0.0080    7.5003    0.0000 C   0  0  0
   -0.0080    6.0003    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
  9 11  1
  5 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule2363

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2388

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
257.24474

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2366
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
    2.6031   -1.5008    0.0000 N   0  0  0
    3.6432   -2.0994    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  4  8  1
  8  9  2
M  END
> <Name>
Molecule2366

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2391

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
133.10597

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2367
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -3.7124   -4.0030    0.0000 O   0  0  0
   -3.1022   -5.3733    0.0000 C   0  0  3
   -4.2613   -5.6839    0.0000 C   0  0  0
   -2.9481   -6.8392    0.0000 O   0  0  0
   -1.4564   -6.6824    0.0000 O   0  0  0
   -1.6105   -5.2165    0.0000 C   0  0  3
   -0.4121   -5.2792    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 11 10  1
 11 12  1
 11 13  1
 13 14  1
 15 14  1
 11 15  1
 15 16  1
 15 17  1
  9 17  2
 17 18  1
 18 19  2
  2 19  1
  7 19  1
M  END
> <Name>
Molecule2367

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2392

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
260.24207

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2369
  MOLSOFT 08121118112D

 24 28  0  0  0  0  0  0  0  0999 V2000
    2.8266    5.2423    0.0000 C   0  0  0
    1.7884    4.6404    0.0000 O   0  0  0
    1.7900    3.1400    0.0000 C   0  0  0
    3.1300    2.3700    0.0000 C   0  0  0
    3.1300    0.8300    0.0000 C   0  0  0
    4.4600    0.0600    0.0000 C   0  0  0
    4.4600   -1.4700    0.0000 C   0  0  0
    3.1300   -2.2400    0.0000 N   0  0  0
    3.1319   -3.4400    0.0000 C   0  0  0
    1.7900   -1.4700    0.0000 C   0  0  3
    0.4600   -2.2400    0.0000 C   0  0  0
   -0.8700   -1.4700    0.0000 C   0  0  0
   -2.2000   -2.2400    0.0000 C   0  0  0
   -3.5300   -1.4700    0.0000 C   0  0  0
   -5.0000   -1.9400    0.0000 O   0  0  0
   -5.9000   -0.7000    0.0000 C   0  0  0
   -5.0000    0.5400    0.0000 O   0  0  0
   -3.5300    0.0600    0.0000 C   0  0  0
   -2.2000    0.8300    0.0000 C   0  0  0
   -0.8700    0.0600    0.0000 C   0  0  0
    0.4600    0.8300    0.0000 C   0  0  0
    0.4600    2.3700    0.0000 C   0  0  0
   -0.5796    2.9694    0.0000 O   0  0  0
    1.7900    0.0600    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
 10  8  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 14 18  2
 18 19  1
 19 20  2
 12 20  1
 20 21  1
 21 22  2
  3 22  1
 22 23  1
 21 24  1
  5 24  2
 10 24  1
M  END
> <Name>
Molecule2369

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2394

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
325.35845

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2370
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    9.8595   -9.2540    0.0000 C   0  0  0
    9.4817   -8.1150    0.0000 C   0  0  0
    8.0120   -7.8110    0.0000 C   0  0  0
    7.5396   -6.3865    0.0000 C   0  0  0
    6.0699   -6.0824    0.0000 C   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.4530   -2.0330    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 11 19  2
 14 19  1
M  END
> <Name>
Molecule2370

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2395

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.39709

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2372
  MOLSOFT 08121118112D

 31 34  0  0  0  0  0  0  0  0999 V2000
   -4.6549    0.8867    0.0000 O   0  5  0
   -3.6187    1.4919    0.0000 N   0  3  0
   -3.6251    2.6919    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.1812    2.6271    0.0000 N   0  0  0
    3.6500    2.9355    0.0000 C   0  0  0
    4.4505    2.0415    0.0000 O   0  0  0
    4.1182    4.3614    0.0000 C   0  0  0
    3.1158    5.4773    0.0000 C   0  0  0
    3.5808    6.9034    0.0000 C   0  0  0
    5.0484    7.2137    0.0000 C   0  0  0
    6.0509    6.0979    0.0000 C   0  0  0
    5.5858    4.6718    0.0000 C   0  0  0
    6.3878    3.7792    0.0000 Cl  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    1.3877   -3.5218    0.0000 O   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.6506   -1.8071    0.0000 C   0  0  0
    6.1201   -2.1080    0.0000 C   0  0  0
    6.5944   -3.5310    0.0000 C   0  0  0
    5.5991   -4.6533    0.0000 C   0  0  0
    4.1295   -4.3524    0.0000 C   0  0  0
    3.3333   -5.2502    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 19 20  1
 10 21  1
  7 21  1
 21 22  2
  4 22  1
  8 23  1
 23 24  2
 23 25  1
 25 26  2
 26 27  1
 27 28  2
 28 29  1
 29 30  2
 25 30  1
 30 31  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2372

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2397

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
472.30074

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2374
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.1385   -3.3418    0.0000 Cl  0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -2.3548    0.7651    0.0000 Cl  0  0  0
    2.8218   -2.1229    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  3  8  1
  7  9  1
  2 10  1
M  END
> <Name>
Molecule2374

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2399

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
199.41924

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
5

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2375
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.8218   -2.1229    0.0000 O   0  5  0
    1.6281   -2.2462    0.0000 N   0  3  0
    1.1385   -3.3418    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 N   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 S   0  0  0
   -2.6408    0.8580    0.0000 N   0  0  0
   -3.7580   -0.1251    0.0000 C   0  0  0
   -5.0368    0.6589    0.0000 C   0  0  0
   -4.6863    2.1174    0.0000 C   0  0  0
   -3.1909    2.2347    0.0000 C   0  0  0
   -2.5573    3.2538    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  4  8  1
  7  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
  9 13  1
 13 14  2
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2375

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2400

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
213.21378

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2378
  MOLSOFT 08121118112D

 42 49  0  0  0  0  0  0  0  0999 V2000
    8.3467   -1.5874    0.0000 C   0  0  0
    7.3300   -0.9500    0.0000 C   0  0  0
    7.3300    0.8800    0.0000 C   0  0  0
    6.0000    1.7100    0.0000 C   0  0  0
    6.0000    2.9100    0.0000 O   0  0  0
    4.6600    0.8800    0.0000 C   0  0  0
    3.3300    1.7100    0.0000 C   0  0  0
    1.9900    0.8800    0.0000 C   0  0  0
    0.6600    1.7100    0.0000 C   0  0  0
    1.3789    2.6708    0.0000 O   0  0  0
   -0.6500    1.7100    0.0000 C   0  0  3
    0.2200    1.2500    0.0000 C   0  0  3
   -0.0329    2.4230    0.0000 O   0  0  0
    0.6600    0.2300    0.0000 C   0  0  3
   -0.6500    0.2300    0.0000 C   0  0  3
   -0.6500   -0.9500    0.0000 C   0  0  3
   -0.0282   -1.9764    0.0000 O   0  0  0
    0.6600   -1.7900    0.0000 C   0  0  3
   -0.6500   -1.7900    0.0000 C   0  0  0
   -1.4304   -2.7016    0.0000 O   0  0  0
   -1.9900   -0.9500    0.0000 C   0  0  0
   -3.3200   -1.7900    0.0000 C   0  0  0
   -3.3200   -2.9900    0.0000 O   0  0  0
   -4.6600   -0.9500    0.0000 C   0  0  0
   -5.9900   -1.7900    0.0000 C   0  0  0
   -5.9900   -2.9900    0.0000 O   0  0  0
   -7.3300   -0.9500    0.0000 C   0  0  0
   -7.3300    0.8800    0.0000 C   0  0  0
   -8.3480    1.5153    0.0000 C   0  0  0
   -5.9900    1.7100    0.0000 C   0  0  0
   -5.9900    2.9100    0.0000 O   0  0  0
   -4.6600    0.8800    0.0000 C   0  0  0
   -3.3200    1.7100    0.0000 C   0  0  0
   -3.3200    2.9100    0.0000 O   0  0  0
   -1.9900    0.8800    0.0000 C   0  0  3
    1.9900   -0.9500    0.0000 C   0  0  3
    3.3300   -1.7900    0.0000 C   0  0  0
    3.3300   -2.9900    0.0000 O   0  0  0
    4.6600   -0.9500    0.0000 C   0  0  0
    6.0000   -1.7900    0.0000 C   0  0  0
    6.0000   -2.9900    0.0000 O   0  0  0
    3.3300    2.9100    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 11  9  1
 11 12  1
 12 13  1
 12 14  1
 14 15  1
 15 16  1
 16 17  1
 16 18  1
 18 19  1
 19 20  2
 19 21  1
 21 22  2
 22 23  1
 22 24  1
 24 25  2
 25 26  1
 25 27  1
 27 28  2
 28 29  1
 28 30  1
 30 31  1
 30 32  2
 24 32  1
 32 33  1
 33 34  2
 35 33  1
 11 35  1
 15 35  1
 35 21  1
 18 36  1
 36  8  1
 14 36  1
 36 37  1
 37 38  2
 37 39  1
  6 39  1
 39 40  2
  2 40  1
 40 41  1
  7 42  1
M  END
> <Name>
Molecule2378

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2403

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
574.48847

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2380
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6384   -0.9011    0.0000 C   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    2.5984   -2.7004    0.0000 C   0  0  0
    3.6377   -2.1009    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
   -6.5018    3.7420    0.0000 N   0  3  0
   -7.5392    3.1388    0.0000 O   0  0  0
   -6.5058    4.9420    0.0000 O   0  5  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  8 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 14 17  1
 17 18  2
 17 19  1
M  CHG  2  17   1  19  -1
M  END
> <Name>
Molecule2380

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2405

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
255.31168

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2381
  MOLSOFT 08121118112D

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 P   0  0  0
    5.2000   -1.2000    0.0000 S   0  0  0
    3.8760   -0.7669    0.0000 O   0  0  0
    3.8773   -2.2677    0.0000 C   0  0  0
    2.5786   -3.0200    0.0000 C   0  0  0
    2.5796   -4.2200    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 P   0  0  0
    7.7999   -1.2000    0.0000 S   0  0  0
    9.0999    0.7500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.7393    0.1503    0.0000 C   0  0  0
    6.4760   -0.7669    0.0000 O   0  0  0
    6.4773   -2.2677    0.0000 C   0  0  0
    5.1786   -3.0200    0.0000 C   0  0  0
    5.1796   -4.2200    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  1
  9 10  1
  5 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  1
 15 16  1
 16 17  1
 12 18  1
 18 19  1
 19 20  1
 20 21  1
M  END
> <Name>
Molecule2381

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2406

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
378.42524

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2382
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -2.5030   -2.5190    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -4.7428    1.4191    0.0000 N   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -2.5030    2.7388    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  6  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
 15 16  1
  2 16  1
  8 16  2
M  END
> <Name>
Molecule2382

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2407

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
210.27436

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2384
  MOLSOFT 08121118112D

 17 20  0  0  0  0  0  0  0  0999 V2000
    1.4927   -4.2824    0.0000 C   0  0  0
    1.8032   -3.1233    0.0000 C   0  0  3
    3.1498   -3.7228    0.0000 O   0  0  0
    3.7599   -2.3525    0.0000 O   0  0  0
    2.4133   -1.7530    0.0000 C   0  0  3
    3.0668   -0.7465    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.3114   -2.9665    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  2  5  1
  5  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 10 15  1
 15 16  2
  7 16  1
 16 17  1
  2 17  1
M  END
> <Name>
Molecule2384

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2409

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.23133

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2388
  MOLSOFT 08121118112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 O   0  0  0
   -5.2003    1.4932    0.0000 N   0  0  0
   -6.4990    0.7409    0.0000 O   0  0  0
   -7.8003    1.4887    0.0000 C   0  0  0
   -9.0990    0.7364    0.0000 C   0  0  0
  -10.4007    1.4818    0.0000 C   0  0  0
  -11.6971    0.7273    0.0000 C   0  0  0
  -11.6919   -0.7727    0.0000 C   0  0  0
  -10.3903   -1.5182    0.0000 C   0  0  0
   -9.0939   -0.7637    0.0000 C   0  0  0
   -5.2060    2.9940    0.0000 C   0  0  0
   -4.1689    3.5976    0.0000 O   0  0  0
   -6.5082    3.7403    0.0000 C   0  0  0
   -6.5161    5.2403    0.0000 C   0  0  0
   -7.8190    5.9835    0.0000 C   0  0  0
   -9.1141    5.2268    0.0000 C   0  0  0
   -9.1063    3.7268    0.0000 C   0  0  0
   -7.8034    2.9836    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 11 20  1
 20 21  2
 20 22  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 22 27  1
M  END
> <Name>
Molecule2388

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2413

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
361.39056

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2389
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   11.5760   -0.4142    0.0000 C   0  0  0
   10.2049   -0.1492    0.0000 N   0  0  0
    9.5054   -1.3799    0.0000 C   0  0  0
    8.1109   -1.6767    0.0000 C   0  0  0
    7.6866   -3.0534    0.0000 C   0  0  0
    8.6462   -4.0963    0.0000 C   0  0  0
   10.0534   -3.7879    0.0000 C   0  0  0
   10.4650   -2.4228    0.0000 C   0  0  0
   11.7496   -1.8280    0.0000 N   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  1  9  1
  1 11  1
 10 11  2
 10 12  2
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule2389

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2414

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
159.1481

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2393
  MOLSOFT 08121118112D

 41 45  0  0  0  0  0  0  0  0999 V2000
    4.3122    3.0925    0.0000 C   0  0  0
    3.2722    2.4940    0.0000 O   0  0  0
    3.2691    0.9935    0.0000 C   0  0  0
    4.5671    0.2243    0.0000 C   0  0  0
    4.5671   -1.2660    0.0000 C   0  0  0
    3.2691   -2.0191    0.0000 C   0  0  0
    1.9711   -1.2660    0.0000 C   0  0  0
    0.6891   -2.0191    0.0000 C   0  0  0
    0.6923   -3.2191    0.0000 O   0  0  0
   -0.6089   -1.2660    0.0000 C   0  0  0
   -1.9070   -2.0191    0.0000 C   0  0  0
   -1.9070   -3.2191    0.0000 O   0  0  0
   -3.2050   -1.2660    0.0000 C   0  0  0
   -4.5030   -2.0191    0.0000 C   0  0  3
   -5.8010   -1.2660    0.0000 C   0  0  0
   -5.8010    0.2243    0.0000 C   0  0  3
   -5.7778    1.4241    0.0000 O   0  0  0
   -4.5030    0.9935    0.0000 C   0  0  0
   -3.2050    0.2243    0.0000 C   0  0  0
   -1.9070    0.9935    0.0000 C   0  0  0
   -1.9070    2.1935    0.0000 O   0  0  0
   -0.6089    0.2243    0.0000 C   0  0  0
    0.6891    0.9935    0.0000 C   0  0  0
    0.6923    2.1935    0.0000 O   0  0  0
    1.9711    0.2243    0.0000 C   0  0  0
   -7.0594   -0.5548    0.0000 C   0  0  0
   -8.1019    0.0394    0.0000 O   0  0  0
   -7.0515   -2.0556    0.0000 C   0  0  0
   -8.0872   -2.6617    0.0000 O   0  0  0
   -4.5061   -3.5199    0.0000 O   0  0  0
   -5.8069   -4.2685    0.0000 C   0  0  3
   -5.8122   -5.7685    0.0000 C   0  0  0
   -7.1138   -6.5140    0.0000 C   0  0  3
   -8.4102   -5.7595    0.0000 C   0  0  3
   -9.4515   -6.3559    0.0000 O   0  0  0
   -8.4050   -4.2595    0.0000 C   0  0  3
   -9.4422   -3.6559    0.0000 C   0  0  0
   -7.1034   -3.5140    0.0000 O   0  0  0
   -7.1159   -8.0148    0.0000 N   0  0  0
   -6.0779   -8.6169    0.0000 C   0  0  0
   -8.1562   -8.6130    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 11 13  1
 14 13  1
 14 15  1
 16 15  1
 16 17  1
 16 18  1
 18 19  1
 13 19  2
 19 20  1
 20 21  1
 20 22  2
 10 22  1
 22 23  1
 23 24  2
 23 25  1
  3 25  1
  7 25  2
 16 26  1
 26 27  2
 26 28  1
 28 29  1
 14 30  1
 31 30  1
 31 32  1
 33 32  1
 33 34  1
 34 35  1
 34 36  1
 36 37  1
 36 38  1
 31 38  1
 33 39  1
 39 40  1
 39 41  1
M  END
> <Name>
Molecule2393

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2418

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
571.57242

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2398
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8003    1.4887    0.0000 C   0  0  0
   -7.8004    2.9887    0.0000 C   0  0  0
   -9.0995    3.7387    0.0000 C   0  0  0
  -10.3985    2.9886    0.0000 C   0  0  0
  -10.3984    1.4886    0.0000 C   0  0  0
   -9.0994    0.7387    0.0000 C   0  0  0
   -9.1025   -0.7622    0.0000 N   0  3  0
  -10.1426   -1.3607    0.0000 O   0  0  0
   -8.0643   -1.3640    0.0000 O   0  5  0
   -2.6030    2.9986    0.0000 C   0  0  0
   -2.6051    4.1986    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  2
 18 20  1
  8 21  1
 21 22  3
M  CHG  2  18   1  20  -1
M  END
> <Name>
Molecule2398

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2423

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
290.31596

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2400
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.8969    0.4545    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    4.9395   -1.3433    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.0432    3.5993    0.0000 C   0  0  0
    1.0351    3.6026    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  5  4  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  9 10  2
  5 10  1
 10 11  1
  7 12  1
 12 13  2
 12 14  1
M  END
> <Name>
Molecule2400

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2425

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.27012

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2401
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  1
  8 10  2
  3 10  1
M  END
> <Name>
Molecule2401

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2426

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
178.016

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2403
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  2  7  1
  5  8  1
  8  9  2
M  END
> <Name>
Molecule2403

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2428

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
130.14509

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2406
  MOLSOFT 08121118112D

 39 43  0  0  0  0  0  0  0  0999 V2000
    4.8440    7.5910    0.0000 C   0  0  0
    5.8820    6.9889    0.0000 N   0  0  0
    5.8799    5.4881    0.0000 C   0  0  3
    4.5783    4.7426    0.0000 C   0  0  0
    4.5730    3.2426    0.0000 C   0  0  3
    3.2722    2.4940    0.0000 O   0  0  0
    3.2691    0.9935    0.0000 C   0  0  3
    4.5671    0.2243    0.0000 C   0  0  0
    4.5671   -1.2660    0.0000 C   0  0  3
    4.5389   -2.4656    0.0000 O   0  0  0
    3.2691   -2.0191    0.0000 C   0  0  0
    1.9711   -1.2660    0.0000 C   0  0  0
    0.6891   -2.0191    0.0000 C   0  0  0
    0.6923   -3.2191    0.0000 O   0  0  0
   -0.6089   -1.2660    0.0000 C   0  0  0
   -1.9070   -2.0191    0.0000 C   0  0  0
   -1.9070   -3.2191    0.0000 O   0  0  0
   -3.2050   -1.2660    0.0000 C   0  0  0
   -4.5030   -2.0191    0.0000 C   0  0  0
   -5.8010   -1.2660    0.0000 C   0  0  0
   -5.8010    0.2243    0.0000 C   0  0  0
   -4.5030    0.9935    0.0000 C   0  0  0
   -4.5061    2.4940    0.0000 O   0  0  0
   -5.5462    3.0925    0.0000 C   0  0  0
   -3.2050    0.2243    0.0000 C   0  0  0
   -1.9070    0.9935    0.0000 C   0  0  0
   -1.9070    2.1935    0.0000 O   0  0  0
   -0.6089    0.2243    0.0000 C   0  0  0
    0.6891    0.9935    0.0000 C   0  0  0
    0.6923    2.1935    0.0000 O   0  0  0
    1.9711    0.2243    0.0000 C   0  0  0
    5.8296   -0.4930    0.0000 C   0  0  0
    5.8288    0.7070    0.0000 O   0  0  0
    6.8694   -1.0919    0.0000 C   0  0  0
    5.8695    2.4881    0.0000 O   0  0  0
    7.1711    3.2336    0.0000 C   0  0  3
    8.2083    2.6300    0.0000 C   0  0  0
    7.1763    4.7336    0.0000 C   0  0  3
    8.2176    5.3300    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  5  4  1
  5  6  1
  7  6  1
  7  8  1
  9  8  1
  9 10  1
  9 11  1
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  1
 16 17  2
 16 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  1
 23 24  1
 22 25  2
 18 25  1
 25 26  1
 26 27  2
 26 28  1
 15 28  2
 28 29  1
 29 30  1
 29 31  2
  7 31  1
 12 31  1
  9 32  1
 32 33  2
 32 34  1
  5 35  1
 36 35  1
 36 37  1
 36 38  1
  3 38  1
 38 39  1
M  END
> <Name>
Molecule2406

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2431

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
541.54643

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2411
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Br  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
M  END
> <Name>
Molecule2411

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2436

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
191.45296

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2412
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
M  END
> <Name>
Molecule2412

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2437

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
120.19158

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2413
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
M  END
> <Name>
Molecule2413

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2438

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
71.07789

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2418
  MOLSOFT 08121118112D

 16 19  0  0  0  0  0  0  0  0999 V2000
    1.4201   -1.6990    0.0000 C   0  0  0
    2.5400   -2.1300    0.0000 C   0  0  3
    1.9800   -3.5800    0.0000 O   0  0  0
    1.0100   -2.3700    0.0000 C   0  0  3
    0.0900   -1.1500    0.0000 C   0  0  3
   -1.4500   -1.4000    0.0000 C   0  0  0
   -2.4300   -0.2100    0.0000 C   0  0  0
   -1.8700    1.2000    0.0000 C   0  0  0
   -0.3200    1.4400    0.0000 C   0  0  0
    0.5700    0.2700    0.0000 C   0  0  3
    2.1200    0.5100    0.0000 C   0  0  0
    2.6800    1.9200    0.0000 C   0  0  0
    4.2100    2.1600    0.0000 C   0  0  0
    5.1800    0.9500    0.0000 C   0  0  0
    4.6300   -0.4300    0.0000 C   0  0  0
    3.1000   -0.6700    0.0000 C   0  0  0
  2  1  1
  2  3  1
  4  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
 10  9  1
  5 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  2 16  1
 11 16  1
M  END
> <Name>
Molecule2418

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2443

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
214.30282

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2421
  MOLSOFT 08121118112D

  4  4  0  0  0  0  0  0  0  0999 V2000
   -1.7892   -1.0330    0.0000 Cl  0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  2  4  1
M  END
> <Name>
Molecule2421

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2446

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
78.49762

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2426
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  3
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  3
   -1.2928    2.6973    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 11 10  1
  2 11  1
 11 12  1
M  END
> <Name>
Molecule2426

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2451

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
163.17326

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2431
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  5  0
    2.6003   -1.4977    0.0000 N   0  3  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2431

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2456

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
157.55446

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2436
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.9863   -7.1749    0.0000 C   0  0  0
    1.2830   -6.2026    0.0000 O   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    3.0890   -4.7091    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -0.4775   -3.7676    0.0000 N   0  3  0
   -1.1797   -2.7945    0.0000 O   0  0  0
   -0.9694   -4.8621    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
  7 11  2
  5 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule2436

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2461

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.14488

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2438
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 Cl  0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 C   0  0  0
    2.3548    0.7651    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 N   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -2.3548    0.7651    0.0000 O   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.6281   -2.2462    0.0000 C   0  0  0
   -1.1385   -3.3418    0.0000 Cl  0  0  0
   -2.8218   -2.1229    0.0000 Cl  0  0  0
  2  1  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  2
  6  8  1
  2  8  1
  8  9  2
  9 10  1
  9 11  1
M  END
> <Name>
Molecule2438

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2463

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
214.43388

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
5

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2440
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -2.1367    1.8928    0.0000 F   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 N   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
  2 15  1
  6 15  1
M  END
> <Name>
Molecule2440

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2465

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.20772

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2441
  MOLSOFT 08121118112D

 28 31  0  0  0  0  0  0  0  0999 V2000
    6.8680    0.0394    0.0000 C   0  0  0
    5.8254   -0.5548    0.0000 C   0  0  0
    5.8191   -1.7548    0.0000 O   0  0  0
    4.5671    0.2243    0.0000 C   0  0  3
    4.5439    1.4241    0.0000 O   0  0  0
    4.5671   -1.2660    0.0000 C   0  0  0
    3.2691   -2.0191    0.0000 C   0  0  3
    3.2691   -3.2191    0.0000 O   0  0  0
    1.9711   -1.2660    0.0000 C   0  0  0
    0.6891   -2.0191    0.0000 C   0  0  0
    0.6923   -3.2191    0.0000 O   0  0  0
   -0.6089   -1.2660    0.0000 C   0  0  0
   -1.9070   -2.0191    0.0000 C   0  0  0
   -1.9070   -3.2191    0.0000 O   0  0  0
   -3.2050   -1.2660    0.0000 C   0  0  0
   -4.5030   -2.0191    0.0000 C   0  0  0
   -4.5030   -3.2191    0.0000 O   0  0  0
   -5.8010   -1.2660    0.0000 C   0  0  0
   -5.8010    0.2243    0.0000 C   0  0  0
   -4.5030    0.9935    0.0000 C   0  0  0
   -3.2050    0.2243    0.0000 C   0  0  0
   -1.9070    0.9935    0.0000 C   0  0  0
   -1.9070    2.1935    0.0000 O   0  0  0
   -0.6089    0.2243    0.0000 C   0  0  0
    0.6891    0.9935    0.0000 C   0  0  0
    0.6923    2.1935    0.0000 O   0  0  0
    1.9711    0.2243    0.0000 C   0  0  0
    3.2691    0.9935    0.0000 C   0  0  0
  1  2  1
  2  3  2
  4  2  1
  4  5  1
  4  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  1
 13 14  2
 13 15  1
 15 16  2
 16 17  1
 16 18  1
 18 19  2
 19 20  1
 20 21  2
 15 21  1
 21 22  1
 22 23  2
 22 24  1
 12 24  2
 24 25  1
 25 26  1
 25 27  2
  9 27  1
 27 28  1
  4 28  1
M  END
> <Name>
Molecule2441

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2466

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
384.33623

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2442
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394   -0.5997    0.0000 N   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  8 10  1
 10 11  3
M  END
> <Name>
Molecule2442

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2467

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
153.17844

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2446
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  3
    0.0000    0.7486    0.0000 C   0  0  3
   -1.2964    1.4973    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  3
    2.5929    0.7486    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 C   0  0  0
    1.2964    2.9981    0.0000 C   0  0  0
    0.2576    3.5988    0.0000 C   0  0  0
    2.3358    3.5978    0.0000 C   0  0  0
    1.2970    4.1981    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  2  7  1
  6  8  1
  8  9  1
  9 10  1
 10 11  2
  5 11  1
 11 12  1
  8 13  1
 13 14  1
 13 15  1
 13 16  1
M  END
> <Name>
Molecule2446

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2471

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
218.37763

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2450
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.6003   -1.4978    0.0000 C   0  0  0
   -3.6387   -0.8963    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0031   -3.0008    0.0000 N   0  0  0
    1.3039   -3.7494    0.0000 C   0  0  0
    1.3064   -4.9494    0.0000 O   0  0  0
    2.3421   -3.1476    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  7 10  2
  3 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
M  END
> <Name>
Molecule2450

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2475

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
191.26948

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2456
  MOLSOFT 08121118112D

 41 44  0  0  0  0  0  0  0  0999 V2000
    6.2387   -0.8917    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 F   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -3.6375   -0.9049    0.0000 O   0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0
   -3.8915   -3.7585    0.0000 C   0  0  0
   -3.8863   -5.2585    0.0000 C   0  0  0
   -2.5847   -6.0040    0.0000 C   0  0  0
   -1.2883   -5.2495    0.0000 C   0  0  0
   -1.2935   -3.7495    0.0000 C   0  0  0
    0.0156   -5.9927    0.0000 C   0  0  0
    0.0219   -7.1927    0.0000 O   0  0  0
    1.3117   -5.2360    0.0000 O   0  0  0
    2.6156   -5.9792    0.0000 C   0  0  0
    2.6209   -7.4793    0.0000 N   0  0  0
    3.9225   -8.2247    0.0000 C   0  0  0
    3.9308   -9.7256    0.0000 O   0  0  0
    5.2343  -10.4696    0.0000 C   0  0  0
    6.2703   -9.8641    0.0000 O   0  0  0
    5.2426  -11.9704    0.0000 C   0  0  0
    6.5442  -12.7159    0.0000 C   0  0  0
    6.5495  -14.2159    0.0000 C   0  0  0
    5.2531  -14.9704    0.0000 C   0  0  0
    3.9514  -14.2250    0.0000 C   0  0  0
    3.9462  -12.7250    0.0000 C   0  0  0
    5.2189   -7.4702    0.0000 C   0  0  0
    5.2137   -5.9702    0.0000 C   0  0  0
    3.9120   -5.2248    0.0000 C   0  0  0
    3.9069   -3.7239    0.0000 C   0  0  0
    3.9027   -2.5239    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 18 20  1
 20 21  2
 20 22  1
 22 23  1
 23 24  2
 24 25  1
 25 26  1
 26 27  1
 27 28  2
 27 29  1
 29 30  2
 30 31  1
 31 32  2
 32 33  1
 33 34  2
 29 34  1
 25 35  2
 35 36  1
 36 37  2
 23 37  1
 37 38  1
 38 39  3
 11 40  1
  5 40  1
 40 41  2
M  END
> <Name>
Molecule2456

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2481

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
558.47086

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2459
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -4.4571    0.6166    0.0000 F   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 N   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
  5 14  1
 14 15  2
  2 15  1
M  END
> <Name>
Molecule2459

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2484

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.20772

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2460
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
 10 11  1
M  END
> <Name>
Molecule2460

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2485

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
191.01146

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2469
  MOLSOFT 08121118112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.4393    0.5997    0.0000 O   0  0  0
   10.3999   -1.2000    0.0000 C   0  0  0
    5.2030   -1.5008    0.0000 N   0  0  0
    6.2431   -2.0994    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
  6 13  1
 13 14  2
M  END
> <Name>
Molecule2469

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2495

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
204.18058

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2474
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 N   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
   -1.6321   -2.2464    0.0000 C   0  0  0
   -3.1114   -2.3441    0.0000 N   0  0  0
   -3.4619   -3.8026    0.0000 C   0  0  0
   -2.1831   -4.5866    0.0000 C   0  0  0
   -1.0423   -3.6127    0.0000 S   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  2  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  7 11  1
M  END
> <Name>
Molecule2474

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2500

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
169.20428

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2475
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.8574   -1.6113    0.0000 O   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  3
    1.4975   -1.8485    0.0000 C   0  0  3
    1.4975   -3.0485    0.0000 O   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -1.0666   -3.0480    0.0000 Cl  0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
  5 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  2 21  1
 16 21  1
M  END
> <Name>
Molecule2475

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2502

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
296.74762

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2477
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.7073   -8.8766    0.0000 O   0  5  0
    5.5329   -8.6298    0.0000 N   0  3  0
    4.7323   -9.5237    0.0000 O   0  0  0
    5.0663   -7.2034    0.0000 C   0  0  0
    6.0655   -6.0846    0.0000 C   0  0  0
    5.5962   -4.6599    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -0.9991    2.7132    0.0000 Cl  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.3560   -1.3452    0.0000 Cl  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    3.1285   -5.4728    0.0000 C   0  0  0
    3.5978   -6.8975    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 14 16  2
 16 17  1
 17 18  1
 17 19  2
 19 20  1
 10 20  2
 13 20  1
  7 21  1
 21 22  2
  4 22  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2477

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2504

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
352.19528

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2480
  MOLSOFT 08121118112D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -2.3272    3.6028    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.9122   -1.4966    0.0000 C   0  0  0
   -4.9506   -0.8952    0.0000 O   0  0  0
   -3.9141   -2.6966    0.0000 O   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 F   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    3.8926    1.4990    0.0000 N   0  0  0
    3.8951    2.9990    0.0000 C   0  0  0
    5.1953    3.7469    0.0000 C   0  0  0
    6.4931    2.9949    0.0000 N   0  0  0
    6.4907    1.4949    0.0000 C   0  0  3
    7.5290    0.8932    0.0000 C   0  0  0
    5.1905    0.7469    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 F   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  6  8  1
  5  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  1
 13 15  2
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 20 19  1
 20 21  1
 20 22  1
 16 22  1
 15 23  1
 23 24  1
 23 25  2
  3 25  1
 11 25  1
M  END
> <Name>
Molecule2480

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2507

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
351.34786

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2482
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
   -1.5071    3.1728    0.0000 O   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  3
   -2.8039    1.2462    0.0000 C   0  0  3
   -3.8367    1.8573    0.0000 O   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  6 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  2 20  1
 20 21  1
 16 21  1
 21 22  2
  5 22  1
 13 22  1
M  END
> <Name>
Molecule2482

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2509

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
286.32395

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2483
  MOLSOFT 08121118112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 P   0  0  0
    3.9000    1.9500    0.0000 S   0  0  0
    2.5761    1.5169    0.0000 O   0  0  0
    2.5773    3.0177    0.0000 C   0  0  0
    1.5389    3.6192    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 S   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.4393    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  4  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
M  END
> <Name>
Molecule2483

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2510

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
258.33842

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2484
  MOLSOFT 08121118112D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 N   0  0  0
   -2.5951    3.0039    0.0000 N   0  0  0
   -3.8933    3.7570    0.0000 C   0  0  0
   -3.8934    5.2570    0.0000 C   0  0  0
   -5.1924    6.0070    0.0000 C   0  0  0
   -6.4915    5.2571    0.0000 C   0  0  0
   -6.4915    3.7571    0.0000 C   0  0  0
   -5.1925    3.0070    0.0000 C   0  0  0
   -7.7897    3.0040    0.0000 N   0  0  0
   -7.7876    1.5032    0.0000 N   0  0  0
   -9.0858    0.7501    0.0000 C   0  0  0
  -10.3850    1.5001    0.0000 C   0  0  0
  -11.6840    0.7501    0.0000 C   0  0  0
  -11.6840   -0.7499    0.0000 C   0  0  0
  -12.7232   -1.3499    0.0000 N   0  0  0
  -10.3850   -1.4999    0.0000 C   0  0  0
   -9.0859   -0.7499    0.0000 C   0  0  0
   -8.0467   -1.3499    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 19 21  1
 21 22  2
 16 22  1
 22 23  1
  5 24  1
 24 25  1
 24 26  2
  2 26  1
M  END
> <Name>
Molecule2484

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2511

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
346.38912

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
4

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
2

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2488
  MOLSOFT 08121118112D

  6  6  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 N   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  2  6  1
M  END
> <Name>
Molecule2488

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2515

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
82.10384

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2498
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.4530   -2.0330    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.0330   -4.0684    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.3560   -1.3452    0.0000 Cl  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 11 13  2
 13 14  1
  5 14  2
  8 14  1
M  END
> <Name>
Molecule2498

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2525

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.68268

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2500
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
M  END
> <Name>
Molecule2500

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2527

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
88.5355

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2504
  MOLSOFT 08121118112D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
   -6.5002    3.7446    0.0000 C   0  0  0
   -6.5050    5.2446    0.0000 C   0  0  0
   -7.8065    5.9905    0.0000 C   0  0  0
   -9.1031    5.2364    0.0000 C   0  0  0
   -9.0983    3.7364    0.0000 C   0  0  0
   -7.7969    2.9905    0.0000 C   0  0  0
  -10.4052    5.9826    0.0000 C   0  0  0
  -10.4124    7.4827    0.0000 C   0  0  0
  -11.7150    8.2265    0.0000 C   0  0  0
  -13.0105    7.4703    0.0000 C   0  0  0
  -14.0525    8.0653    0.0000 N   0  0  0
  -13.0033    5.9703    0.0000 C   0  0  0
  -11.7007    5.2265    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 11 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 17 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 23 25  1
 25 26  2
 20 26  1
M  END
> <Name>
Molecule2504

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2531

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
336.429

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2506
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.3606   -2.8684    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 O   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 S   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
   -3.6187   -1.4919    0.0000 N   0  3  0
   -3.6251   -2.6919    0.0000 O   0  0  0
   -4.6549   -0.8867    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  3 11  1
  6 11  1
  9 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule2506

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2533

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
210.20984

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2507
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
M  END
> <Name>
Molecule2507

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2534

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
54.09044

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2511
  MOLSOFT 08121118112D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 P   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    2.8608    1.3502    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 S   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 N   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.4393    0.5997    0.0000 C   0  0  0
   10.3999   -1.2000    0.0000 C   0  0  0
    9.0968    2.2508    0.0000 C   0  0  0
    8.0568    2.8494    0.0000 C   0  0  0
   10.1350    2.8526    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  4  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 11 13  1
 10 14  1
 14 15  1
 14 16  1
M  END
> <Name>
Molecule2511

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2538

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
267.3684

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2513
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 S   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 S   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  7  9  1
  2  9  1
M  END
> <Name>
Molecule2513

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2540

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
162.2763

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2515
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.1871   -2.1384    0.0000 O   0  0  0
    2.7771   -1.0106    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.7425    0.1385    0.0000 C   0  0  0
    5.2196   -0.1229    0.0000 C   0  0  0
    6.1845    1.0255    0.0000 C   0  0  0
    5.6723    2.4354    0.0000 C   0  0  0
    6.4442    3.3542    0.0000 Cl  0  0  0
    4.1953    2.6968    0.0000 C   0  0  0
    3.2304    1.5483    0.0000 C   0  0  0
    1.7949   -2.1837    0.0000 C   0  0  0
    2.2059   -3.3111    0.0000 Cl  0  0  0
    1.0242   -3.1035    0.0000 Cl  0  0  0
    0.6130   -1.9763    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  3  9  1
  2 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
 10 16  1
  2 17  1
 17 18  1
 17 19  1
 17 20  1
M  END
> <Name>
Molecule2515

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2542

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
370.48565

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2516
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
    3.9031    2.2508    0.0000 N   0  0  0
    4.9431    2.8494    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  4  8  1
  8  9  2
M  END
> <Name>
Molecule2516

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2543

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
126.1564

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2531
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -1.1110    2.8029    0.0000 O   0  5  0
   -2.1454    2.1947    0.0000 N   0  3  0
   -3.1892    2.7868    0.0000 O   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
    0.4500   -3.7982    0.0000 N   0  3  0
    1.4865   -4.4029    0.0000 O   0  0  0
   -0.5918   -4.3937    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 11 16  1
 16 17  2
  4 17  1
  8 17  1
  9 18  1
 18 19  2
 18 20  1
M  CHG  4   1  -1   2   1  18   1  20  -1
M  END
> <Name>
Molecule2531

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2559

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.22431

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule2532
  MOLSOFT 08121118112D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -9.0967    3.7462    0.0000 N   0  0  0
   -9.0947    5.2471    0.0000 C   0  0  0
  -10.3929    6.0001    0.0000 C   0  0  0
  -10.3912    7.2001    0.0000 O   0  0  0
  -10.3993    3.0007    0.0000 C   0  0  0
  -11.6967    3.7552    0.0000 C   0  0  0
  -12.7382    3.1591    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  8 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 16 19  1
 19 20  1
 20 21  1
 21 22  1
 19 23  1
 23 24  1
 24 25  1
M  END
> <Name>
Molecule2532

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2560

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
344.40815

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2533
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 C   0  0  0
   -3.6378    0.9001    0.0000 C   0  0  0
   -3.6383    2.0999    0.0000 C   0  0  0
   -2.5996    2.7004    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  1
  8 10  1
  8 11  1
M  END
> <Name>
Molecule2533

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2561

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
150.21756

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2534
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -3.3560    1.3452    0.0000 N   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 N   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
   -0.9971   -3.0138    0.0000 N   0  0  0
   -2.0337   -3.6184    0.0000 O   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.1749    2.6315    0.0000 C   0  0  3
    3.6243    2.9682    0.0000 O   0  0  0
    3.7308    4.4645    0.0000 C   0  0  3
    5.0039    5.2543    0.0000 C   0  0  0
    6.0620    4.6881    0.0000 O   0  0  0
    2.3406    5.0280    0.0000 C   0  0  3
    2.0517    6.1927    0.0000 O   0  0  0
    1.3751    3.8801    0.0000 C   0  0  3
    0.1776    3.9578    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  4  7  2
  7  8  1
  8  9  2
  9 10  1
 11 10  1
 11 12  1
 13 12  1
 13 14  1
 14 15  1
 13 16  1
 16 17  1
 16 18  1
 11 18  1
 18 19  1
 10 20  1
  7 20  1
 20 21  2
  2 21  1
M  END
> <Name>
Molecule2534

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2562

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
298.25536

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2544
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    5.1877   -7.2109    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 10 13  1
 13 14  2
M  END
> <Name>
Molecule2544

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2572

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
193.24229

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2546
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
M  END
> <Name>
Molecule2546

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2574

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
108.13782

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2547
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
   -6.3812    2.8952    0.0000 C   0  0  0
   -6.4761    1.6989    0.0000 O   0  0  0
   -5.2400    0.8500    0.0000 C   0  0  0
   -5.2400   -0.9600    0.0000 C   0  0  0
   -4.0100   -1.6600    0.0000 C   0  0  0
   -2.8200   -0.9500    0.0000 C   0  0  0
   -1.6200   -1.6600    0.0000 N   0  0  0
   -0.4200   -0.9500    0.0000 C   0  0  0
   -0.4400    0.8600    0.0000 C   0  0  0
   -1.6400    1.5400    0.0000 C   0  0  0
   -2.8200    0.8500    0.0000 C   0  0  0
   -4.0400    1.5300    0.0000 C   0  0  0
    0.9300    1.1400    0.0000 C   0  0  0
    1.6300    2.3600    0.0000 C   0  0  0
    3.0300    2.3300    0.0000 C   0  0  0
    3.7200    1.1200    0.0000 C   0  0  0
    3.0200    0.0000    0.0000 C   0  0  0
    3.7100   -1.2800    0.0000 C   0  0  0
    2.9900   -2.4800    0.0000 C   0  0  0
    1.6100   -2.4500    0.0000 C   0  0  0
    0.9200   -1.2600    0.0000 C   0  0  0
    1.6200    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  6 11  1
 11 12  2
  3 12  1
  9 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
  8 21  1
 21 22  2
 13 22  1
 17 22  1
M  END
> <Name>
Molecule2547

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2576

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
283.32331

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2548
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 Cl  0  0  0
    0.2609    1.3502    0.0000 Cl  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394   -0.5997    0.0000 N   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  3
M  END
> <Name>
Molecule2548

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2577

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
144.3871

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2551
  MOLSOFT 08121118112D

 34 37  0  0  0  0  0  0  0  0999 V2000
   -4.6549    0.8867    0.0000 O   0  5  0
   -3.6187    1.4919    0.0000 N   0  3  0
   -3.6251    2.6919    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    4.0872    0.0382    0.0000 C   0  0  0
    4.8208    1.3475    0.0000 N   0  0  0
    6.3215    1.3677    0.0000 O   0  0  0
    7.0552    2.6770    0.0000 C   0  0  0
    8.5559    2.6972    0.0000 C   0  0  0
    9.3208    1.4068    0.0000 C   0  0  0
   10.8207    1.4240    0.0000 C   0  0  0
   11.5558    2.7315    0.0000 C   0  0  0
   10.7910    4.0219    0.0000 C   0  0  0
    9.2911    4.0047    0.0000 C   0  0  0
    8.5286    5.2974    0.0000 N   0  3  0
    9.1182    6.3426    0.0000 O   0  0  0
    7.3286    5.2858    0.0000 O   0  5  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.6506   -1.8071    0.0000 C   0  0  0
    6.1201   -2.1080    0.0000 C   0  0  0
    6.5944   -3.5310    0.0000 C   0  0  0
    7.7700   -3.7717    0.0000 Cl  0  0  0
    5.5991   -4.6533    0.0000 C   0  0  0
    4.1295   -4.3524    0.0000 C   0  0  0
    3.3333   -5.2502    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
 21 22  1
 22 23  2
 22 24  1
 11 25  1
  7 25  1
 25 26  1
 26 27  1
 27 28  2
 28 29  1
 29 30  2
 30 31  1
 30 32  1
 32 33  2
 27 33  1
 33 34  1
M  CHG  4   1  -1   2   1  22   1  24  -1
M  END
> <Name>
Molecule2551

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2580

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
500.291

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule2558
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    3.8926    1.4991    0.0000 S   0  0  0
    4.9322    0.8997    0.0000 O   0  0  0
    3.8923    2.6991    0.0000 O   0  0  0
    4.9316    2.0996    0.0000 O   0  0  0
   -1.2907   -2.9981    0.0000 N   0  3  0
   -2.3272   -3.6028    0.0000 O   0  0  0
   -0.2489   -3.5938    0.0000 O   0  5  0
   -3.9122    1.4966    0.0000 N   0  3  0
   -4.9506    0.8952    0.0000 O   0  0  0
   -3.9141    2.6966    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
  9 12  1
 12 13  2
 12 14  2
 12 15  1
  5 16  1
 16 17  2
 16 18  1
  3 19  1
 19 20  2
 19 21  1
M  CHG  4  16   1  18  -1  19   1  21  -1
M  END
> <Name>
Molecule2558

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2587

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
314.22823

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule2561
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -3.0925   -0.3137    0.0000 C   0  0  0
   -2.0662    0.3081    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 O   0  0  0
    0.0000    0.8660    0.0000 C   0  0  3
   -1.3001    1.6359    0.0000 C   0  0  0
   -1.3009    2.8359    0.0000 O   0  0  0
   -2.3391    1.0355    0.0000 N   0  0  0
    1.3000    1.6354    0.0000 C   0  0  0
    1.2999    2.8354    0.0000 O   0  0  0
    2.6000    0.8854    0.0000 O   0  0  0
    3.6394    1.4851    0.0000 C   0  0  0
   -0.7667   -1.9439    0.0000 C   0  0  3
    0.2728   -2.5435    0.0000 C   0  0  0
   -1.8055   -2.5446    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  5  4  1
  3  5  1
  5  6  1
  6  7  2
  6  8  1
  5  9  1
  9 10  2
  9 11  1
 11 12  1
  3 13  1
 13 14  1
 13 15  1
M  END
> <Name>
Molecule2561

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2590

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
217.21909

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2565
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -3.8550    3.0181    0.0000 C   0  0  0
   -3.2691    1.9709    0.0000 C   0  0  0
   -3.8948    0.6257    0.0000 N   0  0  0
   -2.7999   -0.3598    0.0000 C   0  0  0
   -2.7999   -1.8770    0.0000 C   0  0  0
   -1.4860   -2.6434    0.0000 C   0  0  0
   -0.1877   -1.8770    0.0000 C   0  0  0
    1.0949   -2.6434    0.0000 C   0  0  0
    2.4088   -1.8770    0.0000 C   0  0  0
    2.4088   -0.3598    0.0000 C   0  0  0
    3.7071    0.3910    0.0000 C   0  0  0
    3.7071    1.8770    0.0000 C   0  0  0
    2.3775    2.6434    0.0000 C   0  0  0
    2.3681    3.8434    0.0000 O   0  0  0
    1.0949    1.8770    0.0000 C   0  0  0
    1.0949    0.3910    0.0000 C   0  0  0
   -0.1877   -0.3598    0.0000 C   0  0  0
   -1.4860    0.3910    0.0000 C   0  0  0
   -1.7832    1.7988    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
 10 16  1
 16 17  1
  7 17  1
 17 18  2
  4 18  1
 18 19  1
  2 19  2
M  END
> <Name>
Molecule2565

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2595

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
248.27928

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2567
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.2561   -5.8559    0.0000 C   0  0  0
    1.2951   -5.2556    0.0000 C   0  0  0
    2.3344   -5.8556    0.0000 C   0  0  0
    1.2956   -3.7547    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    4.9292   -5.8600    0.0000 O   0  0  0
    2.8509   -5.8560    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  5 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
M  END
> <Name>
Molecule2567

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2597

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
237.2518

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2568
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
    0.0000    3.0008    0.0000 C   0  0  0
    1.2978    3.7529    0.0000 C   0  0  0
    1.2954    5.2529    0.0000 C   0  0  0
   -0.0048    6.0009    0.0000 C   0  0  0
   -1.3026    5.2488    0.0000 C   0  0  0
   -1.3002    3.7488    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
  6 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
M  END
> <Name>
Molecule2568

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2598

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
211.30218

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2572
  MOLSOFT 08121118112D

  3  2  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.3394    0.1503    0.0000 S   0  0  0
  1  2  1
  2  3  1
M  END
> <Name>
Molecule2572

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2602

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
62.13403

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2573
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 F   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000   -0.4500    0.0000 F   0  0  0
    0.2606    0.1503    0.0000 Cl  0  0  0
    2.3394    0.1503    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
M  END
> <Name>
Molecule2573

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2603

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
165.3645

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
5

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2580
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 O   0  0  0
   10.1394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  1
M  END
> <Name>
Molecule2580

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2610

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
160.16778

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2584
  MOLSOFT 08121118112D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.2456    0.8516    0.0000 C   0  0  0
    3.3676    1.2772    0.0000 N   0  0  0
    3.6082    2.7577    0.0000 C   0  0  0
    2.2422    2.8948    0.0000 C   0  0  0
    1.8615    4.3457    0.0000 C   0  0  0
    2.8916    5.5095    0.0000 C   0  0  0
    1.4890    6.0414    0.0000 O   0  0  0
    0.0000    6.2222    0.0000 C   0  0  0
   -1.4891    6.0414    0.0000 C   0  0  0
   -2.8916    5.5095    0.0000 O   0  0  0
   -4.1261    4.6573    0.0000 C   0  0  0
   -5.1208    3.5346    0.0000 C   0  0  0
   -5.8178    2.2064    0.0000 O   0  0  0
   -6.1768    0.7500    0.0000 C   0  0  0
   -6.1768   -0.7500    0.0000 C   0  0  0
   -5.8178   -2.2064    0.0000 O   0  0  0
   -5.1207   -3.5346    0.0000 C   0  0  0
   -4.1261   -4.6574    0.0000 C   0  0  0
   -2.8916   -5.5095    0.0000 O   0  0  0
   -1.4890   -6.0414    0.0000 C   0  0  0
    0.0000   -6.2222    0.0000 C   0  0  0
    1.4891   -6.0414    0.0000 O   0  0  0
    2.8916   -5.5095    0.0000 C   0  0  0
    4.1261   -4.6574    0.0000 C   0  0  0
    5.1208   -3.5346    0.0000 O   0  0  0
    5.8178   -2.2064    0.0000 C   0  0  0
    4.2751   -2.0184    0.0000 C   0  0  0
    3.5980   -0.6799    0.0000 C   0  0  0
    4.5295    0.3285    0.0000 C   0  0  0
    6.1768    0.7500    0.0000 C   0  0  0
    6.1768   -0.7500    0.0000 C   0  0  0
    5.8178    2.2064    0.0000 C   0  0  0
    6.9399    2.6319    0.0000 S   0  0  0
    5.1207    3.5346    0.0000 C   0  0  0
    4.1261    4.6574    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  1
 23 24  1
 24 25  1
 25 26  1
 26 27  2
 27 28  1
 28 29  2
  2 29  1
 29 30  1
 30 31  2
 26 31  1
 30 32  1
 32 33  2
 32 34  1
  3 34  1
 34 35  2
  6 35  1
M  END
> <Name>
Molecule2584

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2614

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
503.60771

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2586
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  0  0
   -2.5973    1.5031    0.0000 N   0  3  0
   -2.5956    2.7031    0.0000 O   0  0  0
   -3.6375    0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  6  8  1
  8  9  2
  8 10  1
  5 11  1
 11 12  2
 11 13  1
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule2586

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2616

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
181.14548

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2590
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  5  0
   -2.6111    0.7486    0.0000 N   0  3  0
   -1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
  2 11  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2590

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2620

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
147.13409

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2594
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
    0.0806    2.2568    0.0000 C   0  0  0
   -1.5429    2.2568    0.0000 C   0  0  0
   -2.5561    3.3736    0.0000 C   0  0  0
   -4.0529    3.0512    0.0000 C   0  0  0
   -4.4905    1.5889    0.0000 C   0  0  0
   -3.5003    0.4951    0.0000 C   0  0  0
   -2.0034    0.8175    0.0000 C   0  0  0
   -0.7254    0.0461    0.0000 C   0  0  0
    0.5757    0.7830    0.0000 C   0  0  0
    1.8538    0.0461    0.0000 C   0  0  0
    1.8538   -1.4047    0.0000 C   0  0  0
    0.5757   -2.1416    0.0000 C   0  0  0
    0.5757   -3.6269    0.0000 C   0  0  0
   -0.7254   -4.3638    0.0000 C   0  0  0
   -2.0034   -3.6269    0.0000 C   0  0  0
   -3.2930   -4.3638    0.0000 C   0  0  0
   -4.6171   -3.6269    0.0000 C   0  0  0
   -4.6171   -2.1416    0.0000 C   0  0  0
   -3.2930   -1.4047    0.0000 C   0  0  0
   -2.0034   -2.1416    0.0000 C   0  0  0
   -0.7254   -1.4047    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  1  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 15 20  1
 20 21  2
  8 21  1
 12 21  1
M  END
> <Name>
Molecule2594

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2624

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
266.33585

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2600
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    9.8725   -3.0419    0.0000 O   0  0  0
    9.2719   -1.9747    0.0000 C   0  0  0
    8.0474   -1.9615    0.0000 O   0  0  0
   10.0528   -0.6571    0.0000 C   0  0  0
   11.5842   -0.6736    0.0000 C   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  7  1
  6  7  2
  6  8  2
M  CHG  2   6   1   8  -1
M  END
> <Name>
Molecule2600

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2630

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
115.09069

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2601
  MOLSOFT 08121118112D

 46 51  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -3.8758    6.0130    0.0000 C   0  0  0
   -3.8669    7.5130    0.0000 C   0  0  0
   -2.5634    8.2553    0.0000 C   0  0  0
   -2.5545    9.7560    0.0000 C   0  0  0
   -1.2499   10.4963    0.0000 C   0  0  0
   -1.2386   11.9963    0.0000 C   0  0  0
   -2.5320   12.7560    0.0000 C   0  0  0
   -3.8366   12.0158    0.0000 C   0  0  0
   -3.8479   10.5158    0.0000 C   0  0  0
   -5.1533    9.7753    0.0000 S   0  0  0
   -6.1883   10.3824    0.0000 O   0  0  0
   -5.1620    8.5753    0.0000 O   0  0  0
   -6.1967    9.1826    0.0000 O   0  0  0
   -2.5238   14.2568    0.0000 N   0  0  0
   -3.8190   15.0151    0.0000 N   0  0  0
   -3.8108   16.5159    0.0000 C   0  0  0
   -2.4951   17.2616    0.0000 C   0  0  0
   -1.4591   16.6561    0.0000 O   0  0  0
   -2.4914   18.7589    0.0000 C   0  0  0
   -3.8042   19.5108    0.0000 C   0  0  0
   -5.1025   18.7654    0.0000 C   0  0  0
   -6.3970   19.5173    0.0000 C   0  0  0
   -7.6953   18.7719    0.0000 C   0  0  0
   -7.6991   17.2747    0.0000 C   0  0  0
   -6.4045   16.5228    0.0000 C   0  0  0
   -5.1062   17.2682    0.0000 C   0  0  0
   -1.2688    7.4976    0.0000 C   0  0  0
   -1.2777    5.9976    0.0000 C   0  0  0
    0.0353    8.2403    0.0000 S   0  0  0
    0.0432    9.4403    0.0000 O   0  0  0
    1.0708    7.6338    0.0000 O   0  0  0
    1.0784    8.8336    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
 23 24  1
 24 25  2
 24 26  2
 24 27  1
 21 28  1
 28 29  2
 29 30  1
 30 31  2
 31 32  1
 31 33  1
 33 34  2
 34 35  1
 35 36  2
 36 37  1
 37 38  2
 38 39  1
 39 40  2
 30 40  1
 35 40  1
 17 41  1
 41 42  2
 14 42  1
 41 43  1
 43 44  2
 43 45  2
 43 46  1
M  END
> <Name>
Molecule2601

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2631

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
654.66908

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
2

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2603
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
   10.1394   -1.3343    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    9.0969    0.4636    0.0000 C   0  0  0
   10.1371   -0.1344    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 N   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  3
    5.2024   -2.6932    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -3.0008    0.0000 C   0  0  0
   -1.2122   -3.8625    0.0000 C   0  0  0
   -0.7464   -5.2884    0.0000 C   0  0  0
    0.7536   -5.2860    0.0000 C   0  0  0
    1.2149   -3.8587    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 11 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 18 22  1
M  END
> <Name>
Molecule2603

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2633

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
307.42775

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2604
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 S   0  0  0
    3.8760   -0.7669    0.0000 C   0  0  0
    3.8773   -2.2677    0.0000 C   0  0  0
    2.8389   -2.8692    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  5  7  1
  7  8  1
  8  9  1
  5 10  1
 10 11  1
 11 12  1
 12 13  1
M  END
> <Name>
Molecule2604

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2634

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
202.39984

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2607
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    9.5061    0.1146    0.0000 C   0  0  0
   10.2615   -0.7448    0.0000 N   0  0  0
   11.6944   -0.6082    0.0000 C   0  0  0
   12.2688   -1.9252    0.0000 N   0  0  0
   11.1733   -2.8694    0.0000 C   0  0  0
   11.1529   -4.3000    0.0000 C   0  0  0
    9.9041   -4.9801    0.0000 C   0  0  0
    8.6754   -4.2646    0.0000 C   0  0  0
    7.4441   -4.9450    0.0000 C   0  0  0
    6.1979   -4.2291    0.0000 C   0  0  0
    6.2184   -2.7985    0.0000 C   0  0  0
    7.4848   -2.1011    0.0000 C   0  0  0
    8.6959   -2.8339    0.0000 C   0  0  0
    9.9448   -2.1363    0.0000 C   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  8 13  1
 13 14  2
  2 14  1
  5 14  1
  3 16  1
 15 16  2
 15 17  2
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule2607

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2637

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
223.23335

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2611
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.1541   -0.9053    0.0000 C   0  0  0
    5.1933   -1.5053    0.0000 C   0  0  0
    6.2324   -0.9050    0.0000 O   0  0  0
    5.1929   -3.0062    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    2.8509   -5.8560    0.0000 O   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    5.1895   -7.5109    0.0000 C   0  0  0
    6.4885   -8.2610    0.0000 C   0  0  0
    7.7875   -7.5110    0.0000 C   0  0  0
    7.7876   -6.0110    0.0000 C   0  0  0
    6.4885   -5.2610    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
  5 14  1
 14 15  2
 14 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
M  END
> <Name>
Molecule2611

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2641

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
285.2946

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2612
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.3272    3.6028    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2907   -2.9981    0.0000 C   0  0  3
   -2.5870   -3.7544    0.0000 O   0  0  0
   -2.5812   -5.2552    0.0000 C   0  0  0
   -3.6177   -5.8599    0.0000 O   0  0  0
   -1.5395   -5.8509    0.0000 C   0  0  0
    0.0107   -3.7458    0.0000 C   0  0  0
    0.0140   -4.9458    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  7  6  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
  7 12  1
 12 13  2
  6 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  3 19  1
 14 19  1
M  END
> <Name>
Molecule2612

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2642

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
256.29644

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2614
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -3.9014    3.7484    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -1.5630    3.6021    0.0000 O   0  0  0
   -3.9069    5.2492    0.0000 N   0  3  0
   -4.9479    5.8460    0.0000 O   0  0  0
   -2.8697    5.8526    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
  5 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
 15 18  1
 18 19  2
 18 20  1
M  CHG  4   8   1  10  -1  18   1  20  -1
M  END
> <Name>
Molecule2614

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2644

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.20171

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule2616
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.5981    1.5000    0.0000 C   0  0  3
    3.8917    2.2500    0.0000 O   0  0  0
    2.5981    3.0000    0.0000 C   0  0  3
    1.2990    3.7500    0.0000 C   0  0  0
    1.2990    5.2500    0.0000 C   0  0  0
    0.0000    6.0000    0.0000 C   0  0  0
   -1.2991    5.2500    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  5  4  1
  5  6  1
  7  6  1
  5  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
  4 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  3 21  1
 16 21  1
M  END
> <Name>
Molecule2616

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2646

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
272.34044

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2617
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    9.6570    0.4044    0.0000 O   0  0  0
   10.2251   -0.6051    0.0000 C   0  0  3
   11.6738   -0.6208    0.0000 C   0  0  0
    9.4864   -1.8516    0.0000 C   0  0  0
    8.0385   -1.8381    0.0000 C   0  0  0
    7.3028   -3.0852    0.0000 C   0  0  0
    8.0151   -4.3459    0.0000 C   0  0  0
    9.4630   -4.3594    0.0000 C   0  0  0
   10.1987   -3.1123    0.0000 C   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  2  1  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  3 11  1
 10 11  2
 10 12  2
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule2617

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2647

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
163.17656

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2621
  MOLSOFT 08121118112D

 22 21  0  0  0  0  0  0  0  0999 V2000
   12.9999   -1.2000    0.0000 N   0  0  0
   12.9999    0.0000    0.0000 C   0  0  3
   11.6999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
    9.0999    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 N   0  0  0
    7.7969   -1.5008    0.0000 C   0  0  0
    6.4960   -2.2494    0.0000 C   0  0  0
    6.4936   -3.4494    0.0000 O   0  0  0
    5.4578   -1.6476    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    5.2000   -1.2000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 S   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.3393    0.1503    0.0000 O   0  0  0
   14.2999    1.9500    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
  7 12  1
 12 13  2
 14 12  1
 14 15  1
 14 16  1
 16 17  1
 17 18  1
 18 19  2
  2 20  1
 20 21  2
 20 22  1
M  END
> <Name>
Molecule2621

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2651

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
336.32164

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2632
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  2  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
M  END
> <Name>
Molecule2632

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2662

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.16132

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2633
  MOLSOFT 08121118112D

 40 44  0  0  0  0  0  0  0  0999 V2000
    5.8191   -1.7548    0.0000 C   0  0  0
    5.8254   -0.5548    0.0000 C   0  0  0
    4.5671    0.2243    0.0000 C   0  0  3
    4.5439    1.4241    0.0000 O   0  0  0
    4.5671   -1.2660    0.0000 C   0  0  0
    3.2691   -2.0191    0.0000 C   0  0  3
    3.2722   -3.5199    0.0000 O   0  0  0
    4.5730   -4.2685    0.0000 C   0  0  3
    4.5783   -5.7685    0.0000 C   0  0  0
    5.8799   -6.5140    0.0000 C   0  0  3
    5.8840   -7.7140    0.0000 N   0  0  0
    7.1763   -5.7595    0.0000 C   0  0  3
    8.2176   -6.3559    0.0000 O   0  0  0
    7.1711   -4.2595    0.0000 C   0  0  3
    8.2083   -3.6559    0.0000 C   0  0  0
    5.8695   -3.5140    0.0000 O   0  0  0
    1.9711   -1.2660    0.0000 C   0  0  0
    0.6891   -2.0191    0.0000 C   0  0  0
    0.6923   -3.2191    0.0000 O   0  0  0
   -0.6089   -1.2660    0.0000 C   0  0  0
   -1.9070   -2.0191    0.0000 C   0  0  0
   -1.9070   -3.2191    0.0000 O   0  0  0
   -3.2050   -1.2660    0.0000 C   0  0  0
   -4.5030   -2.0191    0.0000 C   0  0  0
   -4.5030   -3.2191    0.0000 O   0  0  0
   -5.8010   -1.2660    0.0000 C   0  0  0
   -5.8010    0.2243    0.0000 C   0  0  0
   -4.5030    0.9935    0.0000 C   0  0  0
   -4.5030    2.1935    0.0000 O   0  0  0
   -3.2050    0.2243    0.0000 C   0  0  0
   -1.9070    0.9935    0.0000 C   0  0  0
   -1.9070    2.1935    0.0000 O   0  0  0
   -0.6089    0.2243    0.0000 C   0  0  0
    0.6891    0.9935    0.0000 C   0  0  0
    1.9711    0.2243    0.0000 C   0  0  0
    3.2691    0.9935    0.0000 C   0  0  3
    3.2660    2.4940    0.0000 C   0  0  0
    4.3042    3.0958    0.0000 O   0  0  0
    1.9652    3.2426    0.0000 O   0  0  0
    1.9627    4.4426    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  6  5  1
  6  7  1
  8  7  1
  8  9  1
 10  9  1
 10 11  1
 10 12  1
 12 13  1
 12 14  1
 14 15  1
 14 16  1
  8 16  1
  6 17  1
 17 18  2
 18 19  1
 18 20  1
 20 21  1
 21 22  2
 21 23  1
 23 24  2
 24 25  1
 24 26  1
 26 27  2
 27 28  1
 28 29  1
 28 30  2
 23 30  1
 30 31  1
 31 32  2
 31 33  1
 20 33  2
 33 34  1
 34 35  2
 17 35  1
 36 35  1
  3 36  1
 36 37  1
 37 38  2
 37 39  1
 39 40  1
M  END
> <Name>
Molecule2633

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2663

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
557.54584

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2634
  MOLSOFT 08121118112D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -2.3272    3.6028    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.9122   -1.4966    0.0000 C   0  0  0
   -4.9506   -0.8952    0.0000 O   0  0  0
   -3.9141   -2.6966    0.0000 O   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 F   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 F   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    3.8926    1.4990    0.0000 C   0  0  0
    3.8951    2.9990    0.0000 C   0  0  0
    5.1953    3.7469    0.0000 C   0  0  0
    6.4931    2.9949    0.0000 C   0  0  0
    7.5333    3.5932    0.0000 O   0  0  0
    6.4907    1.4949    0.0000 C   0  0  0
    5.1905    0.7469    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  6  8  1
  5  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  1
 13 15  2
 15 16  1
 16 17  1
 16 18  2
  3 18  1
 11 18  1
 15 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 22 24  1
 24 25  2
 19 25  1
M  END
> <Name>
Molecule2634

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2664

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
345.29692

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2635
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.9040    0.4424    0.0000 N   0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    4.9372   -1.3609    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.8915   -3.7585    0.0000 C   0  0  0
    3.8864   -5.2585    0.0000 C   0  0  0
    2.5847   -6.0040    0.0000 C   0  0  0
    1.2883   -5.2495    0.0000 C   0  0  0
    1.2935   -3.7495    0.0000 C   0  0  0
    2.5765   -7.5048    0.0000 C   0  0  0
    1.5343   -8.0997    0.0000 O   0  0  0
    3.6126   -8.1102    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  4 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 14 17  1
 17 18  2
 17 19  1
M  END
> <Name>
Molecule2635

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2665

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
256.25668

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2636
  MOLSOFT 08121118112D

 27 28  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    5.1972   -1.5121    0.0000 C   0  0  0
    6.2387   -0.9161    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 N   0  0  0
   -2.5951    3.0039    0.0000 N   0  0  0
   -3.8933    3.7570    0.0000 C   0  0  0
   -3.8934    5.2570    0.0000 C   0  0  0
   -2.8542    5.8570    0.0000 Cl  0  0  0
   -5.1924    6.0070    0.0000 C   0  0  0
   -6.4915    5.2571    0.0000 C   0  0  0
   -6.4915    3.7571    0.0000 C   0  0  0
   -5.1925    3.0070    0.0000 C   0  0  0
   -5.1925    1.8070    0.0000 Cl  0  0  0
   -7.7928    6.0048    0.0000 N   0  3  0
   -8.8312    5.4034    0.0000 O   0  0  0
   -7.7948    7.2048    0.0000 O   0  5  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  4  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  2
 18 19  1
 19 20  2
 14 20  1
 20 21  1
 18 22  1
 22 23  2
 22 24  1
 11 25  1
 25 26  1
 25 27  2
  8 27  1
M  CHG  2  22   1  24  -1
M  END
> <Name>
Molecule2636

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2666

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
433.67369

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2638
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -4.5563    2.3639    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 11 16  1
 16 17  2
 17 18  1
 18 19  2
  6 19  1
 10 19  1
M  END
> <Name>
Molecule2638

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
2

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2668

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
242.31446

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2641
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
    0.0882   -4.4161    0.0000 O   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  2
  2 19  1
 19 20  1
 11 20  1
 20 21  2
  4 21  1
  8 21  1
M  END
> <Name>
Molecule2641

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2671

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.30867

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2642
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -4.6150    8.1324    0.0000 C   0  0  0
   -3.5785    7.5278    0.0000 N   0  0  0
   -2.5368    8.1235    0.0000 C   0  0  0
   -3.5842    6.0270    0.0000 C   0  0  0
   -2.2878    5.2708    0.0000 C   0  0  0
   -2.2935    3.7700    0.0000 N   0  0  0
   -0.9971    3.0138    0.0000 C   0  0  0
    0.0446    3.6095    0.0000 O   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
    4.0896    0.0290    0.0000 C   0  0  0
    4.9234    1.2700    0.0000 C   0  0  0
    6.4199    1.1671    0.0000 C   0  0  0
    7.0791   -0.1803    0.0000 C   0  0  0
    6.2418   -1.4248    0.0000 C   0  0  0
    4.7453   -1.3220    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  1
  9 17  1
 13 17  2
 15 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
M  END
> <Name>
Molecule2642

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2672

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
308.3743

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2648
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6384   -0.9011    0.0000 C   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    2.5984   -2.7004    0.0000 C   0  0  0
    3.6377   -2.1009    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    0.0000    3.0008    0.0000 C   0  0  0
    1.2978    3.7529    0.0000 C   0  0  0
    1.2954    5.2529    0.0000 C   0  0  0
   -0.0048    6.0009    0.0000 C   0  0  0
   -1.3026    5.2488    0.0000 C   0  0  0
   -1.3002    3.7488    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
 11 12  1
  7 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
M  END
> <Name>
Molecule2648

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2678

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
241.32816

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2650
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.4393    0.5997    0.0000 Cl  0  0  0
    5.2030   -1.5008    0.0000 N   0  0  0
    6.2431   -2.0994    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
  6 12  1
 12 13  2
M  END
> <Name>
Molecule2650

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2680

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
208.64272

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2651
  MOLSOFT 08121118112D

 24 28  0  0  0  0  0  0  0  0999 V2000
    1.0826    4.4659    0.0000 C   0  0  0
    1.4177    3.3136    0.0000 O   0  0  0
    0.3800    2.2300    0.0000 C   0  0  0
   -1.1000    2.6000    0.0000 C   0  0  0
   -2.1700    1.4900    0.0000 C   0  0  0
   -3.7200    1.5500    0.0000 O   0  0  0
   -4.2600    0.1100    0.0000 C   0  0  3
   -5.5400   -0.7500    0.0000 O   0  0  0
   -5.0900   -2.2300    0.0000 C   0  0  0
   -3.5500   -2.2900    0.0000 C   0  0  0
   -3.0300   -0.8400    0.0000 C   0  0  3
   -1.7500    0.0300    0.0000 C   0  0  0
   -0.2500   -0.3400    0.0000 C   0  0  0
    0.1600   -1.8300    0.0000 O   0  0  0
    1.6600   -2.2000    0.0000 C   0  0  0
    1.9900   -3.3537    0.0000 O   0  0  0
    2.7400   -1.0900    0.0000 C   0  0  0
    2.2900    0.3700    0.0000 C   0  0  0
    3.5900    1.2300    0.0000 C   0  0  3
    3.6294    2.4294    0.0000 O   0  0  0
    4.8000    0.3100    0.0000 C   0  0  0
    4.2800   -1.1300    0.0000 C   0  0  3
    4.9567   -2.1210    0.0000 O   0  0  0
    0.8000    0.7300    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  9 10  2
 11 10  1
  7 11  1
 11 12  1
  5 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 15 17  1
 17 18  2
 19 18  1
 19 20  1
 19 21  1
 22 21  1
 22 17  1
 22 23  1
 18 24  1
  3 24  1
 13 24  2
M  END
> <Name>
Molecule2651

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2681

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
330.28886

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2655
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 N   0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0
   -1.3064    4.9494    0.0000 O   0  0  0
   -2.3421    3.1476    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
   -2.5987   -1.5004    0.0000 C   0  0  0
   -3.9511   -0.8815    0.0000 O   0  0  0
   -4.9530   -1.9978    0.0000 C   0  0  0
   -4.2010   -3.2957    0.0000 C   0  0  0
   -2.7343   -2.9815    0.0000 C   0  0  0
   -6.4437   -1.8467    0.0000 N   0  3  0
   -7.1460   -2.8196    0.0000 O   0  0  0
   -6.9354   -0.7521    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
  7 12  2
 12 13  1
 13 14  2
  5 14  1
 13 15  1
 15 16  1
 16 17  1
 17 18  2
 18 19  1
 15 19  2
 17 20  1
 20 21  2
 20 22  1
M  CHG  2  20   1  22  -1
M  END
> <Name>
Molecule2655

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
2

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2685

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
306.2343

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2656
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Br  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 Br  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Br  0  0  0
    2.6000   -1.2000    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  4  6  1
M  END
> <Name>
Molecule2656

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2686

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
345.65328

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2658
  MOLSOFT 08121118112D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -8.6560   -3.4233    0.0000 C   0  0  0
   -7.6127   -2.8305    0.0000 N   0  0  0
   -7.6024   -1.3305    0.0000 C   0  0  0
   -6.2982   -0.5894    0.0000 C   0  0  0
   -5.0040   -1.3483    0.0000 N   0  0  0
   -5.0147   -2.8483    0.0000 C   0  0  0
   -6.3188   -3.5894    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    0.0000   -2.8198    0.0000 C   0  0  0
    0.7446   -4.0306    0.0000 C   0  0  0
   -0.7554   -4.0240    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    4.7737   -1.2093    0.0000 O   0  0  0
    3.7372    0.8244    0.0000 N   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    2.4694    2.7388    0.0000 O   0  0  0
    1.2274    0.8244    0.0000 N   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -4.7428    1.4191    0.0000 F   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  2  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 12 14  1
 11 15  1
 15 16  2
 16 17  1
 17 18  2
 17 19  1
 19 20  1
 20 21  2
 20 22  1
 15 22  1
 22 23  1
 10 23  2
 23 24  1
 24 25  2
  8 25  1
 25 26  1
M  END
> <Name>
Molecule2658

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2688

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
357.3821

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2660
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -2.3272    3.6028    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 N   0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  3 12  1
  7 12  1
M  END
> <Name>
Molecule2660

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2690

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
161.16068

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2662
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -3.8563   -5.3128    0.0000 O   0  5  0
   -2.8131   -4.7196    0.0000 N   0  3  0
   -1.7780   -5.3267    0.0000 O   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
  5 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  4 21  1
 21 22  1
 11 22  1
 22 23  2
 14 23  1
 18 23  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2662

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2692

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
299.32271

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2663
  MOLSOFT 08121118112D

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   18.1999   -1.2000    0.0000 C   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.7998    0.0000    0.0000 C   0  0  0
   22.0998    0.7500    0.0000 C   0  0  0
   23.3998    0.0000    0.0000 C   0  0  0
   23.3998   -1.2000    0.0000 C   0  0  0
   24.6998    0.7500    0.0000 C   0  0  0
   25.9998    0.0000    0.0000 C   0  0  0
   27.2998    0.7500    0.0000 C   0  0  0
   27.2998    1.9500    0.0000 O   0  0  0
   28.5998    0.0000    0.0000 O   0  0  0
   29.6392    0.5997    0.0000 C   0  0  0
   11.6999    1.9500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 16 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 21 23  1
 23 24  2
 24 25  1
 25 26  2
 25 27  1
 27 28  1
 11 29  1
  7 30  1
M  END
> <Name>
Molecule2663

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2693

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
408.52987

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2666
  MOLSOFT 08121118112D

  9 10  0  0  0  0  0  0  0  0999 V2000
   -1.1302    2.6794    0.0000 O   0  0  0
   -0.2817    1.8309    0.0000 C   0  0  0
   -0.2817    0.3219    0.0000 C   0  0  0
    1.2474    0.3219    0.0000 C   0  0  3
    2.5149   -0.4426    0.0000 S   0  0  0
    3.8026    0.3219    0.0000 C   0  0  0
    3.8026    1.8309    0.0000 C   0  0  0
    2.5149    2.5552    0.0000 C   0  0  0
    1.2474    1.8309    0.0000 N   0  0  0
  1  2  2
  2  3  1
  4  3  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  2  9  1
  4  9  1
M  END
> <Name>
Molecule2666

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2696

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
141.19088

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2668
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -4.7428   -1.1993    0.0000 O   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -4.9998    1.5775    0.0000 N   0  3  0
   -4.9984    2.7775    0.0000 O   0  0  0
   -6.0400    0.9791    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
  4 12  2
 12 13  1
 13 14  2
  2 14  1
 14 15  1
 15 16  2
 15 17  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule2668

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2699

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
228.20352

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2673
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.8300    2.4300    0.0000 C   0  0  0
   -3.8300    1.2300    0.0000 C   0  0  3
   -5.1100    0.4800    0.0000 C   0  0  0
   -5.1100   -0.9800    0.0000 C   0  0  0
   -3.8300   -1.7200    0.0000 C   0  0  3
   -3.2100   -0.2200    0.0000 C   0  0  0
   -2.5400   -0.9800    0.0000 C   0  0  0
   -2.0960   -2.0948    0.0000 C   0  0  0
   -1.7224   -0.1016    0.0000 C   0  0  0
   -2.5400    0.4800    0.0000 C   0  0  0
   -1.5067    1.0902    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  2  6  1
  5  7  1
  7  8  1
  7  9  1
  7 10  1
  2 10  1
 10 11  2
M  END
> <Name>
Molecule2673

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2704

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.23344

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2676
  MOLSOFT 08121118112D

 21 21  0  0  0  0  0  0  0  0999 V2000
   14.0386   -0.8781    0.0000 C   0  0  0
   13.0002   -1.4796    0.0000 C   0  0  0
   13.0023   -2.6796    0.0000 C   0  0  0
   11.6990   -0.7319    0.0000 C   0  0  0
   10.4003   -1.4841    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    3.8969    0.4545    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 15 17  2
 17 18  1
 17 19  1
 19 20  2
 13 20  1
 20 21  1
M  END
> <Name>
Molecule2676

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2707

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
351.69574

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2677
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6380   -2.1004    0.0000 N   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 S   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 S   0  0  0
    2.5988    1.5004    0.0000 C   0  0  0
    3.6380    2.1004    0.0000 N   0  0  0
  1  2  3
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  3  8  1
  4  9  1
  9 10  3
M  END
> <Name>
Molecule2677

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2708

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
168.23936

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2688
  MOLSOFT 08121118112D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.2658  -17.6807    0.0000 Cl  0  0  0
    5.3793  -16.8052    0.0000 C   0  0  0
    3.8774  -17.2177    0.0000 C   0  0  0
    2.7691  -16.1234    0.0000 C   0  0  0
    1.5677  -16.4534    0.0000 Cl  0  0  0
    3.1628  -14.6164    0.0000 C   0  0  0
    4.6601  -14.2060    0.0000 C   0  0  0
    5.7729  -15.2982    0.0000 C   0  0  0
    5.1608  -12.7303    0.0000 N   0  0  0
    6.6624  -12.2736    0.0000 C   0  0  0
    7.6608  -13.0189    0.0000 O   0  0  0
    6.6737  -10.6995    0.0000 N   0  0  0
    7.6223   -9.4748    0.0000 C   0  0  0
    6.6909   -8.1964    0.0000 C   0  0  3
    5.2231   -8.6778    0.0000 C   0  0  0
    5.2073  -10.2225    0.0000 C   0  0  3
    3.7344   -9.7308    0.0000 C   0  0  0
    3.4217   -8.2041    0.0000 C   0  0  0
    1.9451   -7.7088    0.0000 C   0  0  0
    1.6356   -6.1823    0.0000 C   0  0  0
    2.8028   -5.1511    0.0000 C   0  0  0
    4.2796   -5.6464    0.0000 C   0  0  0
    4.5890   -7.1728    0.0000 C   0  0  0
    2.4933   -3.6238    0.0000 C   0  0  0
    2.2458   -2.4026    0.0000 N   0  0  0
    4.2632  -11.4765    0.0000 C   0  0  0
    3.0173  -11.4616    0.0000 O   0  0  0
    7.1583   -6.7126    0.0000 N   0  0  0
    6.1058   -5.5633    0.0000 N   0  3  0
    5.2642   -4.6445    0.0000 N   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  2  8  1
  7  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  1
 14 13  1
 14 15  1
 16 15  1
 16 12  1
 16 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
 21 24  1
 24 25  3
 16 26  1
  9 26  1
 26 27  2
 14 28  1
 28 29  2
 29 30  2
M  CHG  2  29   1  30  -1
M  END
> <Name>
Molecule2688

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2719

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
441.27016

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2691
  MOLSOFT 08121118112D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.1541   -0.9053    0.0000 C   0  0  0
    5.1933   -1.5053    0.0000 C   0  0  0
    6.2324   -0.9050    0.0000 O   0  0  0
    5.1929   -3.0062    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 C   0  0  0
   -2.5996    2.7004    0.0000 C   0  0  0
   -3.6378    0.9001    0.0000 C   0  0  0
   -3.6383    2.0999    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    2.8509   -5.8560    0.0000 O   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    5.1895   -7.5109    0.0000 C   0  0  0
    6.4885   -8.2610    0.0000 C   0  0  0
    7.7875   -7.5110    0.0000 C   0  0  0
    7.7876   -6.0110    0.0000 C   0  0  0
    6.4885   -5.2610    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 11 14  1
 14 15  1
 14 16  1
 14 17  1
  5 18  1
 18 19  2
 18 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 20 25  1
M  END
> <Name>
Molecule2691

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2722

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
341.40091

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2692
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -0.1779   -3.7398    0.0000 C   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.7191   -4.5887    0.0000 O   0  0  0
    1.6281   -2.2462    0.0000 N   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 N   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 S   0  0  0
    0.0000    2.7767    0.0000 C   0  0  0
    1.1393    3.7252    0.0000 C   0  0  0
    0.5656    5.1112    0.0000 C   0  0  0
   -0.9298    4.9939    0.0000 C   0  0  0
   -1.2803    3.5354    0.0000 S   0  0  0
    1.3461    6.3901    0.0000 N   0  3  0
    0.7722    7.4440    0.0000 O   0  0  0
    2.5457    6.3605    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  5  9  1
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 10 14  1
 12 15  1
 15 16  2
 15 17  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule2692

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2723

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
269.30017

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2693
  MOLSOFT 08121118112D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    5.1972   -1.5121    0.0000 C   0  0  0
    6.2387   -0.9161    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -2.5988    1.5004    0.0000 C   0  0  0
   -2.5996    2.7004    0.0000 F   0  0  0
   -3.6378    0.9001    0.0000 F   0  0  0
   -3.6383    2.0999    0.0000 F   0  0  0
    2.5972    1.5031    0.0000 N   0  3  0
    2.5955    2.7031    0.0000 O   0  0  0
    3.6375    0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  4  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
 14 16  1
 11 17  1
 17 18  1
 17 19  1
 17 20  1
  9 21  1
 21 22  2
 21 23  1
M  CHG  4  14   1  16  -1  21   1  23  -1
M  END
> <Name>
Molecule2693

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2724

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
335.27904

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule2695
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 N   0  3  0
    6.2394    0.5997    0.0000 O   0  0  0
    5.2000   -1.2000    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
M  CHG  2   6   1   8  -1
M  END
> <Name>
Molecule2695

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2726

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
121.04891

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2702
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    2.3383    1.3500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -1.2991    5.2500    0.0000 C   0  0  0
   -2.5981    6.0000    0.0000 C   0  0  0
   -3.8972    5.2500    0.0000 C   0  0  0
   -5.1962    6.0000    0.0000 C   0  0  0
   -6.4952    5.2499    0.0000 C   0  0  0
   -6.4952    3.7499    0.0000 C   0  0  0
   -5.1962    3.0000    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -1.2963   -2.2453    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 10 15  1
 15 16  2
  7 16  1
 16 17  1
 17 18  2
  5 18  1
 19 18  1
 19 20  1
 21 20  1
  2 21  1
 19 21  1
M  END
> <Name>
Molecule2702

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2733

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
278.30196

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2703
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.5981    1.5000    0.0000 C   0  0  3
    3.8917    2.2500    0.0000 O   0  0  0
    2.5981    3.0000    0.0000 C   0  0  3
    1.2990    3.7500    0.0000 C   0  0  0
    1.2990    5.2500    0.0000 C   0  0  0
    0.0000    6.0000    0.0000 C   0  0  0
   -1.2991    5.2500    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
   -1.2959   -5.2508    0.0000 C   0  0  0
   -0.2558   -5.8494    0.0000 O   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  4  3  1
  4  5  1
  6  5  1
  4  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
  3 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  1
 18 21  1
 21 22  2
  2 22  1
 15 22  1
M  END
> <Name>
Molecule2703

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2734

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
289.3279

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2708
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
M  END
> <Name>
Molecule2708

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2739

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
128.5563

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2710
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -1.1105   -4.4061    0.0000 O   0  5  0
   -2.1451   -3.7981    0.0000 N   0  3  0
   -3.1887   -4.3905    0.0000 O   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -0.8477    2.9320    0.0000 N   0  3  0
   -0.8544    4.1320    0.0000 O   0  0  0
   -1.8838    2.3266    0.0000 O   0  5  0
    0.4500   -3.7982    0.0000 N   0  3  0
    1.4865   -4.4029    0.0000 O   0  0  0
   -0.5918   -4.3937    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  8 17  1
 12 17  1
 16 18  1
 18 19  2
 18 20  1
 10 21  1
 21 22  2
 21 23  1
M  CHG  6   1  -1   2   1  18   1  20  -1  21   1  23  -1
M  END
> <Name>
Molecule2710

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2741

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
313.22187

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
3

> <triazene_Count>
0

$$$$
Molecule2715
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    6.2297   -5.4127    0.0000 O   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    5.1877   -7.2109    0.0000 O   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 11 13  2
 13 14  1
 13 15  1
 15 16  1
 15 17  2
  9 17  1
M  END
> <Name>
Molecule2715

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2746

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
296.53442

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2716
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -6.2101    2.0235    0.0000 C   0  0  0
   -6.2811    0.8256    0.0000 O   0  0  0
   -5.0292    0.0000    0.0000 C   0  0  0
   -5.0292   -1.5806    0.0000 C   0  0  0
   -3.7072   -2.3278    0.0000 C   0  0  0
   -2.4140   -1.5806    0.0000 C   0  0  0
   -1.0921   -2.3278    0.0000 C   0  0  0
    0.1437   -1.5806    0.0000 C   0  0  0
    1.4657   -2.3278    0.0000 N   0  0  0
    1.4602   -3.5278    0.0000 C   0  0  0
    2.8164   -1.5806    0.0000 C   0  0  0
    2.7876    0.0000    0.0000 C   0  0  0
    1.4657    0.6322    0.0000 C   0  0  0
    1.4657    2.1266    0.0000 C   0  0  0
    0.1437    2.8738    0.0000 C   0  0  0
    0.1046    4.3742    0.0000 O   0  0  0
    1.1273    5.0020    0.0000 C   0  0  0
   -1.0921    2.1266    0.0000 C   0  0  0
   -2.3912    2.8792    0.0000 O   0  0  0
   -2.3900    4.0792    0.0000 C   0  0  0
   -1.0921    0.6322    0.0000 C   0  0  0
   -2.4140    0.0000    0.0000 C   0  0  0
   -3.7072    0.6322    0.0000 C   0  0  0
    0.1437    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
  9 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 16 17  1
 15 18  2
 18 19  1
 19 20  1
 18 21  1
 21 22  1
  6 22  1
 22 23  2
  3 23  1
 21 24  2
  8 24  1
 13 24  1
M  END
> <Name>
Molecule2716

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2747

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
323.38563

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2717
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -2.1368   -3.4973    0.0000 F   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -2.1367    1.8928    0.0000 F   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 N   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  7 16  1
 11 16  1
M  END
> <Name>
Molecule2717

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2748

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
215.19818

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2719
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0414    9.4425    0.0000 Cl  0  0  0
    0.0367    8.2425    0.0000 C   0  0  0
    1.3328    7.4874    0.0000 C   0  0  0
    1.3270    5.9874    0.0000 C   0  0  0
    0.0250    5.2424    0.0000 C   0  0  0
    0.0161    3.7416    0.0000 N   0  0  0
   -1.2876    2.9981    0.0000 S   0  0  0
   -2.3234    3.6039    0.0000 O   0  0  0
   -1.2810    4.1981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2711    5.9976    0.0000 C   0  0  0
   -1.2652    7.4976    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  7  9  2
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 10 19  1
 14 19  1
  5 20  1
 20 21  2
  2 21  1
M  END
> <Name>
Molecule2719

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
1

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2750

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
318.77804

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2721
  MOLSOFT 08121118112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.7876   -1.5212    0.0000 N   0  3  0
   -7.7817   -2.7212    0.0000 C   0  0  0
   -8.8299   -0.9266    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -2.6030    2.9985    0.0000 C   0  0  0
   -3.9023    3.7481    0.0000 C   0  0  0
   -3.9029    5.2481    0.0000 C   0  0  0
   -2.6041    5.9986    0.0000 C   0  0  0
   -1.3048    5.2491    0.0000 C   0  0  0
   -1.3042    3.7491    0.0000 C   0  0  0
   -2.6016    7.4994    0.0000 N   0  0  0
   -1.5618    8.0984    0.0000 C   0  0  0
   -3.6400    8.1009    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 13 17  1
 17 18  2
 10 18  1
  9 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 19 24  1
 22 25  1
 25 26  1
 25 27  1
M  CHG  1  14   1
M  END
> <Name>
Molecule2721

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
1

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2752

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
358.49922

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2722
  MOLSOFT 08121118112D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.7923   -5.9172    0.0000 C   0  0  0
    6.3036   -4.8212    0.0000 O   0  0  0
    4.8111   -4.6641    0.0000 C   0  0  0
    4.1059   -5.6350    0.0000 O   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  0
    4.9531   -1.9978    0.0000 O   0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0
    4.2567    0.5852    0.0000 N   0  0  0
    5.6819    1.0557    0.0000 O   0  0  0
    5.9880    2.5249    0.0000 C   0  0  0
    7.1275    2.9011    0.0000 O   0  0  0
    5.0927    3.3240    0.0000 C   0  0  0
    3.1391    1.5869    0.0000 C   0  0  0
    3.3851    2.7614    0.0000 O   0  0  0
    1.9988    1.2131    0.0000 C   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    2.7343   -2.9815    0.0000 C   0  0  0
    1.6115   -3.9772    0.0000 C   0  0  0
    0.1606   -3.6178    0.0000 C   0  0  0
   -0.8791   -4.6991    0.0000 C   0  0  0
   -0.4625   -6.1401    0.0000 C   0  0  0
    0.9937   -6.4998    0.0000 C   0  0  0
    2.0333   -5.4186    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
  8 13  1
 13 14  2
 13 15  1
  7 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
 16 23  1
  5 23  2
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 27 28  1
 28 29  2
 24 29  1
M  END
> <Name>
Molecule2722

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2753

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
393.38936

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2725
  MOLSOFT 08121118112D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.7998    0.0000    0.0000 C   0  0  0
   22.0998    0.7500    0.0000 C   0  0  0
   23.1393    0.1503    0.0000 O   0  0  0
   22.0998    1.9500    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  2
 18 20  1
M  END
> <Name>
Molecule2725

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2756

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
278.4296

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2726
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -0.1779   -3.7398    0.0000 C   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.7191   -4.5887    0.0000 O   0  0  0
    1.6281   -2.2462    0.0000 N   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 N   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 S   0  0  0
    0.0000    2.7767    0.0000 C   0  0  0
    1.1393    3.7252    0.0000 O   0  0  0
    0.5656    5.1112    0.0000 C   0  0  0
   -0.9298    4.9939    0.0000 C   0  0  0
   -1.2803    3.5354    0.0000 C   0  0  0
    1.3461    6.3901    0.0000 N   0  3  0
    0.7722    7.4440    0.0000 O   0  0  0
    2.5457    6.3605    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  5  9  1
  7 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 10 14  2
 12 15  1
 15 16  2
 15 17  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule2726

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2757

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
253.23458

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2727
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.6288    3.1588    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0
   -2.5824    4.9544    0.0000 O   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  5 14  1
  9 14  1
M  END
> <Name>
Molecule2727

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2758

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
186.2099

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2728
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
   -3.3403    0.7727    0.0000 C   0  0  0
   -3.3399   -0.4273    0.0000 N   0  0  0
   -2.0404   -1.1781    0.0000 P   0  0  0
   -2.0402    0.0219    0.0000 S   0  0  0
   -0.7500   -0.4330    0.0000 N   0  0  0
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 C   0  0  0
   -2.0414   -2.6789    0.0000 N   0  0  0
   -1.2921   -3.8869    0.0000 C   0  0  0
   -2.7921   -3.8859    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  5  7  1
  3  8  1
  8  9  1
  9 10  1
  8 10  1
M  END
> <Name>
Molecule2728

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2759

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
177.20764

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
2

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2729
  MOLSOFT 08121118112D

 24 29  0  0  0  0  0  0  0  0999 V2000
    0.3972    4.7632    0.0000 Br  0  0  0
   -0.6429    4.1647    0.0000 C   0  0  0
   -0.6460    2.6646    0.0000 C   0  0  0
   -1.9177    1.8773    0.0000 C   0  0  0
   -3.2298    2.6646    0.0000 C   0  0  0
   -4.5015    1.8773    0.0000 C   0  0  0
   -4.5015    0.3432    0.0000 C   0  0  0
   -3.2298   -0.3634    0.0000 C   0  0  0
   -3.2298   -1.8975    0.0000 C   0  0  0
   -1.9177   -2.6242    0.0000 C   0  0  0
   -0.6460   -1.8975    0.0000 C   0  0  0
    0.6258   -2.6242    0.0000 C   0  0  0
    1.9379   -1.8975    0.0000 C   0  0  0
    3.2096   -2.6242    0.0000 C   0  0  0
    4.5217   -1.8975    0.0000 C   0  0  0
    4.5217   -0.3634    0.0000 C   0  0  0
    3.2096    0.3432    0.0000 C   0  0  0
    3.2096    1.8773    0.0000 C   0  0  0
    1.9379    2.6646    0.0000 C   0  0  0
    0.6258    1.8773    0.0000 C   0  0  0
    0.6258    0.3432    0.0000 C   0  0  0
    1.9379   -0.3634    0.0000 C   0  0  0
   -0.6460   -0.3634    0.0000 C   0  0  0
   -1.9177    0.3432    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  3 20  1
 20 21  1
 21 22  2
 13 22  1
 17 22  1
 21 23  1
 11 23  1
 23 24  2
  4 24  1
  8 24  1
M  END
> <Name>
Molecule2729

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2760

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
369.25331

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
8

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2732
  MOLSOFT 08121118112D

 46 49  0  0  0  0  0  0  0  0999 V2000
   -1.2726    6.3012    0.0000 C   0  0  0
   -1.2693    7.5012    0.0000 S   0  0  0
   -2.5664    8.2560    0.0000 C   0  0  0
   -2.5623    9.7568    0.0000 C   0  0  3
   -1.2587   10.5005    0.0000 N   0  0  0
    0.0377    9.7443    0.0000 C   0  0  0
    0.0319    8.5443    0.0000 O   0  0  0
    1.3413   10.4880    0.0000 C   0  0  0
    2.6376    9.7317    0.0000 O   0  0  0
    3.9413   10.4753    0.0000 C   0  0  0
    3.9460   11.9882    0.0000 C   0  0  0
    5.2494   12.7251    0.0000 C   0  0  0
    6.5481   11.9491    0.0000 C   0  0  0
    6.5344   10.4521    0.0000 C   0  0  0
    7.8242    9.6920    0.0000 C   0  0  0
    7.8105    8.1950    0.0000 N   0  0  0
    6.5071    7.4581    0.0000 C   0  0  0
    5.2174    8.2182    0.0000 C   0  0  0
    5.2310    9.7152    0.0000 C   0  0  0
   -3.8586   10.5131    0.0000 C   0  0  0
   -3.8528   11.7131    0.0000 O   0  0  0
   -5.1622    9.7694    0.0000 N   0  0  0
   -6.4586   10.5257    0.0000 C   0  0  3
   -7.7599    9.7781    0.0000 C   0  0  0
   -7.7641    8.2772    0.0000 C   0  0  0
   -9.0637    7.5281    0.0000 C   0  0  0
   -9.0648    6.0281    0.0000 C   0  0  0
   -7.7663    5.2772    0.0000 C   0  0  0
   -6.4667    6.0262    0.0000 C   0  0  0
   -6.4656    7.5262    0.0000 C   0  0  0
   -6.4527   12.0265    0.0000 C   0  0  3
   -5.4110   12.6221    0.0000 O   0  0  0
   -7.7491   12.7828    0.0000 C   0  0  0
   -8.7908   12.1872    0.0000 O   0  0  0
   -7.7433   14.2836    0.0000 N   0  0  0
   -6.5246   15.1362    0.0000 C   0  0  0
   -6.9797   16.5655    0.0000 S   0  0  0
   -8.4796   16.5744    0.0000 C   0  0  0
   -8.9516   15.1506    0.0000 C   0  0  3
  -10.3767   14.6881    0.0000 C   0  0  0
  -10.6261   13.5144    0.0000 O   0  0  0
  -11.4923   15.6920    0.0000 N   0  0  0
  -12.9198   15.2287    0.0000 C   0  0  0
  -13.8119   16.0313    0.0000 C   0  0  0
  -14.0610   14.8576    0.0000 C   0  0  0
  -13.1693   14.0549    0.0000 C   0  0  0
  1  2  1
  2  3  1
  4  3  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 10 19  1
 14 19  1
  4 20  1
 20 21  2
 20 22  1
 23 22  1
 23 24  1
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 28 29  1
 29 30  2
 25 30  1
 23 31  1
 31 32  1
 31 33  1
 33 34  2
 33 35  1
 35 36  1
 36 37  1
 37 38  1
 39 38  1
 39 35  1
 39 40  1
 40 41  2
 40 42  1
 42 43  1
 43 44  1
 43 45  1
 43 46  1
M  END
> <Name>
Molecule2732

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2763

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
667.83854

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2733
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 O   0  0  0
    5.2030   -1.5008    0.0000 N   0  0  0
    6.2431   -2.0994    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  5 10  1
 10 11  2
M  END
> <Name>
Molecule2733

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2764

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
160.21413

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2740
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 P   0  0  0
    2.6000   -1.2000    0.0000 S   0  0  0
    1.5608   -0.6002    0.0000 Cl  0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  3  6  1
  6  7  1
M  END
> <Name>
Molecule2740

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2771

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
160.5596

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2741
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    6.2297   -5.4127    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    5.1877   -7.2109    0.0000 O   0  0  0
    3.8912   -5.2578    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
  9 15  1
M  END
> <Name>
Molecule2741

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2772

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
227.6443

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2743
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.6003   -1.4978    0.0000 C   0  0  0
   -3.6387   -0.8963    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  7 10  2
  3 10  1
 10 11  1
M  END
> <Name>
Molecule2743

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2774

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.14732

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2746
  MOLSOFT 08121118112D

 13 15  0  0  0  0  0  0  0  0999 V2000
   -1.5116   -2.2055    0.0000 C   0  0  0
   -1.0000   -1.1200    0.0000 C   0  0  3
   -2.4800   -0.7000    0.0000 O   0  0  0
   -2.0600    0.7600    0.0000 O   0  0  0
   -0.5600    0.3300    0.0000 C   0  0  3
   -0.4127    1.5209    0.0000 C   0  0  0
    0.9500    0.3800    0.0000 C   0  0  0
    1.9500    1.5700    0.0000 C   0  0  0
    3.4800    1.2900    0.0000 C   0  0  0
    4.0100   -0.1400    0.0000 C   0  0  0
    3.0000   -1.3200    0.0000 C   0  0  0
    1.4800   -1.0500    0.0000 C   0  0  0
    0.2600   -1.9900    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  2  5  1
  5  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
  2 13  1
M  END
> <Name>
Molecule2746

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2777

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
178.1846

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2752
  MOLSOFT 08121118112D

 27 31  0  0  0  0  0  0  0  0999 V2000
   -8.6560   -3.4233    0.0000 C   0  0  0
   -7.6127   -2.8305    0.0000 N   0  0  0
   -7.6024   -1.3305    0.0000 C   0  0  0
   -6.2982   -0.5894    0.0000 C   0  0  0
   -5.0040   -1.3483    0.0000 N   0  0  0
   -5.0147   -2.8483    0.0000 C   0  0  0
   -6.3188   -3.5894    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    0.0000   -2.8198    0.0000 C   0  0  0
    0.7446   -4.0306    0.0000 C   0  0  0
   -0.7554   -4.0240    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    4.7737   -1.2093    0.0000 O   0  0  0
    3.7372    0.8244    0.0000 N   0  0  0
    4.7737    1.4291    0.0000 O   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    2.4694    2.7388    0.0000 O   0  0  0
    1.2274    0.8244    0.0000 N   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -4.7428    1.4191    0.0000 F   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  2  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 12 14  1
 11 15  1
 15 16  2
 16 17  1
 17 18  2
 17 19  1
 19 20  1
 19 21  1
 21 22  2
 21 23  1
 15 23  1
 23 24  1
 10 24  2
 24 25  1
 25 26  2
  8 26  1
 26 27  1
M  END
> <Name>
Molecule2752

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2783

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
373.3815

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2753
  MOLSOFT 08121118112D

 16 15  0  0  0  0  0  0  0  0999 V2000
    4.7329   -4.3517    0.0000 C   0  0  0
    5.3624   -3.2894    0.0000 C   0  0  0
    4.7568   -2.2132    0.0000 C   0  0  0
    4.1276   -3.2755    0.0000 C   0  0  0
    6.9068   -3.3060    0.0000 O   0  0  0
    7.6942   -1.9773    0.0000 C   0  0  0
    7.0886   -0.9011    0.0000 O   0  0  0
    9.2386   -1.9938    0.0000 N   0  0  0
   10.0260   -0.6652    0.0000 C   0  0  3
   11.5703   -0.6818    0.0000 C   0  0  0
    9.2713    0.6823    0.0000 C   0  0  0
    9.9020    1.7441    0.0000 O   0  0  0
    8.0366    0.6982    0.0000 O   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  2
  6  8  1
  9  8  1
  9 10  1
  9 11  1
 11 12  2
 11 13  1
 10 15  1
 14 15  2
 14 16  2
M  CHG  2  14   1  16  -1
M  END
> <Name>
Molecule2753

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2784

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
230.22116

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2755
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.6281   -2.2462    0.0000 C   0  0  0
   -1.1385   -3.3418    0.0000 Br  0  0  0
   -2.8218   -2.1229    0.0000 Br  0  0  0
   -2.3548    0.7651    0.0000 Br  0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  1
  8 10  1
  6 11  1
M  END
> <Name>
Molecule2755

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2786

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
350.78752

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
5

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2760
  MOLSOFT 08121118112D

 24 29  0  0  0  0  0  0  0  0999 V2000
    2.5571    2.6837    0.0000 O   0  0  0
    1.5200    2.0800    0.0000 C   0  0  3
    0.2700    2.7900    0.0000 C   0  0  3
    0.2578    3.9899    0.0000 O   0  0  0
   -0.9900    2.0400    0.0000 C   0  0  0
   -2.2400    2.7900    0.0000 C   0  0  0
   -3.5500    2.0400    0.0000 C   0  0  0
   -3.5500    0.5600    0.0000 C   0  0  0
   -4.7600   -0.1400    0.0000 C   0  0  0
   -4.7600   -1.6500    0.0000 C   0  0  0
   -3.5000   -2.3100    0.0000 C   0  0  0
   -2.2000   -1.6100    0.0000 C   0  0  0
   -0.9400   -2.3100    0.0000 C   0  0  0
    0.3100   -1.5700    0.0000 C   0  0  0
    2.8700   -1.5700    0.0000 C   0  0  0
    4.1300   -2.3100    0.0000 C   0  0  0
    5.3800   -1.6100    0.0000 C   0  0  0
    5.4100    0.0000    0.0000 C   0  0  0
    4.0900    0.6500    0.0000 C   0  0  0
    2.8700   -0.1400    0.0000 C   0  0  0
    1.5200    0.6100    0.0000 C   0  0  0
    0.3100   -0.1000    0.0000 C   0  0  0
   -0.9900    0.6100    0.0000 C   0  0  0
   -2.2400   -0.1400    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
 20 21  1
  2 21  1
 21 22  2
 14 22  1
 22 23  1
  5 23  1
 23 24  2
  8 24  1
 12 24  1
M  END
> <Name>
Molecule2760

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2791

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
310.34535

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2762
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 F   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 F   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
  5 11  1
 11 12  2
  2 12  1
M  END
> <Name>
Molecule2762

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2793

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
165.1395

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2763
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -5.2024    2.6932    0.0000 O   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8003    1.4887    0.0000 C   0  0  0
   -9.0990    0.7364    0.0000 C   0  0  0
  -10.1374    0.1349    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  1
 13 14  1
 14 15  3
  7 16  1
 16 17  2
  4 17  1
M  END
> <Name>
Molecule2763

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2794

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
231.24722

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2765
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
M  END
> <Name>
Molecule2765

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2796

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
76.09772

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2769
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
M  END
> <Name>
Molecule2769

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2800

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
86.08924

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2771
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    6.3495    0.0668    0.0000 C   0  0  0
    5.5976    1.3869    0.0000 C   0  0  0
    4.0937    1.3869    0.0000 C   0  0  0
    3.3418    0.0668    0.0000 C   0  0  0
    4.0937   -1.2198    0.0000 C   0  0  0
    5.5976   -1.2198    0.0000 C   0  0  0
    3.3418   -2.5064    0.0000 C   0  0  0
    1.8547   -2.5064    0.0000 C   0  0  0
    1.0861   -1.2198    0.0000 C   0  0  0
   -0.4010   -1.2198    0.0000 C   0  0  0
   -1.1529    0.0668    0.0000 C   0  0  0
   -2.6567    0.0668    0.0000 C   0  0  0
   -3.4087    1.3869    0.0000 C   0  0  0
   -2.6567    2.6735    0.0000 C   0  0  0
   -3.4087    3.9768    0.0000 C   0  0  0
   -2.6567    5.2634    0.0000 C   0  0  0
   -1.1529    5.2634    0.0000 C   0  0  0
   -0.4010    3.9768    0.0000 C   0  0  0
   -1.1529    2.6735    0.0000 C   0  0  0
   -0.4010    1.3869    0.0000 C   0  0  0
    1.0861    1.3869    0.0000 C   0  0  0
    1.8547    0.0668    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 19 20  1
 11 20  2
 20 21  1
 21 22  2
  4 22  1
  9 22  1
M  END
> <Name>
Molecule2771

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2802

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
284.3942

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2772
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
   -2.6003   -1.4978    0.0000 N   0  3  0
   -3.6387   -0.8963    0.0000 O   0  0  0
   -2.6024   -2.6978    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  6  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule2772

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2803

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.15062

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2774
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 Si  0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    0.2609    1.3502    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 Si  0  0  0
    3.9000    1.9500    0.0000 C   0  0  0
    2.8608    1.3502    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 Si  0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 C   0  0  0
    7.5391    1.3502    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  1
  6  8  1
  6  9  1
  9 10  1
 10 11  1
 10 12  1
 10 13  1
M  END
> <Name>
Molecule2774

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2805

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
236.53145

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2775
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 O   0  0  0
    9.0999    1.9500    0.0000 O   0  0  0
    3.9031    2.2508    0.0000 N   0  0  0
    4.9431    2.8494    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
  4 11  1
 11 12  2
M  END
> <Name>
Molecule2775

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2806

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
174.19766

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2778
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 I   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
M  END
> <Name>
Molecule2778

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2809

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
232.06153

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2779
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 S   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 N   0  0  0
    7.7999   -1.2000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 N   0  0  0
   10.1394    0.1503    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  8 10  1
 10 11  2
  3 12  1
M  END
> <Name>
Molecule2779

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2810

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
191.20826

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2780
  MOLSOFT 08121118112D

 33 36  0  0  0  0  0  0  0  0999 V2000
   -4.6549    0.8867    0.0000 O   0  5  0
   -3.6187    1.4919    0.0000 N   0  3  0
   -3.6251    2.6919    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.1812    2.6271    0.0000 N   0  0  0
    3.6500    2.9355    0.0000 C   0  0  0
    4.4505    2.0415    0.0000 O   0  0  0
    4.1182    4.3614    0.0000 C   0  0  0
    5.5858    4.6718    0.0000 C   0  0  0
    6.0509    6.0979    0.0000 C   0  0  0
    5.0484    7.2137    0.0000 C   0  0  0
    5.4204    8.3546    0.0000 Cl  0  0  0
    3.5808    6.9034    0.0000 C   0  0  0
    2.7788    7.7961    0.0000 Cl  0  0  0
    3.1158    5.4773    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    1.3877   -3.5218    0.0000 O   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.1295   -4.3524    0.0000 C   0  0  0
    5.5991   -4.6533    0.0000 C   0  0  0
    6.5944   -3.5310    0.0000 C   0  0  0
    7.7700   -3.7717    0.0000 Cl  0  0  0
    6.1201   -2.1080    0.0000 C   0  0  0
    6.9164   -1.2102    0.0000 Cl  0  0  0
    4.6506   -1.8071    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  1
 19 21  2
 14 21  1
 10 22  1
  7 22  1
 22 23  2
  4 23  1
  8 24  1
 24 25  2
 24 26  1
 26 27  2
 27 28  1
 28 29  2
 29 30  1
 29 31  1
 31 32  1
 31 33  2
 26 33  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2780

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2811

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
541.19086

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2782
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.2074  -13.6866    0.0000 C   0  0  0
    2.6971  -12.5911    0.0000 C   0  0  0
    1.8174  -11.3750    0.0000 C   0  0  0
    2.4298  -10.0049    0.0000 C   0  0  0
    1.5502   -8.7888    0.0000 C   0  0  0
    2.1626   -7.4186    0.0000 C   0  0  0
    1.2830   -6.2026    0.0000 C   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    1.0157   -3.6164    0.0000 S   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 N   0  0  0
    0.0000    2.4760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 13 15  1
 15 16  2
 11 16  1
M  END
> <Name>
Molecule2782

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2813

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
242.42393

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2783
  MOLSOFT 08121118112D

 18 23  0  0  0  0  0  0  0  0999 V2000
    2.5926    0.0000    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  3
   -5.1907    0.0000    0.0000 O   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  3
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  1  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  9  8  1
  9 10  1
 11 10  1
  9 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
  2 16  1
 16 17  2
 12 17  1
 17 18  1
  4 18  1
  8 18  2
M  END
> <Name>
Molecule2783

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2814

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
234.24939

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
2

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2785
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
M  END
> <Name>
Molecule2785

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2816

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
112.21264

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2789
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.4338    0.2503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 P   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 C   0  0  0
    1.2761   -0.7669    0.0000 N   0  0  0
    1.2770   -1.9669    0.0000 C   0  0  0
    0.4095   -0.2678    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  5  7  1
  3  8  1
  8  9  1
  8 10  1
M  END
> <Name>
Molecule2789

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2820

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
165.1738

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2791
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -6.2991    0.6002    0.0000 C   0  0  0
   -6.3014   -0.5998    0.0000 C   0  0  0
   -7.3420   -1.1974    0.0000 O   0  0  0
   -5.0029   -1.3524    0.0000 N   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -2.5225   -2.8202    0.0000 O   0  0  0
   -3.8372   -3.5442    0.0000 C   0  0  0
   -3.8623   -4.7439    0.0000 O   0  0  0
   -4.8639   -2.9229    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  8 16  1
 11 16  1
  9 17  2
  5 17  1
 17 18  1
 18 19  1
 19 20  2
 19 21  1
M  END
> <Name>
Molecule2791

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2822

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
281.3059

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2794
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.9298   -5.8604    0.0000 C   0  0  0
    3.8917   -5.2586    0.0000 N   0  0  0
    2.8516   -5.8570    0.0000 C   0  0  0
    3.8934   -3.7577    0.0000 C   0  0  0
    2.5949   -3.0050    0.0000 C   0  0  0
    2.5966   -1.5042    0.0000 N   0  0  0
    3.8990   -0.7582    0.0000 C   0  0  0
    5.1966   -1.5123    0.0000 C   0  0  0
    6.5510   -0.8979    0.0000 C   0  0  0
    7.5493   -2.0175    0.0000 C   0  0  0
    6.7930   -3.3129    0.0000 C   0  0  0
    5.3273   -2.9939    0.0000 S   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  8 12  1
  6 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
M  END
> <Name>
Molecule2794

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2825

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
261.38576

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2798
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
    0.0000    2.7000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  3
   -3.6375   -0.9049    0.0000 O   0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0
   -3.8933   -3.7570    0.0000 C   0  0  0
   -3.8934   -5.2570    0.0000 C   0  0  0
   -5.1924   -6.0071    0.0000 C   0  0  0
   -5.1923   -7.2071    0.0000 O   0  0  0
   -6.4914   -5.2571    0.0000 N   0  0  0
   -6.4915   -3.7571    0.0000 C   0  0  0
   -7.5307   -3.1571    0.0000 O   0  0  0
   -5.1925   -3.0071    0.0000 C   0  0  0
  2  1  1
  2  3  1
  4  3  1
  4  5  1
  4  6  1
  6  7  2
  8  6  1
  8  9  1
  2  9  1
  8 10  1
 10 11  1
 10 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 15 17  1
 17 18  1
 18 19  2
 18 20  1
 13 20  1
M  END
> <Name>
Molecule2798

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2829

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
281.34742

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2801
  MOLSOFT 08121118112D

 11 13  0  0  0  0  0  0  0  0999 V2000
    1.4500   -0.8000    0.0000 C   0  0  0
    0.2500   -1.4900    0.0000 C   0  0  0
   -0.9200   -0.8000    0.0000 C   0  0  0
   -2.1100   -1.4900    0.0000 N   0  0  0
   -3.3000   -0.8000    0.0000 C   0  0  0
   -3.3000    0.5600    0.0000 C   0  0  0
   -2.1100    1.2400    0.0000 C   0  0  0
   -0.9200    0.5600    0.0000 C   0  0  0
    0.2500    1.2400    0.0000 C   0  0  3
    1.4400    1.9200    0.0000 O   0  0  0
    1.4500    0.5600    0.0000 C   0  0  3
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  9  8  1
  9 10  1
 11 10  1
 11  1  1
  9 11  1
M  END
> <Name>
Molecule2801

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2832

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
147.17386

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2803
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.4393    0.5997    0.0000 O   0  0  0
   10.3999   -1.2000    0.0000 O   0  0  0
    5.2030   -1.5008    0.0000 N   0  0  0
    6.2431   -2.0994    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
  5 12  1
 12 13  2
M  END
> <Name>
Molecule2803

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2834

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
188.22423

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2804
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -7.5385    1.3328    0.0000 O   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.5291   -1.3672    0.0000 N   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -5.1862   -2.7091    0.0000 Cl  0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
  9 11  2
 11 12  1
 11 13  1
 13 14  1
 13 15  2
  7 15  1
  5 16  1
 16 17  2
  2 17  1
 17 18  1
M  END
> <Name>
Molecule2804

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2835

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
283.15318

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2806
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -1.0666   -3.0480    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  3
    5.1390    3.2119    0.0000 O   0  0  0
    4.0947    1.1231    0.0000 C   0  0  3
    5.1349    0.5249    0.0000 O   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 14 13  1
 14 15  1
 14 16  1
 16 17  1
 16 18  1
 11 18  1
 18 19  2
 19 20  1
 20 21  2
  2 21  1
 10 21  1
M  END
> <Name>
Molecule2806

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2837

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.32914

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2807
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.9395   -1.3433    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 S   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0
   -1.3092    5.2494    0.0000 C   0  0  0
   -2.6108    5.9949    0.0000 C   0  0  0
   -3.9073    5.2404    0.0000 C   0  0  0
   -4.9486    5.8368    0.0000 N   0  0  0
   -3.9021    3.7404    0.0000 C   0  0  0
   -5.1977    2.9828    0.0000 S   0  0  0
   -5.1903    1.4820    0.0000 C   0  0  0
   -6.2262    0.8763    0.0000 C   0  0  0
   -2.6005    2.9949    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  1
 14 15  1
 15 16  1
 13 17  2
  8 17  1
  6 18  2
 18 19  1
 19 20  2
  4 20  1
 20 21  1
M  END
> <Name>
Molecule2807

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2838

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
318.49998

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2814
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  5  0
   -2.6111    0.7486    0.0000 N   0  3  0
   -1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 N   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
  2 11  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2814

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2846

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
147.13409

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2819
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.7907   -1.5158    0.0000 N   0  0  0
   -8.8311   -0.9180    0.0000 O   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -5.1862   -2.7091    0.0000 Cl  0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 10 13  1
 13 14  1
 13 15  2
  7 15  1
  5 16  1
 16 17  2
  2 17  1
 17 18  1
M  END
> <Name>
Molecule2819

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2851

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
283.15318

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2827
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.5934   -4.2039    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -4.9374    0.1440    0.0000 O   0  0  0
  1  2  2
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 11 12  2
M  END
> <Name>
Molecule2827

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2859

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
160.12956

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2829
  MOLSOFT 08121118112D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 O   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   17.9393    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
M  END
> <Name>
Molecule2829

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2861

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
218.33304

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2831
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 C   0  0  0
    7.7999   -1.2000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
  9 11  1
M  END
> <Name>
Molecule2831

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2863

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
157.21019

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2832
  MOLSOFT 08121118112D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -4.6549    0.8867    0.0000 O   0  5  0
   -3.6187    1.4919    0.0000 N   0  3  0
   -3.6251    2.6919    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.1812    2.6271    0.0000 N   0  0  0
    3.6500    2.9355    0.0000 C   0  0  0
    4.4505    2.0415    0.0000 O   0  0  0
    4.1182    4.3614    0.0000 C   0  0  0
    5.5870    4.6698    0.0000 C   0  0  0
    6.0553    6.0958    0.0000 C   0  0  0
    7.2296    6.3423    0.0000 Cl  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    1.3877   -3.5218    0.0000 O   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0
    5.9752   -5.7969    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 12 14  1
 14 15  1
 15 16  1
 16 17  1
 10 18  1
  7 18  1
 18 19  2
  4 19  1
  8 20  1
 20 21  2
 20 22  1
 22 23  1
 23 24  1
 24 25  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2832

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2864

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
404.26829

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2833
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.2204    3.8980    0.0000 C   0  0  0
    1.4446    2.9825    0.0000 O   0  0  0
    1.9500    1.5700    0.0000 C   0  0  0
    3.4800    1.2900    0.0000 C   0  0  0
    4.0100   -0.1400    0.0000 C   0  0  0
    3.0000   -1.3200    0.0000 C   0  0  0
    1.4800   -1.0500    0.0000 C   0  0  0
    0.2600   -1.9900    0.0000 O   0  0  0
   -1.0000   -1.1200    0.0000 C   0  0  3
   -1.5116   -2.2055    0.0000 C   0  0  0
   -2.4800   -0.7000    0.0000 O   0  0  0
   -2.0600    0.7600    0.0000 O   0  0  0
   -0.5600    0.3300    0.0000 C   0  0  3
   -0.4127    1.5209    0.0000 C   0  0  0
    0.9500    0.3800    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  9  8  1
  9 10  1
  9 11  1
 11 12  1
 13 12  1
  9 13  1
 13 14  1
 13 15  1
  3 15  1
  7 15  2
M  END
> <Name>
Molecule2833

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2865

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
208.21058

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2835
  MOLSOFT 08121118112D

 16 19  0  0  0  0  0  0  0  0999 V2000
    3.5948    1.9390    0.0000 C   0  0  0
    2.9300    0.9400    0.0000 C   0  0  0
    3.5600   -0.3100    0.0000 C   0  0  0
    2.7600   -1.4800    0.0000 C   0  0  0
    1.3300   -1.3800    0.0000 C   0  0  0
    0.1100   -2.4500    0.0000 C   0  0  0
   -1.2000   -1.5400    0.0000 C   0  0  0
   -3.0100   -1.7400    0.0000 C   0  0  0
   -4.0100   -0.2200    0.0000 C   0  0  0
   -3.1100    1.3300    0.0000 C   0  0  0
   -1.2900    1.2400    0.0000 C   0  0  0
   -0.4900    2.4100    0.0000 C   0  0  0
    0.8900    2.3100    0.0000 C   0  0  0
    1.5100    1.0400    0.0000 C   0  0  0
    0.7200   -0.1100    0.0000 C   0  0  0
   -0.6700    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  2 14  1
 14 15  1
  5 15  1
 15 16  2
  7 16  1
 11 16  1
M  END
> <Name>
Molecule2835

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2867

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
204.26647

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2838
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -5.8232   -8.8736    0.0000 C   0  0  0
   -4.7796   -8.2813    0.0000 N   0  0  0
   -3.7450   -8.8893    0.0000 C   0  0  0
   -4.7676   -6.7805    0.0000 C   0  0  0
   -3.4624   -6.0397    0.0000 C   0  0  0
   -3.4504   -4.5389    0.0000 N   0  0  0
   -2.1451   -3.7981    0.0000 C   0  0  0
   -1.1105   -4.4061    0.0000 O   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 N   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 14 19  1
 19 20  2
 20 21  1
 21 22  2
  9 22  1
 13 22  1
M  END
> <Name>
Molecule2838

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2870

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
293.36296

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2839
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    9.5136    0.1011    0.0000 C   0  0  0
   10.2751   -0.7497    0.0000 N   0  0  0
   11.6975   -0.6064    0.0000 C   0  0  0
   12.2607   -1.8900    0.0000 N   0  0  0
   11.2108   -2.8473    0.0000 C   0  0  0
   11.2292   -4.2782    0.0000 N   0  0  0
    9.9755   -4.9985    0.0000 C   0  0  0
    8.7420   -4.2901    0.0000 C   0  0  0
    8.7322   -2.8443    0.0000 C   0  0  0
    9.9773   -2.1390    0.0000 C   0  0  0
    7.5087   -5.0096    0.0000 C   0  0  0
    6.2694   -4.3018    0.0000 C   0  0  0
    5.0367   -5.0210    0.0000 C   0  0  0
    5.0432   -6.4482    0.0000 C   0  0  0
    6.2824   -7.1561    0.0000 C   0  0  0
    7.5151   -6.4369    0.0000 C   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  2 10  1
  5 10  1
  8 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
  3 18  1
 17 18  2
 17 19  2
M  CHG  2  17   1  19  -1
M  END
> <Name>
Molecule2839

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2871

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
250.25869

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2841
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 O   0  5  0
    3.8933   -3.7570    0.0000 N   0  3  0
    3.8916   -4.9570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 Br  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  4 12  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2841

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2873

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
228.04274

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2842
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.3394    0.1503    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
M  END
> <Name>
Molecule2842

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2874

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
78.54068

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2848
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
    2.0523   -3.3655    0.0000 C   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
 11 12  1
 12 13  2
  4 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  2 19  1
 14 19  1
M  END
> <Name>
Molecule2848

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2880

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
242.31446

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2849
  MOLSOFT 08121118112D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.2799   -0.6706    0.0000 O   0  0  0
    4.6553   -1.8103    0.0000 C   0  0  0
    5.8302   -2.0547    0.0000 O   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  3
    2.1855   -2.6254    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 N   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0
    6.3952   -3.7615    0.0000 O   0  0  0
    6.0699   -6.0824    0.0000 C   0  0  0
    7.5396   -6.3865    0.0000 O   0  0  0
    8.0120   -7.8110    0.0000 C   0  0  0
    7.0129   -8.9299    0.0000 C   0  0  0
    7.4822  -10.3546    0.0000 C   0  0  0
    6.6829  -11.2496    0.0000 Cl  0  0  0
    8.9507  -10.6605    0.0000 C   0  0  0
    9.3261  -11.8002    0.0000 Cl  0  0  0
    9.9498   -9.5417    0.0000 C   0  0  0
    9.4805   -8.1170    0.0000 C   0  0  0
   10.2799   -7.2220    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  4  2  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  6 14  1
  9 14  1
  4 15  1
 15 16  1
 16 17  2
 16 18  1
 18 19  1
 19 20  1
 20 21  2
 21 22  1
 22 23  1
 22 24  2
 24 25  1
 24 26  1
 26 27  2
 20 27  1
 27 28  1
M  END
> <Name>
Molecule2849

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2881

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
441.6924

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2850
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -7.7659   -3.0362    0.0000 O   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  3
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    3.4342   -0.5401    0.0000 O   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  3
   -5.3950   -4.4193    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  5 19  1
 19 20  1
  8 20  1
 20 21  2
 11 21  1
 16 21  1
 22  6  1
  2 22  1
 22 23  1
M  END
> <Name>
Molecule2850

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2882

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
302.32335

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2852
  MOLSOFT 08121118112D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 O   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 O   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.6393    0.5997    0.0000 O   0  0  0
   15.5999   -1.2000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 14 16  1
M  END
> <Name>
Molecule2852

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2884

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
234.24632

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2854
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6384   -0.9011    0.0000 C   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    2.5984   -2.7004    0.0000 C   0  0  0
    3.6377   -2.1009    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  1
 10 12  2
  5 12  1
M  END
> <Name>
Molecule2854

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2886

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
166.21696

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2861
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.7907   -1.5158    0.0000 N   0  0  0
   -8.8311   -0.9180    0.0000 O   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -5.1862   -2.7091    0.0000 Cl  0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 10 13  1
 13 14  1
 13 15  2
  7 15  1
  5 16  1
 16 17  2
  2 17  1
 17 18  1
M  END
> <Name>
Molecule2861

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2893

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
281.1373

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2867
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 N   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 N   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 10 15  1
 15 16  2
 16 17  1
 17 18  2
  4 18  1
  9 18  1
M  END
> <Name>
Molecule2867

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2899

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
230.264

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2869
  MOLSOFT 08121118112D

 42 45  0  0  0  0  0  0  0  0999 V2000
   -2.3272    3.6028    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6486   -1.3517    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2995   -2.9981    0.0000 O   0  0  0
    0.0018   -3.7520    0.0000 C   0  0  0
    0.0043   -4.9520    0.0000 O   0  0  0
   -1.0389   -3.1545    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2995    2.9981    0.0000 O   0  0  0
    2.6003    3.7467    0.0000 C   0  0  0
    2.6028    4.9467    0.0000 O   0  0  0
    3.6385    3.1449    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    3.8926   -1.4990    0.0000 C   0  0  0
    3.8953   -2.9965    0.0000 C   0  0  0
    2.8592   -3.6020    0.0000 C   0  0  0
    5.2120   -3.7416    0.0000 C   0  0  0
    6.5064   -2.9895    0.0000 C   0  0  0
    7.8049   -3.7347    0.0000 C   0  0  0
    7.8120   -5.2355    0.0000 O   0  0  0
    9.1148   -5.9806    0.0000 C   0  0  0
    9.1205   -7.1806    0.0000 O   0  0  0
   10.1514   -5.3760    0.0000 C   0  0  0
    9.0993   -2.9826    0.0000 C   0  0  0
    9.0953   -1.4853    0.0000 C   0  0  0
    7.7968   -0.7401    0.0000 C   0  0  0
    7.7959    0.7607    0.0000 O   0  0  0
    9.0947    1.5128    0.0000 C   0  0  0
    9.0939    2.7128    0.0000 O   0  0  0
   10.1345    0.9138    0.0000 C   0  0  0
    6.5024   -1.4922    0.0000 C   0  0  0
    5.2040   -0.7471    0.0000 C   0  0  0
    5.2052    0.7538    0.0000 O   0  0  0
    4.1668    1.3553    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  2
 11 13  1
  9 14  1
 14 15  2
 15 16  1
 16 17  1
 17 18  1
 18 19  2
 18 20  1
 16 21  2
  3 21  1
  8 21  1
 14 22  1
 22 23  2
 23 24  1
 23 25  1
 25 26  2
 26 27  1
 27 28  1
 28 29  1
 29 30  2
 29 31  1
 27 32  2
 32 33  1
 33 34  2
 34 35  1
 35 36  1
 36 37  2
 36 38  1
 34 39  1
 26 39  1
 39 40  2
 22 40  1
 40 41  1
 41 42  1
M  END
> <Name>
Molecule2869

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2902

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
574.57459

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2876
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 F   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 Cl  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 F   0  0  0
    3.6391   -0.6002    0.0000 F   0  0  0
    2.6000   -1.2000    0.0000 F   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  4  6  1
  4  7  1
M  END
> <Name>
Molecule2876

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2910

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
136.47595

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2878
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 C   0  0  0
   -2.5956    2.7031    0.0000 C   0  0  0
   -3.6375    0.9049    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  5  9  1
  9 10  2
  9 11  1
  2 11  1
M  END
> <Name>
Molecule2878

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2912

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.23344

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2879
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    2.7296   -3.6476    0.0000 C   0  0  0
    3.5059   -2.7326    0.0000 C   0  0  0
    4.6865   -2.9478    0.0000 O   0  0  0
    3.0000   -1.3200    0.0000 C   0  0  0
    4.0100   -0.1400    0.0000 C   0  0  0
    3.4800    1.2900    0.0000 C   0  0  0
    1.9500    1.5700    0.0000 C   0  0  0
    0.9500    0.3800    0.0000 C   0  0  0
    1.4800   -1.0500    0.0000 C   0  0  0
    0.2600   -1.9900    0.0000 O   0  0  0
   -1.0000   -1.1200    0.0000 C   0  0  3
   -1.5116   -2.2055    0.0000 C   0  0  0
   -2.4800   -0.7000    0.0000 O   0  0  0
   -2.0600    0.7600    0.0000 O   0  0  0
   -0.5600    0.3300    0.0000 C   0  0  3
   -0.4127    1.5209    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 11 10  1
 11 12  1
 11 13  1
 13 14  1
 15 14  1
 15  8  1
 11 15  1
 15 16  1
M  END
> <Name>
Molecule2879

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2913

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
220.22127

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2882
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    5.3028   -4.5970    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  3
    4.4530   -2.0330    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  6 14  2
  9 14  1
M  END
> <Name>
Molecule2882

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2916

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
206.30726

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2885
  MOLSOFT 08121118112D

 41 44  0  0  0  0  0  0  0  0999 V2000
  -10.1261    1.3193    0.0000 C   0  0  0
   -9.0838    0.7247    0.0000 C   0  0  0
   -9.0779   -0.4753    0.0000 O   0  0  0
   -7.7882    1.4822    0.0000 O   0  0  0
   -7.7955    2.9830    0.0000 C   0  0  0
   -6.4999    3.7406    0.0000 C   0  0  3
   -5.1983    2.9951    0.0000 O   0  0  0
   -3.9017    3.7496    0.0000 C   0  0  3
   -2.6009    3.0010    0.0000 O   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    2.6015    2.7002    0.0000 O   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -3.9070    5.2496    0.0000 C   0  0  3
   -2.6114    6.0072    0.0000 O   0  0  0
   -2.6188    7.5080    0.0000 C   0  0  0
   -1.5829    8.1137    0.0000 O   0  0  0
   -3.6612    8.1025    0.0000 C   0  0  0
   -5.2086    5.9951    0.0000 C   0  0  3
   -5.2169    7.4959    0.0000 O   0  0  0
   -6.5203    8.2400    0.0000 C   0  0  0
   -6.5269    9.4399    0.0000 O   0  0  0
   -7.5564    7.6346    0.0000 C   0  0  0
   -6.5051    5.2406    0.0000 C   0  0  3
   -7.8090    5.9838    0.0000 O   0  0  0
   -9.1050    5.2271    0.0000 C   0  0  0
  -10.1476    5.8214    0.0000 O   0  0  0
   -9.0988    4.0271    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  6  5  1
  6  7  1
  8  7  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  2
 15 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  1
 21 23  2
 17 23  1
 23 24  1
 24 25  2
 24 26  1
 10 26  1
 14 26  2
  8 27  1
 27 28  1
 28 29  1
 29 30  2
 29 31  1
 27 32  1
 32 33  1
 33 34  1
 34 35  2
 34 36  1
 32 37  1
  6 37  1
 37 38  1
 38 39  1
 39 40  2
 39 41  1
M  END
> <Name>
Molecule2885

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2919

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
570.49824

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2886
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.3877   -3.5218    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.4530   -2.0330    0.0000 O   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0
    5.9752   -5.7969    0.0000 Cl  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  2  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
  8 16  2
 11 16  1
M  END
> <Name>
Molecule2886

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2920

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
254.73584

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2887
  MOLSOFT 08121118112D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    3.9000    1.9500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 S   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 S   0  0  0
   10.3999    0.0000    0.0000 P   0  0  0
   10.3999   -1.2000    0.0000 O   0  0  0
   11.6999    0.7500    0.0000 O   0  0  0
   12.7393    0.1503    0.0000 C   0  0  0
    9.0760   -0.7669    0.0000 O   0  0  0
    9.0770   -1.9669    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  5  3  1
  5  6  1
  5  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  1
 11 15  1
 15 16  1
M  END
> <Name>
Molecule2887

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2921

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
287.33658

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2888
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.6288    3.1588    0.0000 N   0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0
   -2.5824    4.9544    0.0000 O   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  5 14  1
  9 14  2
M  END
> <Name>
Molecule2888

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2922

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.19795

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2891
  MOLSOFT 08121118112D

  6  6  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  2  6  1
M  END
> <Name>
Molecule2891

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2925

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
86.1323

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2892
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -3.3560    1.3452    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.1812    2.6271    0.0000 N   0  0  0
    3.6500    2.9355    0.0000 C   0  0  0
    4.4505    2.0415    0.0000 O   0  0  0
    4.1182    4.3614    0.0000 C   0  0  0
    5.2926    4.6080    0.0000 Cl  0  0  0
    4.4921    5.5017    0.0000 Cl  0  0  0
    3.3178    5.2555    0.0000 Cl  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  1
 12 14  1
 12 15  1
  8 16  2
  5 16  1
 16 17  1
  2 17  2
M  END
> <Name>
Molecule2892

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2926

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
309.59938

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2896
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 S   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    5.2000   -1.2000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  5  7  1
  7  8  2
  7  9  1
M  END
> <Name>
Molecule2896

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2930

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
149.21133

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2899
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 Cl  0  0  0
    5.2000   -1.2000    0.0000 Cl  0  0  0
    3.8969    2.2508    0.0000 C   0  0  0
    2.8568    2.8494    0.0000 Cl  0  0  0
    4.9351    2.8526    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  1
  5  9  1
  9 10  1
  9 11  1
M  END
> <Name>
Molecule2899

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2933

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
237.89606

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2902
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.0037    2.7002    0.0000 N   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 I   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
  2 16  1
 10 16  1
M  END
> <Name>
Molecule2902

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2937

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
320.12842

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2903
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    2.6031   -1.5008    0.0000 N   0  0  0
    3.6432   -2.0994    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  4  9  1
  9 10  2
M  END
> <Name>
Molecule2903

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2938

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
147.0895

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2904
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.6379   -4.4597    0.0000 C   0  0  0
    1.3669   -3.2907    0.0000 C   0  0  3
    0.0000   -2.9532    0.0000 C   0  0  0
   -0.7088   -1.6031    0.0000 C   0  0  3
   -2.2275   -1.3838    0.0000 O   0  0  0
   -2.4638    0.0675    0.0000 C   0  0  0
   -3.5457    0.5865    0.0000 O   0  0  0
   -1.1813    0.7931    0.0000 C   0  0  0
   -1.0555    1.9865    0.0000 C   0  0  0
    0.0000   -0.2531    0.0000 C   0  0  3
    1.3669    0.0675    0.0000 C   0  0  0
    2.5144   -0.8438    0.0000 C   0  0  3
    2.5750    0.3547    0.0000 C   0  0  0
    3.8307    0.0000    0.0000 C   0  0  3
    3.8307    1.2000    0.0000 O   0  0  0
    5.1469   -0.8438    0.0000 O   0  0  0
    5.1469   -2.3288    0.0000 C   0  0  3
    6.1831   -2.9340    0.0000 O   0  0  0
    3.8307   -3.0713    0.0000 C   0  0  0
    2.5144   -2.3288    0.0000 C   0  0  3
  2  1  1
  2  3  1
  4  3  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
 10  8  1
  4 10  1
 10 11  1
 12 11  1
 12 13  1
 12 14  1
 14 15  1
 14 16  1
 17 16  1
 17 18  1
 17 19  1
 20 19  1
  2 20  1
 12 20  1
M  END
> <Name>
Molecule2904

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2939

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
282.33217

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2906
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    5.2000   -1.2000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  6  8  1
  8  9  2
M  END
> <Name>
Molecule2906

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2941

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
132.11792

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2907
  MOLSOFT 08121118112D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.2297   -5.4127    0.0000 O   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    5.1929   -3.0062    0.0000 C   0  0  0
    6.2321   -3.6062    0.0000 O   0  0  0
    5.1933   -1.5053    0.0000 C   0  0  0
    6.4911   -0.7530    0.0000 C   0  0  0
    6.4885    0.7470    0.0000 C   0  0  0
    5.1881    1.4948    0.0000 C   0  0  0
    3.8904    0.7425    0.0000 C   0  0  0
    3.8930   -0.7575    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    6.4837   -8.2663    0.0000 C   0  0  0
    6.4785   -9.7663    0.0000 C   0  0  0
    5.1769  -10.5118    0.0000 C   0  0  0
    3.8804   -9.7573    0.0000 C   0  0  0
    3.8856   -8.2573    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
  4 13  1
 13 14  2
 13 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
  2 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 21 26  1
M  END
> <Name>
Molecule2907

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2942

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
347.36398

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2908
  MOLSOFT 08121118112D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -9.0967    3.7462    0.0000 N   0  0  0
  -10.1370    3.1480    0.0000 C   0  0  0
   -9.0947    5.2471    0.0000 O   0  0  0
  -10.3929    6.0001    0.0000 C   0  0  0
  -10.3912    7.2001    0.0000 O   0  0  0
  -11.4331    5.4019    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  8 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 16 19  1
 19 20  1
 19 21  1
 21 22  1
 22 23  2
 22 24  1
M  END
> <Name>
Molecule2908

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2943

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
327.33457

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2909
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -2.8962   -5.0357    0.0000 C   0  0  0
   -3.6288   -4.0852    0.0000 C   0  0  0
   -4.8182   -4.2448    0.0000 O   0  0  0
   -3.0571   -2.6976    0.0000 O   0  0  0
   -1.5696   -2.4979    0.0000 C   0  0  0
   -1.0000   -1.1200    0.0000 C   0  0  3
   -2.4800   -0.7000    0.0000 O   0  0  0
   -2.0600    0.7600    0.0000 O   0  0  0
   -0.5600    0.3300    0.0000 C   0  0  3
   -0.4127    1.5209    0.0000 C   0  0  0
    0.9500    0.3800    0.0000 C   0  0  0
    1.9500    1.5700    0.0000 C   0  0  0
    3.4800    1.2900    0.0000 C   0  0  0
    4.0100   -0.1400    0.0000 C   0  0  0
    3.0000   -1.3200    0.0000 C   0  0  0
    1.4800   -1.0500    0.0000 C   0  0  0
    0.2600   -1.9900    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  6  5  1
  6  7  1
  7  8  1
  9  8  1
  6  9  1
  9 10  1
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
  6 17  1
M  END
> <Name>
Molecule2909

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2944

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
236.22068

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2912
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  5  0
    2.6003   -1.4977    0.0000 N   0  3  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 F   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 F   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  2
  4 10  1
 10 11  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule2912

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2947

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
159.09032

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2913
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 C   0  0  0
    5.4608    1.3502    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  1
  6  9  1
  9 10  1
M  END
> <Name>
Molecule2913

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2948

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
146.18755

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2915
  MOLSOFT 08121118112D

  3  2  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Br  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.3394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  2
M  END
> <Name>
Molecule2915

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2950

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
106.94922

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2916
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    3.8999   -0.7576    0.0000 O   0  0  0
    5.1972   -1.5121    0.0000 C   0  0  0
    6.2387   -0.9161    0.0000 O   0  0  0
    5.1931   -2.7121    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  5  2  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  5 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
M  END
> <Name>
Molecule2916

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2951

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
208.21388

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2922
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  1
  7  9  2
  2  9  1
M  END
> <Name>
Molecule2922

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2957

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
122.1677

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2924
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 N   0  3  0
   -2.5956    2.7031    0.0000 O   0  0  0
   -3.6375    0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
  5  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule2924

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2959

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
151.16256

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2925
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -9.0983    3.7436    0.0000 S   0  0  0
  -10.1379    3.1442    0.0000 O   0  0  0
   -9.0979    4.9436    0.0000 O   0  0  0
  -10.1372    4.3440    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 15 18  1
 18 19  2
 18 20  2
 18 21  1
M  END
> <Name>
Molecule2925

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2960

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
305.35219

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2928
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.6177    5.8599    0.0000 N   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  5 14  1
  9 14  1
M  END
> <Name>
Molecule2928

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2963

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
186.25296

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2930
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 Cl  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 C   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  5  7  1
M  END
> <Name>
Molecule2930

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2965

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
121.60848

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2936
  MOLSOFT 08121118112D

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.2510   -5.8523    0.0000 C   0  0  0
    1.2913   -5.2541    0.0000 O   0  0  0
    2.5902   -6.0059    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    5.1937   -3.0076    0.0000 O   0  0  0
    5.1958   -1.5068    0.0000 C   0  0  0
    4.1572   -0.9056    0.0000 O   0  0  0
    6.4962   -0.7574    0.0000 C   0  0  0
    6.5004    0.7426    0.0000 C   0  0  0
    7.8016    1.4889    0.0000 C   0  0  0
    9.0985    0.7352    0.0000 C   0  0  0
    9.0942   -0.7648    0.0000 C   0  0  0
    7.7931   -1.5111    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 O   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    7.5257   -7.6666    0.0000 O   0  0  0
    6.4833   -9.7656    0.0000 C   0  0  0
    7.7798  -10.5202    0.0000 C   0  0  0
    7.7746  -12.0202    0.0000 C   0  0  0
    6.4729  -12.7657    0.0000 C   0  0  0
    5.1765  -12.0112    0.0000 C   0  0  0
    5.1817  -10.5112    0.0000 C   0  0  0
    2.5693   -4.4875    0.0000 C   0  0  0
    2.5745   -2.9866    0.0000 O   0  0  0
    1.2779   -2.2309    0.0000 C   0  0  0
    0.2364   -2.8270    0.0000 O   0  0  0
    1.2831   -0.7301    0.0000 C   0  0  0
   -0.0118    0.0271    0.0000 C   0  0  0
   -0.0036    1.5271    0.0000 C   0  0  0
    1.2996    2.2700    0.0000 C   0  0  0
    2.5945    1.5128    0.0000 C   0  0  0
    2.5862    0.0128    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
  4 15  1
 15 16  1
 16 17  1
 17 18  2
 17 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 19 24  1
  4 25  1
 25 26  1
 26 27  1
 27 28  2
 27 29  1
 29 30  2
 30 31  1
 31 32  2
 32 33  1
 33 34  2
 29 34  1
M  END
> <Name>
Molecule2936

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2971

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
462.49114

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2938
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    2.6000   -1.2000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
    3.9000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  4  6  1
  6  7  2
  6  8  1
M  END
> <Name>
Molecule2938

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2973

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
116.11851

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2940
  MOLSOFT 08121118112D

 31 34  0  0  0  0  0  0  0  0999 V2000
  -10.1476    5.8213    0.0000 O   0  0  0
   -9.1050    5.2271    0.0000 C   0  0  0
   -7.8090    5.9838    0.0000 C   0  0  0
   -6.5051    5.2406    0.0000 C   0  0  0
   -5.2086    5.9951    0.0000 C   0  0  0
   -3.9070    5.2496    0.0000 C   0  0  0
   -3.9017    3.7496    0.0000 C   0  0  0
   -2.6009    3.0010    0.0000 N   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
    2.6098    3.0009    0.0000 N   0  3  0
    3.6534    3.5933    0.0000 O   0  0  0
    1.5752    3.6089    0.0000 O   0  5  0
   -5.1983    2.9951    0.0000 C   0  0  0
   -6.4999    3.7406    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  1
 15 16  2
 15 17  1
 17 18  2
 18 19  1
 18 20  1
 20 21  2
 21 22  1
 22 23  2
 17 23  1
 23 24  1
 24 25  2
 24 26  1
  9 26  1
 14 26  2
 22 27  1
 27 28  2
 27 29  1
  7 30  1
 30 31  2
  4 31  1
M  CHG  2  27   1  29  -1
M  END
> <Name>
Molecule2940

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2975

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
420.37163

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2944
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.5291   -1.3672    0.0000 Cl  0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
 10 16  1
  8 17  1
 17 18  2
  5 18  1
M  END
> <Name>
Molecule2944

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2979

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
263.6764

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2948
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.3562   -7.2953    0.0000 O   0  0  0
    2.1626   -7.4186    0.0000 C   0  0  0
    1.6729   -8.5142    0.0000 O   0  0  0
    1.2830   -6.2026    0.0000 C   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 S   0  0  0
   -0.7500   -1.0323    0.0000 S   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  8  7  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
  8 12  1
M  END
> <Name>
Molecule2948

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2983

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
206.32556

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2949
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -4.9025    8.1191    0.0000 C   0  0  0
   -3.8669    7.5130    0.0000 C   0  0  0
   -2.5634    8.2553    0.0000 C   0  0  0
   -1.2688    7.4976    0.0000 C   0  0  0
   -1.2777    5.9976    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -3.8757    6.0130    0.0000 C   0  0  0
   -4.9185    5.4192    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  9 19  1
 14 19  1
  6 20  2
  2 20  1
 20 21  1
M  END
> <Name>
Molecule2949

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2984

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.33243

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2950
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 S   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
M  END
> <Name>
Molecule2950

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2985

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
140.20612

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2951
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
   -2.5987   -1.5004    0.0000 C   0  0  0
   -3.9511   -0.8815    0.0000 O   0  0  0
   -4.9530   -1.9978    0.0000 C   0  0  0
   -4.2010   -3.2957    0.0000 C   0  0  0
   -2.7343   -2.9815    0.0000 C   0  0  0
   -6.4437   -1.8467    0.0000 N   0  3  0
   -7.1460   -2.8196    0.0000 O   0  0  0
   -6.9354   -0.7521    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  2  8  1
  7  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
  9 13  2
 11 14  1
 14 15  2
 14 16  1
M  CHG  2  14   1  16  -1
M  END
> <Name>
Molecule2951

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2986

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
222.16094

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2955
  MOLSOFT 08121118112D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.2604    4.6358    0.0000 C   0  0  0
    3.3007    4.0378    0.0000 C   0  0  3
    4.5988    4.7911    0.0000 C   0  0  0
    4.5964    6.2919    0.0000 C   0  0  0
    5.8945    7.0453    0.0000 C   0  0  0
    5.8925    8.2453    0.0000 O   0  0  0
    6.9348    6.4473    0.0000 O   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    0.8030   -0.3650    0.0000 C   0  0  3
   -0.4380    0.3285    0.0000 C   0  0  3
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    2.0413    2.9885    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3
   -1.6930    0.8167    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -5.2209   -2.4390    0.0000 O   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  3
   -0.4197   -2.5550    0.0000 C   0  0  0
    0.8212   -1.8067    0.0000 C   0  0  0
    1.8698   -2.3902    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  2  8  1
  8  9  1
  9 10  1
 11 10  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 16 15  1
  8 16  1
 11 16  1
 16 17  1
 13 18  1
 18 19  1
 18 20  1
 20 21  1
 21 22  1
 22 23  2
 22 24  1
 25 24  1
 18 25  1
 25 26  1
 26 27  1
 12 27  1
 27 28  2
M  END
> <Name>
Molecule2955

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2990

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
388.54023

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
3

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2956
  MOLSOFT 08121118112D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.5984   -2.7004    0.0000 C   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    1.5595   -2.1002    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  3
   -5.2024    2.6932    0.0000 O   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.5395    1.3388    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8990   -0.7508    0.0000 C   0  0  0
    5.1976   -1.5016    0.0000 C   0  0  0
    6.4971   -0.7525    0.0000 C   0  0  0
    6.4980    0.7475    0.0000 C   0  0  0
    7.7967    1.4998    0.0000 O   0  0  0
    7.7955    3.0006    0.0000 C   0  0  0
    9.0942    3.7529    0.0000 C   0  0  3
   10.1341    3.1541    0.0000 O   0  0  0
    9.0930    5.2537    0.0000 C   0  0  0
   10.1314    5.8552    0.0000 O   0  0  0
    5.1995    1.4984    0.0000 C   0  0  0
    3.9000    0.7492    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
 10  9  1
 10 11  1
 10 12  1
 12 13  1
  7 14  1
 14 15  2
  4 15  1
  2 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  1
 22 21  1
 22 23  1
 22 24  1
 24 25  1
 19 26  1
 26 27  2
 16 27  1
M  END
> <Name>
Molecule2956

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
2991

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
376.44341

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2957
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.3471   -5.8487    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
M  END
> <Name>
Molecule2957

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2992

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
166.60428

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2958
  MOLSOFT 08121118112D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.9299    9.1484    0.0000 C   0  0  0
    5.8920    8.5461    0.0000 C   0  0  0
    4.8516    9.1441    0.0000 C   0  0  0
    5.8945    7.0453    0.0000 C   0  0  0
    4.5964    6.2919    0.0000 C   0  0  0
    4.5988    4.7911    0.0000 C   0  0  0
    3.3007    4.0378    0.0000 C   0  0  3
    2.2604    4.6358    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    0.8030   -0.3650    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  3
   -0.4094   -3.7549    0.0000 O   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  3
   -1.6725   -3.0250    0.0000 O   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  3
   -5.2209   -2.4390    0.0000 O   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3
   -1.6930    0.8167    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    2.0413    2.9885    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  1
 10 11  1
 12 11  1
 12 13  1
 13 14  1
 15 14  1
 15 16  1
 15 17  1
 17 18  1
 17 19  1
 20 19  1
 20 21  1
 20 22  1
 22 23  1
 24 23  1
 17 24  1
 24 25  1
 24 26  1
 13 26  1
 26 27  1
 27 28  1
 29 28  1
  9 29  1
 12 29  1
 29 30  1
M  END
> <Name>
Molecule2958

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
2993

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
420.66821

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
3

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2966
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    5.9752   -5.7969    0.0000 C   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 O   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.4530   -2.0330    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  3
    1.1877   -3.7465    0.0000 C   0  0  0
    0.3899   -4.6429    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
   -3.6187   -1.4919    0.0000 N   0  3  0
   -3.6251   -2.6919    0.0000 O   0  0  0
   -4.6549   -0.8867    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  6  4  1
  6  7  1
  7  8  3
  6  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
  9 17  2
 12 17  1
 15 18  1
 18 19  2
 18 20  1
M  CHG  2  18   1  20  -1
M  END
> <Name>
Molecule2966

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3001

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
291.28256

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule2974
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
   -1.0335   -4.9508    0.0000 O   0  0  0
   -1.1637   -3.7578    0.0000 C   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  0
   -3.6811    0.3133    0.0000 C   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    1.1095   -0.5221    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
  3 17  1
 17 18  2
  6 18  1
 10 18  1
M  END
> <Name>
Molecule2974

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3009

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
232.27657

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2975
  MOLSOFT 08121118112D

 30 31  0  0  0  0  0  0  0  0999 V2000
    7.2548   -8.4169    0.0000 N   0  0  0
    8.2361   -7.7262    0.0000 C   0  0  0
    9.3247   -8.2311    0.0000 O   0  0  0
    8.1012   -6.2315    0.0000 O   0  0  0
    6.7396   -5.6001    0.0000 C   0  0  0
    6.6050   -4.1115    0.0000 C   0  0  3
    5.4921   -3.1605    0.0000 C   0  0  3
    3.9989   -3.3121    0.0000 N   0  0  0
    3.1203   -2.0953    0.0000 C   0  0  0
    3.6119   -1.0006    0.0000 O   0  0  0
    1.6271   -2.2470    0.0000 C   0  0  0
    1.0150   -3.6174    0.0000 N   0  0  0
    1.8950   -4.8332    0.0000 O   0  0  0
    1.2829   -6.2035    0.0000 C   0  0  0
    2.1629   -7.4193    0.0000 C   0  0  0
    1.6735   -8.5150    0.0000 O   0  0  0
    3.3565   -7.2957    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 S   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -2.3548    0.7651    0.0000 N   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
    6.3863   -2.0014    0.0000 C   0  0  0
    6.2477   -0.8095    0.0000 O   0  0  0
    7.5507   -2.9471    0.0000 N   0  0  0
    9.0375   -2.7930    0.0000 S   0  0  0
    9.5278   -1.6978    0.0000 O   0  0  0
    9.7411   -3.7651    0.0000 O   0  0  0
   10.2311   -2.6699    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  6  5  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 15 17  1
 11 18  1
 18 19  2
 19 20  1
 20 21  1
 21 22  1
 21 23  2
 18 23  1
  7 24  1
 24 25  2
 24 26  1
  6 26  1
 26 27  1
 27 28  2
 27 29  2
 27 30  1
M  END
> <Name>
Molecule2975

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3010

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
466.40376

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2977
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    9.0999    1.9500    0.0000 N   0  0  0
    9.0999    0.7500    0.0000 C   0  0  3
    7.7999    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 S   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Cl  0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.4393    0.5997    0.0000 O   0  0  0
   10.3999   -1.2000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  1
  9 10  1
  2 11  1
 11 12  2
 11 13  1
M  END
> <Name>
Molecule2977

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3012

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.68114

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2984
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    6.1467   -1.8743    0.0000 N   0  0  0
    4.9531   -1.9978    0.0000 C   0  0  0
    3.9511   -0.8815    0.0000 N   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0
    2.7343   -2.9815    0.0000 C   0  0  0
    4.2010   -3.2956    0.0000 S   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  2  6  1
  4  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  7 12  2
M  END
> <Name>
Molecule2984

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3019

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
177.22627

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2985
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    5.1895   -7.5109    0.0000 C   0  0  0
    6.4885   -8.2610    0.0000 C   0  0  0
    7.7875   -7.5110    0.0000 C   0  0  0
    7.7876   -6.0110    0.0000 C   0  0  0
    6.4885   -5.2610    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  2 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
M  END
> <Name>
Molecule2985

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3020

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.27046

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2986
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    5.2024   -2.6932    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 N   0  0  0
    6.4990   -0.7409    0.0000 N   0  0  0
    7.5395   -1.3388    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    3.8969    0.4545    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  2  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  1
 13 15  2
  8 15  1
 15 16  1
M  END
> <Name>
Molecule2986

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3021

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
222.24045

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2993
  MOLSOFT 08121118112D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -3.8709   -6.5797    0.0000 F   0  0  0
   -2.9326   -5.8317    0.0000 C   0  0  0
   -3.1117   -4.6451    0.0000 F   0  0  0
   -4.0497   -5.3933    0.0000 F   0  0  0
   -1.5353   -6.3793    0.0000 C   0  0  0
   -1.3110   -7.8625    0.0000 C   0  0  0
    0.0856   -8.4098    0.0000 C   0  0  0
    1.2579   -7.4740    0.0000 C   0  0  0
    1.0337   -5.9908    0.0000 C   0  0  0
    2.2047   -5.0521    0.0000 C   0  0  0
    1.9800   -3.5800    0.0000 N   0  0  0
    2.5400   -2.1300    0.0000 C   0  0  3
    1.0100   -2.3700    0.0000 C   0  0  3
    0.0900   -1.1500    0.0000 C   0  0  0
   -1.4500   -1.4000    0.0000 C   0  0  0
   -2.4300   -0.2100    0.0000 C   0  0  0
   -1.8700    1.2000    0.0000 C   0  0  0
   -0.3200    1.4400    0.0000 C   0  0  0
    0.5700    0.2700    0.0000 C   0  0  0
    2.1200    0.5100    0.0000 C   0  0  0
    2.6800    1.9200    0.0000 C   0  0  0
    4.2100    2.1600    0.0000 C   0  0  0
    5.1800    0.9500    0.0000 C   0  0  0
    4.6300   -0.4300    0.0000 C   0  0  0
    3.1000   -0.6700    0.0000 C   0  0  0
   -0.3630   -5.4435    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 12 11  1
 12 13  1
 13 11  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 12 25  1
 20 25  1
  9 26  2
  5 26  1
M  END
> <Name>
Molecule2993

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3028

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
351.36434

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2995
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    3.9000    1.9500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  2
  5  3  1
  5  6  1
  5  7  1
M  END
> <Name>
Molecule2995

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3030

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
122.55018

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2998
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    7.5431    2.8494    0.0000 C   0  0  0
    6.5030    2.2508    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 N   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  3 10  1
 10 11  2
M  END
> <Name>
Molecule2998

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3033

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
160.17107

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule2999
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 10 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule2999

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3034

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
195.17206

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3002
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -1.7652    3.7335    0.0000 C   0  0  0
   -1.7594    2.5335    0.0000 C   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  0
    3.2968    3.7367    0.0000 O   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  0
    0.8030   -0.3650    0.0000 C   0  0  0
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  1
  5 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 14 19  1
 19 20  2
  3 20  1
 11 20  1
M  END
> <Name>
Molecule3002

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3037

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
260.32973

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3009
  MOLSOFT 08121118112D

 21 21  0  0  0  0  0  0  0  0999 V2000
    5.4522    1.3566    0.0000 C   0  0  0
    6.4933    0.7599    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  3
    7.8003   -1.4887    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
   10.4003   -1.4841    0.0000 C   0  0  0
   11.4386   -0.8827    0.0000 O   0  0  0
   10.4024   -2.6841    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  3  9  1
  9 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 18 19  1
 19 20  2
 19 21  1
M  END
> <Name>
Molecule3009

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3044

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
292.327

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3011
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -0.9991    2.7132    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.3560   -1.3452    0.0000 Cl  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 S   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    4.0896    0.0290    0.0000 C   0  0  0
    4.8413   -1.2265    0.0000 S   0  0  0
    6.2957   -0.8876    0.0000 C   0  0  0
    7.5238   -1.7558    0.0000 C   0  0  0
    8.8943   -1.0990    0.0000 C   0  0  0
    9.8830   -1.7791    0.0000 Cl  0  0  0
    9.0155    0.3911    0.0000 C   0  0  0
    7.7693    1.2608    0.0000 C   0  0  0
    7.8629    2.4571    0.0000 C   0  0  0
    6.4170    0.6025    0.0000 C   0  0  0
    5.0365    1.1722    0.0000 C   0  0  0
    4.7468    2.3367    0.0000 O   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.0825    2.3453    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 14 16  2
 16 17  1
 17 18  1
 17 19  2
 12 19  1
 19 20  1
 10 20  1
 20 21  2
  9 22  1
 22 23  2
 22 24  1
  2 24  1
  7 24  2
M  END
> <Name>
Molecule3011

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3046

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
393.30679

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3015
  MOLSOFT 08121118112D

 28 32  0  0  0  0  0  0  0  0999 V2000
   -3.8915    7.2028    0.0000 N   0  0  0
   -3.8958    6.0028    0.0000 C   0  0  0
   -5.1976    5.2575    0.0000 C   0  0  0
   -5.2030    3.7575    0.0000 C   0  0  0
   -3.9067    3.0027    0.0000 C   0  0  0
   -2.6050    3.7481    0.0000 C   0  0  0
   -2.5995    5.2481    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -5.2102    0.7540    0.0000 C   0  0  0
   -5.2154   -0.7436    0.0000 C   0  0  0
   -6.5333   -1.4866    0.0000 C   0  0  0
   -7.8265   -0.7323    0.0000 C   0  0  0
   -9.1261   -1.4754    0.0000 C   0  0  0
  -10.4193   -0.7211    0.0000 C   0  0  0
  -10.4128    0.7761    0.0000 C   0  0  0
   -9.1132    1.5192    0.0000 C   0  0  0
   -7.8200    0.7649    0.0000 C   0  0  0
   -6.5203    1.5080    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 12 17  1
 17 18  2
  9 18  1
  8 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 22 27  1
 27 28  2
 19 28  1
M  END
> <Name>
Molecule3015

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3050

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
360.4504

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3016
  MOLSOFT 08121118112D

 27 31  0  0  0  0  0  0  0  0999 V2000
   -7.7659   -3.0362    0.0000 O   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  3
   -5.4002   -3.2193    0.0000 C   0  0  3
   -5.3950   -4.4193    0.0000 O   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  3
   -5.3945    1.2000    0.0000 O   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  3
   -8.0822   -0.3195    0.0000 S   0  0  0
   -8.1826    0.8763    0.0000 O   0  0  0
   -9.0678   -1.0041    0.0000 O   0  0  0
   -9.1679    0.1916    0.0000 O   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  5 18  1
 19 18  1
 19 20  1
 19 21  1
  2 21  1
 21 22  1
 22 23  2
 22 24  2
 22 25  1
 17 26  1
  7 26  1
 26 27  2
 10 27  1
 14 27  1
M  END
> <Name>
Molecule3016

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3051

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
384.40243

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3018
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.2253   -8.1139    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    1.2956   -3.7547    0.0000 O   0  0  0
    1.2951   -5.2556    0.0000 C   0  0  0
    0.2561   -5.8559    0.0000 O   0  0  0
    2.3344   -5.8556    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
  6 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
M  END
> <Name>
Molecule3018

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3053

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
251.27838

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3025
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
M  END
> <Name>
Molecule3025

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3060

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
89.09318

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3031
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -6.0802   -1.6113    0.0000 O   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  3
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  3
   -3.7393   -3.0483    0.0000 O   0  0  0
   -1.0604   -3.3481    0.0000 N   0  3  0
   -2.0831   -3.9758    0.0000 O   0  0  0
   -0.0056   -3.9203    0.0000 O   0  5  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  7 16  1
 11 16  1
  8 17  1
 17 18  2
  5 18  1
 19 18  1
  2 19  1
 19 20  1
 17 21  1
 21 22  2
 21 23  1
M  CHG  2  21   1  23  -1
M  END
> <Name>
Molecule3031

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3066

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
307.30012

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3032
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  5  0
    2.6003   -1.4977    0.0000 N   0  3  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  8 10  1
 10 11  2
  4 11  1
 11 12  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3032

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3067

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.44458

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3034
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3226   -5.8545    0.0000 C   0  0  0
    1.2859   -5.2502    0.0000 C   0  0  0
    0.2444   -5.8462    0.0000 O   0  0  0
    1.2925   -3.7494    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  3
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8934   -5.2570    0.0000 C   0  0  0
    5.1924   -6.0070    0.0000 C   0  0  0
    6.4915   -5.2571    0.0000 C   0  0  0
    6.4915   -3.7571    0.0000 C   0  0  0
    5.1925   -3.0070    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  5  4  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
  5 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
M  END
> <Name>
Molecule3034

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3069

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
254.28056

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3035
  MOLSOFT 08121118112D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2952   -4.9547    0.0000 O   0  0  0
    1.2956   -3.7547    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  3
    3.8933   -3.7570    0.0000 N   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    2.8509   -5.8560    0.0000 O   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    5.1877   -7.2109    0.0000 Cl  0  0  0
    6.2297   -5.4127    0.0000 Cl  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  7  9  1
  3 10  1
 10 11  1
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 15 18  1
 18 19  2
 18 20  1
M  CHG  2  18   1  20  -1
M  END
> <Name>
Molecule3035

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3070

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
323.12938

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3037
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.7737    1.4291    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 N   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    5.0356   -1.3582    0.0000 N   0  0  0
    5.0337   -2.5582    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
 11 12  1
  4 12  1
 12 13  2
 13 14  1
  2 14  2
 14 15  1
 15 16  1
M  END
> <Name>
Molecule3037

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3072

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
213.23523

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3039
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.3877   -3.5218    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.4530   -2.0330    0.0000 O   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0
    6.0699   -6.0824    0.0000 C   0  0  0
    7.2450   -6.3255    0.0000 Cl  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  1
  2  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
  9 17  2
 12 17  1
M  END
> <Name>
Molecule3039

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3074

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.76242

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3040
  MOLSOFT 08121118112D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -7.7287   -4.8857    0.0000 O   0  0  0
   -6.6856   -5.4789    0.0000 S   0  0  0
   -6.6781   -6.6789    0.0000 O   0  0  0
   -7.7210   -6.0855    0.0000 O   0  0  0
   -5.3910   -4.7196    0.0000 O   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
  6 23  1
 10 23  1
 21 24  1
 11 24  1
 24 25  2
 14 25  1
 18 25  1
M  END
> <Name>
Molecule3040

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3075

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
348.37187

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3043
  MOLSOFT 08121118112D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -3.9141    2.6966    0.0000 O   0  0  0
   -3.9122    1.4966    0.0000 C   0  0  0
   -4.9506    0.8952    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
   -1.2919   -2.9980    0.0000 C   0  0  0
    0.0099   -3.7437    0.0000 C   0  0  0
    0.0151   -5.2437    0.0000 C   0  0  0
   -1.2813   -5.9982    0.0000 C   0  0  0
   -1.2770   -7.1982    0.0000 F   0  0  0
   -2.5829   -5.2528    0.0000 C   0  0  0
   -2.5882   -3.7528    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.8926   -1.4990    0.0000 N   0  0  0
    5.1929   -0.7510    0.0000 C   0  0  0
    6.4908   -1.5029    0.0000 C   0  0  0
    6.4885   -3.0029    0.0000 N   0  0  0
    5.1883   -3.7510    0.0000 C   0  0  0
    3.8904   -2.9990    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    3.6321    1.3486    0.0000 F   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2928    2.6973    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
  7 13  1
  6 14  1
 14 15  2
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 17 22  1
 16 23  2
 23 24  1
 23 25  1
 25 26  2
 14 26  1
 26 27  1
  4 27  1
 27 28  2
M  END
> <Name>
Molecule3043

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3078

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
385.36408

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3046
  MOLSOFT 08121118112D

 32 34  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  3
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.8983   -0.7549    0.0000 C   0  0  0
    4.9386   -0.1567    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  3
    5.1894   -6.0109    0.0000 C   0  0  3
    6.4905   -5.2627    0.0000 C   0  0  0
    7.5307   -4.6646    0.0000 N   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    6.4837   -8.2663    0.0000 C   0  0  0
    6.4785   -9.7663    0.0000 C   0  0  0
    5.1769  -10.5118    0.0000 C   0  0  0
    5.1727  -11.7118    0.0000 Cl  0  0  0
    3.8804   -9.7573    0.0000 C   0  0  0
    2.8391  -10.3537    0.0000 Cl  0  0  0
    3.8856   -8.2573    0.0000 C   0  0  0
    2.5902   -6.0059    0.0000 C   0  0  0
    2.5854   -7.5060    0.0000 C   0  0  0
    1.2841   -8.2520    0.0000 C   0  0  0
   -0.0126   -7.4979    0.0000 C   0  0  0
   -0.0080   -5.9979    0.0000 C   0  0  0
    1.2934   -5.2520    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  3
  4  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  1
 12 14  2
  7 14  1
  2 15  1
 15 16  1
 16 17  1
 17 18  3
 16 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 22 24  1
 24 25  1
 24 26  2
 19 26  1
 15 27  1
 27 28  2
 28 29  1
 29 30  2
 30 31  1
 31 32  2
 27 32  1
M  END
> <Name>
Molecule3046

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3081

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
500.24652

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3048
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  2
  4 10  1
 10 11  1
M  END
> <Name>
Molecule3048

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3083

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
191.01146

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3049
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -4.9374    0.1440    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  3
  5  9  1
  9 10  2
  2 10  1
M  END
> <Name>
Molecule3049

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3084

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
151.59293

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3050
  MOLSOFT 08121118112D

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.7876   -1.5212    0.0000 N   0  3  0
   -7.7817   -2.7212    0.0000 C   0  0  0
   -8.8299   -0.9266    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -2.6030    2.9985    0.0000 C   0  0  0
   -3.9023    3.7481    0.0000 C   0  0  0
   -3.9029    5.2481    0.0000 C   0  0  0
   -2.6041    5.9986    0.0000 C   0  0  0
   -1.3048    5.2491    0.0000 C   0  0  0
   -1.3042    3.7491    0.0000 C   0  0  0
   -2.6016    7.4994    0.0000 N   0  0  0
   -1.5618    8.0984    0.0000 C   0  0  0
   -3.6400    8.1009    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 15 17  1
 14 18  1
 18 19  2
 11 19  1
 10 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 20 25  1
 23 26  1
 26 27  1
 26 28  1
M  CHG  1  15   1
M  END
> <Name>
Molecule3050

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3085

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
372.5258

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3052
  MOLSOFT 08121118112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    5.3028   -4.5970    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.3299   -5.2503    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.4530   -2.0330    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.1812    2.6271    0.0000 C   0  0  0
    1.3808    3.5211    0.0000 O   0  0  0
    3.6500    2.9355    0.0000 C   0  0  0
    4.0244    4.0756    0.0000 C   0  0  0
    4.4505    2.0415    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
   -3.6187   -1.4919    0.0000 N   0  3  0
   -3.6251   -2.6919    0.0000 O   0  0  0
   -4.6549   -0.8867    0.0000 O   0  5  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  1
 12 14  1
  9 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  7 20  1
 15 20  1
 18 21  1
 21 22  2
 21 23  1
M  CHG  2  21   1  23  -1
M  END
> <Name>
Molecule3052

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3087

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
335.37818

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3058
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.6288    3.1588    0.0000 N   0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0
   -2.5824    4.9544    0.0000 S   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  5 14  1
  9 14  1
M  END
> <Name>
Molecule3058

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3093

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
202.2755

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3059
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.7191   -4.5887    0.0000 C   0  0  0
    1.0157   -3.6164    0.0000 N   0  0  0
   -0.1779   -3.7398    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 N   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 N   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 S   0  0  0
    0.0000    2.7767    0.0000 C   0  0  0
    1.1393    3.7252    0.0000 O   0  0  0
    0.5656    5.1112    0.0000 C   0  0  0
   -0.9298    4.9939    0.0000 C   0  0  0
   -1.2803    3.5354    0.0000 C   0  0  0
    1.3461    6.3901    0.0000 N   0  3  0
    0.7722    7.4440    0.0000 O   0  0  0
    2.5457    6.3605    0.0000 O   0  5  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  5  9  1
  7 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 10 14  2
 12 15  1
 15 16  2
 15 17  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule3059

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3095

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
254.26569

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3066
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -3.3690   -3.0196    0.0000 C   0  0  0
   -3.4000   -1.8200    0.0000 C   0  0  3
   -3.4000   -0.2600    0.0000 C   0  0  0
   -2.0400    0.5100    0.0000 C   0  0  0
   -0.7000   -0.2600    0.0000 C   0  0  3
   -0.6986    0.9400    0.0000 C   0  0  0
   -0.7000   -1.8200    0.0000 C   0  0  3
   -2.0400   -2.6000    0.0000 C   0  0  0
    0.6300   -2.6000    0.0000 C   0  0  0
    0.6261   -3.8000    0.0000 O   0  0  0
    1.9800   -1.8200    0.0000 C   0  0  0
    1.9800   -0.2600    0.0000 C   0  0  3
    3.3300    0.5000    0.0000 C   0  0  3
    4.4940    0.2082    0.0000 C   0  0  0
    3.3300    2.0600    0.0000 C   0  0  0
    1.9800    2.8400    0.0000 C   0  0  0
    0.6300    2.0600    0.0000 C   0  0  0
    0.6300    0.5000    0.0000 C   0  0  3
    1.5900    1.5100    0.0000 O   0  0  0
    2.6900    1.5300    0.0000 C   0  0  0
    3.2635    2.5841    0.0000 O   0  0  0
   -4.6648   -1.0504    0.0000 C   0  0  0
   -4.6670    0.1496    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  5  7  1
  7  8  1
  2  8  1
  7  9  1
  9 10  2
  9 11  1
 12 11  1
 12 13  1
 13 14  1
 13 15  1
 15 16  1
 16 17  1
 18 17  1
  5 18  1
 12 18  1
 18 19  1
 19 20  1
 13 20  1
 20 21  2
  2 22  1
 22 23  2
M  END
> <Name>
Molecule3066

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3102

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
316.43452

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
2

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3072
  MOLSOFT 08121118112D

  6  6  0  0  0  0  0  0  0  0999 V2000
   -4.3812   -1.0207    0.0000 O   0  0  0
   -3.3407   -0.4229    0.0000 C   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 N   0  0  0
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  4  6  1
M  END
> <Name>
Molecule3072

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3109

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
87.12036

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3075
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
M  END
> <Name>
Molecule3075

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3112

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
143.18516

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3076
  MOLSOFT 08121118112D

 32 33  0  0  0  0  0  0  0  0999 V2000
   -4.4787  -10.9790    0.0000 C   0  0  0
   -3.3478  -11.3803    0.0000 O   0  0  0
   -3.0743  -12.8559    0.0000 C   0  0  0
   -3.9871  -13.6350    0.0000 O   0  0  0
   -1.6599  -13.3578    0.0000 C   0  0  0
   -1.3848  -14.8332    0.0000 C   0  0  0
   -2.5243  -15.8099    0.0000 C   0  0  0
   -2.3043  -16.9896    0.0000 O   0  0  0
   -0.5203  -12.3812    0.0000 C   0  0  0
   -0.7955  -10.9058    0.0000 C   0  0  0
   -1.9272  -10.5068    0.0000 C   0  0  0
    0.3441   -9.9291    0.0000 C   0  0  0
    0.0690   -8.4537    0.0000 C   0  0  0
   -1.0628   -8.0547    0.0000 C   0  0  0
    1.2085   -7.4770    0.0000 C   0  0  0
    0.9334   -6.0016    0.0000 C   0  0  0
    2.0729   -5.0250    0.0000 C   0  0  0
    1.7978   -3.5496    0.0000 C   0  0  0
    0.6661   -3.1506    0.0000 C   0  0  0
    2.9374   -2.5729    0.0000 C   0  0  0
    4.0691   -2.9718    0.0000 O   0  0  0
    2.6690   -1.1314    0.0000 C   0  0  3
    3.3508    0.0290    0.0000 O   0  0  0
    2.6690    1.2040    0.0000 C   0  0  3
    1.2910    1.2040    0.0000 C   0  0  3
    1.9175    2.2274    0.0000 O   0  0  0
   -0.1890    1.1690    0.0000 C   0  0  0
   -0.9413   -0.1296    0.0000 C   0  0  0
   -2.1413   -0.1286    0.0000 O   0  0  0
    0.6092    0.0290    0.0000 N   0  0  0
    1.2910   -1.1314    0.0000 C   0  0  0
    0.6949   -2.1729    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  1
  5  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 18 20  1
 20 21  2
 22 20  1
 22 23  1
 24 23  1
 22 24  1
 24 25  1
 25 26  1
 25 27  1
 27 28  1
 28 29  1
 25 30  1
 30 31  1
 22 31  1
 31 32  2
M  END
> <Name>
Molecule3076

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3113

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
447.47825

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3081
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.0907   -2.3426    0.0000 O   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.0825    2.3453    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
M  END
> <Name>
Molecule3081

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3118

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
147.1308

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3082
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
  6 12  1
M  END
> <Name>
Molecule3082

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3119

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
185.60761

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3083
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -1.4997    2.3811    0.0000 C   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  0
    0.8030   -0.3650    0.0000 C   0  0  0
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  3
   -2.9356   -3.7732    0.0000 O   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  3
   -5.2209   -2.4390    0.0000 O   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  4  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 13 12  1
 13 14  1
 13 15  1
 15 16  1
 15 17  1
 17 18  2
 18 19  1
 12 19  1
 19 20  2
  2 20  1
  9 20  1
M  END
> <Name>
Molecule3083

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3120

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
266.33432

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3085
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.9267    2.2304    0.0000 C   0  0  0
    5.6819    1.0556    0.0000 O   0  0  0
    4.2568    0.5852    0.0000 C   0  0  0
    3.3615    1.3843    0.0000 O   0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0
    2.7343   -2.9815    0.0000 C   0  0  3
    1.8365   -3.7777    0.0000 C   0  0  0
    4.2010   -3.2956    0.0000 O   0  0  0
    4.9531   -1.9978    0.0000 C   0  0  0
    6.1467   -1.8743    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  7  6  1
  7  8  1
  7  9  1
  9 10  1
  5 10  1
 10 11  2
  6 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
M  END
> <Name>
Molecule3085

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3122

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
232.23198

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3086
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 F   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 F   0  0  0
    0.2609    1.3502    0.0000 F   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
M  END
> <Name>
Molecule3086

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3123

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
118.48548

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3092
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -0.5735    2.0500    0.0000 C   0  0  0
   -0.5700    0.8500    0.0000 C   0  0  0
    0.4392    0.2008    0.0000 C   0  0  0
   -0.5700   -0.7000    0.0000 C   0  0  0
   -2.9900   -0.7000    0.0000 C   0  0  3
   -4.2000   -1.4800    0.0000 C   0  0  0
   -5.4000   -0.7000    0.0000 C   0  0  0
   -6.7015   -1.4490    0.0000 C   0  0  0
   -6.7034   -2.6490    0.0000 O   0  0  0
   -5.4000    0.8500    0.0000 C   0  0  3
   -5.7700    2.5400    0.0000 C   0  0  0
   -4.2000    1.6300    0.0000 C   0  0  3
   -4.8261    0.6063    0.0000 C   0  0  0
   -2.9900    0.8500    0.0000 C   0  0  3
   -1.7900    1.6300    0.0000 C   0  0  0
   -6.8495    0.5011    0.0000 C   0  0  0
   -7.1852   -0.6509    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  5  4  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
 10  7  1
 10 11  1
 12 11  1
 10 12  1
 12 13  1
 12 14  1
  5 14  1
 14 15  1
  2 15  1
 10 16  1
 16 17  2
M  END
> <Name>
Molecule3092

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3129

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
232.3181

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
2

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3095
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0031    3.0008    0.0000 C   0  0  0
    1.3039    3.7494    0.0000 C   0  0  0
    1.3063    4.9494    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  4  8  2
  8  9  1
  8 10  1
 10 11  2
  2 11  1
 10 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule3095

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3132

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.19124

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3098
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.7191   -4.5887    0.0000 C   0  0  0
    1.0157   -3.6164    0.0000 O   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    2.8218   -2.1229    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    2.3548    0.7651    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  3
   -1.2135    0.3943    0.0000 O   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 O   0  0  0
   -0.0031    2.7742    0.0000 C   0  0  0
   -1.0432    3.3727    0.0000 C   0  0  0
    1.0350    3.3761    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  8  6  1
  8  9  1
  9 10  1
  5 10  1
 10 11  2
  8 12  1
 12 13  1
 12 14  1
M  END
> <Name>
Molecule3098

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3135

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.21576

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3100
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
   -2.5988    1.5004    0.0000 S   0  0  0
   -2.5996    2.7004    0.0000 O   0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0
   -3.6383    2.0999    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
  5 11  1
 11 12  2
 11 13  2
 11 14  1
M  END
> <Name>
Molecule3100

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3137

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
217.19918

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3104
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 Cl  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 Cl  0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  2
  5  7  1
M  END
> <Name>
Molecule3104

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3142

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
159.4415

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
5

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3105
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    5.2030   -1.5008    0.0000 C   0  0  0
    6.2431   -2.0994    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  6  9  1
  9 10  2
M  END
> <Name>
Molecule3105

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3143

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
146.1445

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3106
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2907   -2.9981    0.0000 C   0  0  0
   -2.3272   -3.6028    0.0000 O   0  0  0
   -0.2489   -3.5938    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  4  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  8 13  1
 13 14  2
  2 14  1
M  END
> <Name>
Molecule3106

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3144

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.19465

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3107
  MOLSOFT 08121118112D

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.7998    0.0000    0.0000 C   0  0  0
   22.0998    0.7500    0.0000 C   0  0  0
   23.3998    0.0000    0.0000 O   0  0  0
   24.6998    0.7500    0.0000 C   0  0  0
   24.6998    1.9500    0.0000 O   0  0  0
   25.9998    0.0000    0.0000 C   0  0  0
   27.2998    0.7500    0.0000 C   0  0  0
   28.5998    0.0000    0.0000 C   0  0  0
   29.8998    0.7500    0.0000 C   0  0  0
   31.1998    0.0000    0.0000 C   0  0  0
   32.4998    0.7500    0.0000 C   0  0  0
   33.7997    0.0000    0.0000 C   0  0  0
   35.0997    0.7500    0.0000 C   0  0  0
   36.3997    0.0000    0.0000 C   0  0  0
   37.6997    0.7500    0.0000 C   0  0  0
   38.9997    0.0000    0.0000 C   0  0  0
   40.2997    0.7500    0.0000 C   0  0  0
   41.5997    0.0000    0.0000 C   0  0  0
   42.8997    0.7500    0.0000 C   0  0  0
   43.9391    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  2
 20 22  1
 22 23  1
 23 24  1
 24 25  1
 25 26  1
 26 27  1
 27 28  1
 28 29  1
 29 30  1
 30 31  1
 31 32  1
 32 33  1
 33 34  1
 34 35  1
 35 36  1
M  END
> <Name>
Molecule3107

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3145

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
508.90251

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3109
  MOLSOFT 08121118112D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -0.2774   -5.8525    0.0000 C   0  0  0
   -1.3134   -5.2469    0.0000 C   0  0  0
   -2.6164   -5.9899    0.0000 C   0  0  0
   -3.9114   -5.2329    0.0000 C   0  0  0
   -3.9034   -3.7330    0.0000 C   0  0  0
   -4.9394   -3.1274    0.0000 O   0  0  0
   -2.6003   -2.9900    0.0000 C   0  0  0
   -1.3053   -3.7469    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 O   0  0  0
    1.2947   -3.7547    0.0000 P   0  0  0
    2.3353   -3.1572    0.0000 O   0  0  0
    1.2916   -5.2556    0.0000 O   0  0  0
    2.5893   -6.0095    0.0000 C   0  0  0
    3.8889   -5.2603    0.0000 C   0  0  0
    5.1875   -6.0112    0.0000 C   0  0  0
    5.1865   -7.5112    0.0000 C   0  0  0
    6.2253   -8.1119    0.0000 O   0  0  0
    3.8870   -8.2603    0.0000 C   0  0  0
    2.5884   -7.5095    0.0000 C   0  0  0
    1.5488   -8.1088    0.0000 C   0  0  0
    1.3004   -2.2248    0.0000 O   0  0  0
    2.6026   -1.4785    0.0000 C   0  0  0
    2.6105    0.0215    0.0000 C   0  0  0
    1.7471    0.5260    0.0000 C   0  0  0
    3.9134    0.7647    0.0000 C   0  0  0
    5.2085    0.0080    0.0000 C   0  0  0
    5.2007   -1.4920    0.0000 C   0  0  0
    3.8978   -2.2352    0.0000 C   0  0  0
    3.8916   -3.4352    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 16 18  1
 18 19  2
 13 19  1
 19 20  1
 10 21  1
 21 22  1
 22 23  2
 23 24  1
 23 25  1
 25 26  2
 26 27  1
 27 28  2
 22 28  1
 28 29  1
M  END
> <Name>
Molecule3109

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3147

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
416.361

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3113
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    6.1003   -4.6309    0.0000 O   0  0  0
    5.0501   -5.2115    0.0000 C   0  0  0
    3.7662   -4.4393    0.0000 C   0  0  3
    2.3840   -5.0218    0.0000 C   0  0  0
    1.4028   -3.8873    0.0000 C   0  0  0
    2.1852   -2.6281    0.0000 C   0  0  3
    3.6393   -2.9446    0.0000 O   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -0.9991    2.7132    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  3  7  1
  6  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 12 14  2
 14 15  1
 15 16  2
 16 17  1
  8 17  1
 11 17  2
M  END
> <Name>
Molecule3113

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3151

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
236.22727

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3114
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -5.2024    2.6932    0.0000 O   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8003    1.4887    0.0000 C   0  0  0
   -9.0990    0.7364    0.0000 C   0  0  0
  -10.1374    0.1349    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 10 12  1
 12 13  1
 13 14  1
 14 15  3
  7 16  1
 16 17  2
  4 17  1
M  END
> <Name>
Molecule3114

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3152

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.23134

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3115
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
    1.8698   -2.3902    0.0000 C   0  0  0
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  0
    3.2968    3.7367    0.0000 O   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  0
    0.8030   -0.3650    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 14 16  1
 16 17  1
 17 18  1
 13 18  1
 18 19  2
  2 19  1
 10 19  1
M  END
> <Name>
Molecule3115

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3153

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
246.30316

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3119
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
 10 11  1
M  END
> <Name>
Molecule3119

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3157

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
154.12014

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3121
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
    7.7999   -1.2000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
M  END
> <Name>
Molecule3121

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3159

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
132.15767

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3123
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.5190    0.0000 N   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 N   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  2 14  1
  9 14  1
M  END
> <Name>
Molecule3123

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3161

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
183.20926

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3125
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    6.1467   -1.8743    0.0000 N   0  0  0
    4.9531   -1.9978    0.0000 C   0  0  0
    3.9511   -0.8815    0.0000 N   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0
    2.7343   -2.9815    0.0000 C   0  0  0
    4.2010   -3.2956    0.0000 S   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  2  6  1
  4  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
M  END
> <Name>
Molecule3125

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3163

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
176.23822

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3129
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 Cl  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Cl  0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  4  6  1
M  END
> <Name>
Molecule3129

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3167

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
167.84928

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3130
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.2387   -0.8917    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  2
  5 11  1
 11 12  1
M  END
> <Name>
Molecule3130

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3168

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
166.22026

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3131
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
M  CHG  2   8   1  10  -1
M  END
> <Name>
Molecule3131

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3169

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
137.13597

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3134
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
    1.4975   -3.0485    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  3
   -3.7316    2.3699    0.0000 O   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  3
   -6.0764    0.9629    0.0000 O   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 13 12  1
 13 14  1
 13 15  1
 15 16  1
 15 17  1
 17 18  2
 18 19  1
 12 19  2
 19 20  1
 20 21  2
  2 21  1
 10 21  1
M  END
> <Name>
Molecule3134

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3172

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.32914

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3137
  MOLSOFT 08121118112D

 18 22  0  0  0  0  0  0  0  0999 V2000
    4.0400   -0.9100    0.0000 C   0  0  0
    2.8800   -2.2900    0.0000 C   0  0  0
    1.6100   -1.7000    0.0000 C   0  0  0
    0.2600   -2.4400    0.0000 C   0  0  0
   -1.0700   -1.6800    0.0000 C   0  0  0
   -2.4100   -2.4400    0.0000 C   0  0  0
   -3.7400   -1.6800    0.0000 C   0  0  0
   -3.7400   -0.1600    0.0000 C   0  0  0
   -2.4100    0.5900    0.0000 C   0  0  0
   -2.4100    2.1100    0.0000 C   0  0  0
   -1.0700    2.8700    0.0000 C   0  0  0
    0.2600    2.1100    0.0000 C   0  0  0
    1.4700    2.7600    0.0000 C   0  0  0
    2.7700    2.0600    0.0000 C   0  0  0
    2.7700    0.5600    0.0000 C   0  0  0
    1.5900   -0.1700    0.0000 C   0  0  0
    0.2600    0.5900    0.0000 C   0  0  0
   -1.0700   -0.1600    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
  1 15  1
 15 16  2
  3 16  1
 16 17  1
 12 17  1
 17 18  2
  5 18  1
  9 18  1
M  END
> <Name>
Molecule3137

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3175

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
226.272

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3138
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.7765    3.6824    0.0000 C   0  0  0
    0.7316    3.0922    0.0000 O   0  0  0
    0.7168    1.5915    0.0000 C   0  0  0
   -0.5831    0.8382    0.0000 C   0  0  0
   -2.0045    1.2999    0.0000 C   0  0  0
   -2.8792    0.0850    0.0000 C   0  0  0
   -2.0045   -1.1298    0.0000 O   0  0  0
   -0.5831   -0.6682    0.0000 C   0  0  0
    0.7168   -1.4214    0.0000 N   0  0  0
    1.9924   -0.6682    0.0000 C   0  0  0
    3.3044   -1.4214    0.0000 C   0  0  0
    4.6043   -0.6682    0.0000 C   0  0  0
    5.6440   -1.2674    0.0000 O   0  0  0
    4.6043    0.8382    0.0000 C   0  0  0
    3.3044    1.5915    0.0000 C   0  0  0
    1.9924    0.8382    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  4  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 12 14  2
 14 15  1
 15 16  2
  3 16  1
 10 16  1
M  END
> <Name>
Molecule3138

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3176

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
215.20476

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3140
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 S   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
M  END
> <Name>
Molecule3140

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3178

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
96.5791

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3142
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 O   0  0  0
   -5.2003    1.4932    0.0000 S   0  0  0
   -6.2387    0.8917    0.0000 O   0  0  0
   -5.2024    2.6932    0.0000 O   0  0  0
   -6.2405    2.0915    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  2
  8 11  1
  5 12  1
 12 13  2
  2 13  1
 13 14  1
M  END
> <Name>
Molecule3142

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3180

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
238.64878

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3154
  MOLSOFT 08121118112D

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.7889    0.0269    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.1812    2.6271    0.0000 C   0  0  0
    3.6500    2.9355    0.0000 N   0  0  0
    4.1182    4.3614    0.0000 O   0  0  0
    5.5870    4.6698    0.0000 C   0  0  0
    6.0553    6.0958    0.0000 C   0  0  0
    5.0528    7.2117    0.0000 C   0  0  0
    5.5178    8.6377    0.0000 C   0  0  0
    6.9854    8.9480    0.0000 C   0  0  0
    7.3575   10.0889    0.0000 Cl  0  0  0
    7.9879    7.8322    0.0000 C   0  0  0
    7.5228    6.4061    0.0000 C   0  0  0
    8.3248    5.5135    0.0000 Cl  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.1295   -4.3524    0.0000 C   0  0  0
    5.5991   -4.6533    0.0000 C   0  0  0
    6.5944   -3.5310    0.0000 C   0  0  0
    7.7700   -3.7717    0.0000 Cl  0  0  0
    6.1201   -2.1080    0.0000 C   0  0  0
    4.6506   -1.8071    0.0000 C   0  0  0
   -3.6217    1.4865    0.0000 N   0  3  0
   -4.6560    0.8780    0.0000 O   0  0  0
   -3.6319    2.6865    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
 14 15  1
  3 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
 21 22  1
  2 22  1
 22 23  1
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 27 28  1
 27 29  1
 29 30  2
 24 30  1
 18 31  1
 31 32  2
 31 33  1
M  CHG  2  31   1  33  -1
M  END
> <Name>
Molecule3154

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3192

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
502.77702

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3155
  MOLSOFT 08121118112D

 31 33  0  0  0  0  0  0  0  0999 V2000
   10.4153    1.8456    0.0000 C   0  0  0
    9.2190    1.7514    0.0000 C   0  0  0
    8.5721    0.3971    0.0000 N   0  0  0
    9.4244   -0.8382    0.0000 C   0  0  0
   10.9205   -0.7187    0.0000 C   0  0  0
   11.7728   -1.9540    0.0000 C   0  0  0
   12.4543   -2.9418    0.0000 N   0  0  0
    7.0761    0.2776    0.0000 C   0  0  0
    6.4347   -1.0784    0.0000 C   0  0  0
    4.9397   -1.2009    0.0000 C   0  0  0
    4.2991   -2.5581    0.0000 N   0  0  0
    5.1534   -3.7921    0.0000 C   0  0  0
    4.6412   -4.8773    0.0000 O   0  0  0
    6.3493   -3.6934    0.0000 C   0  0  0
    4.0896    0.0290    0.0000 C   0  0  0
    4.7275    1.3885    0.0000 C   0  0  0
    6.2225    1.5111    0.0000 C   0  0  0
    6.8614    2.8691    0.0000 O   0  0  0
    6.1771    3.8549    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -0.9991    2.7132    0.0000 Br  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.3560   -1.3452    0.0000 N   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
   -0.9991   -2.7132    0.0000 Cl  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  3
  3  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 10 15  2
 15 16  1
 16 17  2
  8 17  1
 17 18  1
 18 19  1
 15 20  1
 20 21  1
 21 22  2
 22 23  1
 23 24  1
 23 25  2
 25 26  1
 26 27  1
 26 28  2
 28 29  1
 28 30  1
 22 30  1
 30 31  2
 20 31  1
M  END
> <Name>
Molecule3155

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3193

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
506.78344

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3156
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 P   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5903   -4.5339    0.0000 O   0  0  0
    1.5495   -5.1312    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  3  7  1
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
  8 15  1
 15 16  1
M  END
> <Name>
Molecule3156

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3194

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
285.061

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3160
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  3
   -2.3233    0.1247    0.0000 O   0  0  0
   -1.2626    2.2300    0.0000 C   0  0  0
    0.0368    2.9810    0.0000 N   0  0  0
    0.0371    4.4818    0.0000 C   0  0  0
    1.3366    5.2327    0.0000 C   0  0  0
    1.3368    6.4327    0.0000 O   0  0  0
    2.3759    4.6329    0.0000 O   0  0  0
    1.3382    2.2334    0.0000 N   0  0  0
    2.3765    2.8349    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  5  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
  8 13  1
 13 14  2
  5 15  1
 15 16  1
 15 17  1
  2 17  1
 17 18  1
M  END
> <Name>
Molecule3160

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3198

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
264.23254

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3161
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 Cl  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 N   0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 N   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
M  END
> <Name>
Molecule3161

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3199

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
165.57976

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3162
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.7923   -5.9172    0.0000 C   0  0  0
    6.3036   -4.8212    0.0000 O   0  0  0
    4.8111   -4.6641    0.0000 C   0  0  0
    4.1059   -5.6350    0.0000 O   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  0
    4.9531   -1.9978    0.0000 O   0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    2.7343   -2.9815    0.0000 C   0  0  0
    1.6115   -3.9772    0.0000 C   0  0  0
    0.1606   -3.6178    0.0000 C   0  0  0
   -0.8791   -4.6991    0.0000 C   0  0  0
   -0.4625   -6.1401    0.0000 C   0  0  0
    0.9937   -6.4998    0.0000 C   0  0  0
    2.0333   -5.4186    0.0000 C   0  0  0
    4.2567    0.5852    0.0000 N   0  3  0
    5.3963    0.9614    0.0000 O   0  0  0
    3.3615    1.3842    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
  8 15  1
  5 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
  7 22  1
 22 23  2
 22 24  1
M  CHG  2  22   1  24  -1
M  END
> <Name>
Molecule3162

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3200

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
323.29952

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3164
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 S   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    3.9000    1.9500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  4  3  1
  4  5  1
  4  6  1
  6  7  2
  6  8  1
M  END
> <Name>
Molecule3164

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3202

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
135.18475

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3168
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  8 10  1
 10 11  2
 10 12  1
M  END
> <Name>
Molecule3168

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3206

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
166.13084

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3173
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    7.5395   -1.3388    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
  7 13  1
 13 14  2
 10 15  1
M  END
> <Name>
Molecule3173

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3211

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
249.0939

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3175
  MOLSOFT 08121118112D

 25 26  0  0  0  0  0  0  0  0999 V2000
    7.2450   -6.3255    0.0000 C   0  0  0
    6.0699   -6.0824    0.0000 C   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.4530   -2.0330    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.1812    2.6271    0.0000 C   0  0  0
    1.3808    3.5211    0.0000 O   0  0  0
    3.6500    2.9355    0.0000 C   0  0  0
    4.1182    4.3614    0.0000 C   0  0  0
    5.5870    4.6698    0.0000 C   0  0  0
    5.9614    5.8100    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
   -3.6187   -1.4919    0.0000 N   0  3  0
   -3.6251   -2.6919    0.0000 O   0  0  0
   -4.6549   -0.8867    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  1
 14 15  1
 15 16  1
 10 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
  8 22  1
 17 22  1
 20 23  1
 23 24  2
 23 25  1
M  CHG  2  23   1  25  -1
M  END
> <Name>
Molecule3175

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3213

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
363.43134

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3177
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.8218   -2.1229    0.0000 N   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    1.1385   -3.3418    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 N   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 N   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
   -2.6408    0.8580    0.0000 C   0  0  3
   -3.7580   -0.1251    0.0000 O   0  0  0
   -5.0368    0.6589    0.0000 C   0  0  3
   -6.4199    0.0830    0.0000 C   0  0  0
   -6.5751   -1.1069    0.0000 O   0  0  0
   -4.6863    2.1174    0.0000 C   0  0  3
   -5.4654    3.0300    0.0000 O   0  0  0
   -3.1909    2.2347    0.0000 C   0  0  3
   -2.5573    3.2538    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  4  8  2
  9  7  1
  9 10  1
 11 10  1
 11 12  1
 12 13  1
 11 14  1
 14 15  1
 14 16  1
  9 16  1
 16 17  1
M  END
> <Name>
Molecule3177

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3215

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
244.20468

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3179
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -2.3272    3.6028    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 N   0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 N   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  3 12  1
  7 12  1
M  END
> <Name>
Molecule3179

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3217

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
161.16068

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3182
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    4.2658    2.6118    0.0000 O   0  5  0
    3.0909    2.8560    0.0000 N   0  3  0
    2.7153    3.9957    0.0000 O   0  0  0
    2.0921    1.7360    0.0000 C   0  0  0
    0.6232    2.0476    0.0000 C   0  0  0
   -0.3338    0.9348    0.0000 C   0  0  0
   -1.8473    0.9348    0.0000 C   0  0  0
   -2.8710    2.0476    0.0000 C   0  0  0
   -4.3400    1.7360    0.0000 C   0  0  0
   -4.8073    0.2671    0.0000 C   0  0  0
   -3.7613   -0.8235    0.0000 C   0  0  0
   -2.2924   -0.4674    0.0000 C   0  0  0
   -1.0683   -1.3576    0.0000 S   0  0  0
    0.0890   -0.4674    0.0000 C   0  0  0
    1.5802   -0.7790    0.0000 C   0  0  0
    2.0921   -2.2256    0.0000 C   0  0  0
    3.5610   -2.5149    0.0000 C   0  0  0
    4.5403   -1.4244    0.0000 C   0  0  0
    4.0729    0.0000    0.0000 C   0  0  0
    2.5595    0.2893    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  1
  6 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  4 20  1
 15 20  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3182

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3220

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
279.31316

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3183
  MOLSOFT 08121118112D

 24 28  0  0  0  0  0  0  0  0999 V2000
    4.9395   -1.3433    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
   -1.2990   -5.2500    0.0000 C   0  0  3
   -2.3382   -5.8500    0.0000 O   0  0  0
    0.0000   -6.0000    0.0000 C   0  0  3
    0.0000   -7.2000    0.0000 O   0  0  0
    1.2991   -5.2500    0.0000 C   0  0  3
    2.5927   -4.5000    0.0000 O   0  0  0
    1.2991   -3.7500    0.0000 C   0  0  3
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 16 15  1
 16 17  1
 16 18  1
 18 19  1
 18 20  1
 20 21  1
 22 21  1
 20 22  1
 22 23  1
 15 23  1
 23 24  2
  4 24  1
 12 24  1
M  END
> <Name>
Molecule3183

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3221

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
320.38169

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3186
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.3028   -4.5970    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.3299   -5.2503    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.4530   -2.0330    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -3.3560    1.3452    0.0000 Cl  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
 15 16  1
  7 16  2
 10 16  1
M  END
> <Name>
Molecule3186

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3224

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
254.73584

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3192
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.4530   -2.0330    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.0330   -4.0684    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -0.9991    2.7132    0.0000 Cl  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.3560   -1.3452    0.0000 Cl  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
  9 11  2
 11 12  1
 12 13  1
 12 14  2
 14 15  1
  5 15  2
  8 15  1
M  END
> <Name>
Molecule3192

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3230

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
261.12774

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3193
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    1.3731    2.5365    0.0000 O   0  0  0
    2.4200    1.9500    0.0000 C   0  0  0
    3.7200    2.7000    0.0000 C   0  0  0
    5.0100    1.9500    0.0000 C   0  0  0
    5.0100    0.4400    0.0000 C   0  0  0
    3.7000   -0.2700    0.0000 C   0  0  0
    3.7000   -1.6800    0.0000 C   0  0  0
    2.4600   -2.3800    0.0000 C   0  0  0
    1.2300   -1.6800    0.0000 C   0  0  0
    0.0000   -2.3800    0.0000 N   0  0  0
   -1.2300   -1.6800    0.0000 C   0  0  0
   -2.4600   -2.3800    0.0000 C   0  0  0
   -3.7000   -1.6800    0.0000 C   0  0  0
   -3.7000   -0.2700    0.0000 C   0  0  0
   -5.0400    0.4600    0.0000 C   0  0  0
   -5.0100    1.9700    0.0000 C   0  0  0
   -3.7200    2.7000    0.0000 C   0  0  0
   -2.4200    1.9300    0.0000 C   0  0  0
   -2.4600    0.4200    0.0000 C   0  0  0
   -1.2300   -0.2700    0.0000 C   0  0  0
    1.2300   -0.2700    0.0000 C   0  0  0
    2.4600    0.4200    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 14 19  1
 19 20  2
 11 20  1
 20 21  1
  9 21  1
 21 22  2
  2 22  1
  6 22  1
M  END
> <Name>
Molecule3193

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3231

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
283.32331

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3195
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
M  END
> <Name>
Molecule3195

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3233

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
118.17415

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3197
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.4393    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  8  9  2
  9 10  1
 10 11  2
M  END
> <Name>
Molecule3197

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3235

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
156.22214

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3201
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -0.8607   -0.2041    0.0000 C   0  0  0
   -1.9045    0.3879    0.0000 C   0  0  0
   -3.0160   -0.0642    0.0000 C   0  0  0
   -1.8868   -1.3225    0.0000 C   0  0  3
   -3.3152   -0.4761    0.0000 C   0  0  0
   -3.3152    1.1638    0.0000 C   0  0  0
   -1.8868    1.9750    0.0000 C   0  0  3
   -1.8868    3.1750    0.0000 C   0  0  0
   -0.4408    1.1638    0.0000 C   0  0  0
    0.5952    1.7693    0.0000 O   0  0  0
   -0.4408   -0.4761    0.0000 C   0  0  0
  1  2  1
  2  3  1
  4  2  1
  4  5  1
  5  6  1
  7  6  1
  7  2  1
  7  8  1
  7  9  1
  9 10  2
  9 11  1
  4 11  1
M  END
> <Name>
Molecule3201

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3239

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.23344

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3204
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.9174    4.0966    0.0000 C   0  0  0
    4.9307    5.2965    0.0000 C   0  0  0
    5.9766    5.8847    0.0000 C   0  0  0
    3.6398    6.0620    0.0000 C   0  0  3
    2.6076    6.6741    0.0000 O   0  0  0
    3.6578    7.5627    0.0000 C   0  0  3
    2.6256    8.1748    0.0000 C   0  0  0
    4.7037    8.1509    0.0000 O   0  0  0
    2.3316    5.3264    0.0000 C   0  0  0
    1.2995    5.9385    0.0000 O   0  0  0
    2.3137    3.8257    0.0000 O   0  0  0
    1.0055    3.0900    0.0000 C   0  0  0
    0.9876    1.5922    0.0000 C   0  0  3
    2.1968    0.6852    0.0000 C   0  0  0
    1.7333   -0.7256    0.0000 C   0  0  0
    0.2217   -0.7054    0.0000 N   0  0  0
   -0.9876   -1.5720    0.0000 C   0  0  0
   -2.1968   -0.7054    0.0000 C   0  0  0
   -1.7333    0.7457    0.0000 C   0  0  0
   -0.2419    0.7054    0.0000 C   0  0  3
  1  2  1
  2  3  1
  4  2  1
  4  5  1
  4  6  1
  6  7  1
  6  8  1
  4  9  1
  9 10  2
  9 11  1
 11 12  1
 13 12  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 20 19  1
 13 20  1
 20 16  1
M  END
> <Name>
Molecule3204

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3242

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
285.37918

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3207
  MOLSOFT 08121118112D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -4.6549    0.8867    0.0000 O   0  5  0
   -3.6187    1.4919    0.0000 N   0  3  0
   -3.6251    2.6919    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.1812    2.6271    0.0000 N   0  0  0
    3.6500    2.9355    0.0000 C   0  0  0
    4.4505    2.0415    0.0000 O   0  0  0
    4.1182    4.3614    0.0000 C   0  0  0
    5.5870    4.6698    0.0000 C   0  0  0
    5.9614    5.8100    0.0000 Cl  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    1.3877   -3.5218    0.0000 O   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    5.3028   -4.5970    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 12 14  1
 14 15  1
 15 16  1
 10 17  1
  7 17  1
 17 18  2
  4 18  1
  8 19  1
 19 20  2
 19 21  1
 21 22  1
 22 23  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3207

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3245

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
376.21513

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3208
  MOLSOFT 08121118112D

 29 33  0  0  0  0  0  0  0  0999 V2000
   -2.8836    0.9907    0.0000 N   0  0  0
   -2.4766   -0.1381    0.0000 C   0  0  0
   -3.4483   -1.3067    0.0000 N   0  0  0
   -2.9369   -2.7115    0.0000 C   0  0  0
   -1.4415   -2.9821    0.0000 N   0  0  0
   -0.4870   -1.8198    0.0000 C   0  0  0
   -0.9983   -0.4150    0.0000 C   0  0  0
    0.1821    0.4997    0.0000 N   0  0  0
    1.4098   -0.3146    0.0000 C   0  0  0
    1.0052   -1.7617    0.0000 N   0  0  0
    1.4740   -3.1848    0.0000 C   0  0  0
    2.9430   -3.4918    0.0000 C   0  0  0
    2.8958   -4.9911    0.0000 C   0  0  0
    4.1705   -5.7817    0.0000 C   0  0  0
    5.4925   -5.0730    0.0000 C   0  0  0
    5.5398   -3.5737    0.0000 C   0  0  0
    4.2651   -2.7832    0.0000 C   0  0  0
    0.4739   -4.3037    0.0000 C   0  0  0
    0.9427   -5.7286    0.0000 C   0  0  0
   -0.0569   -6.8470    0.0000 C   0  0  0
   -1.5252   -6.5406    0.0000 C   0  0  0
   -1.9940   -5.1157    0.0000 C   0  0  0
   -0.9945   -3.9973    0.0000 C   0  0  0
    2.4740   -2.0658    0.0000 C   0  0  0
    3.9424   -2.3722    0.0000 C   0  0  0
    4.9420   -1.2538    0.0000 C   0  0  0
    4.4732    0.1711    0.0000 C   0  0  0
    3.0048    0.4775    0.0000 C   0  0  0
    2.0052   -0.6409    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
  6 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 11 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
 11 24  1
 24 25  2
 25 26  1
 26 27  2
 27 28  1
 28 29  2
 24 29  1
M  END
> <Name>
Molecule3208

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3246

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
377.44116

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3210
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.2889    4.9699    0.0000 O   0  0  0
   -2.2935    3.7700    0.0000 C   0  0  0
   -0.9971    3.0138    0.0000 N   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.1852   -2.6281    0.0000 C   0  0  3
    3.6393   -2.9446    0.0000 O   0  0  0
    3.7662   -4.4393    0.0000 C   0  0  3
    5.0501   -5.2115    0.0000 C   0  0  0
    6.1003   -4.6309    0.0000 O   0  0  0
    2.3840   -5.0218    0.0000 C   0  0  3
    2.1111   -6.1904    0.0000 O   0  0  0
    1.4028   -3.8873    0.0000 C   0  0  3
    0.2065   -3.9814    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 11 12  1
  8 12  1
 13 12  1
 13 14  1
 15 14  1
 15 16  1
 16 17  1
 15 18  1
 18 19  1
 18 20  1
 13 20  1
 20 21  1
M  END
> <Name>
Molecule3210

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3248

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
297.26729

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3212
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    6.5000    1.9500    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    5.2000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 S   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6391   -0.6002    0.0000 F   0  0  0
    2.6000   -1.2000    0.0000 F   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    1.9500    0.0000 Cl  0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  5  7  1
  5  8  1
  8  9  1
  8 10  1
  2 11  1
 11 12  2
 11 13  1
M  END
> <Name>
Molecule3212

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3250

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
254.08238

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3214
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -3.6251    2.6919    0.0000 C   0  0  0
   -3.6187    1.4919    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    3.7889    0.0269    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  8 10  2
 10 11  1
  6 11  1
 11 12  2
  3 12  1
M  END
> <Name>
Molecule3214

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3252

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
163.17655

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3215
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.3606   -2.8684    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  3
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.0825    2.3453    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -3.3560    1.3452    0.0000 O   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    4.0896    0.0290    0.0000 C   0  0  0
    4.9234    1.2700    0.0000 C   0  0  0
    6.4199    1.1671    0.0000 C   0  0  0
    7.0791   -0.1803    0.0000 C   0  0  0
    8.2762   -0.2625    0.0000 O   0  0  0
    6.2418   -1.4248    0.0000 C   0  0  0
    4.7453   -1.3220    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  1
  9 11  2
 11 12  1
 12 13  2
  3 13  1
  7 13  1
  4 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  2
 14 20  1
M  END
> <Name>
Molecule3215

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3253

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
266.33432

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3219
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    7.7999   -1.2000    0.0000 N   0  0  0
    7.7999    0.0000    0.0000 C   0  0  3
    6.5000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 S   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Cl  0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 O   0  0  0
    9.0999    1.9500    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  6  9  1
  2 10  1
 10 11  2
 10 12  1
M  END
> <Name>
Molecule3219

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3257

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
230.11216

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3220
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    5.9752   -5.7969    0.0000 C   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 O   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.4530   -2.0330    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  3  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 S   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  7 15  1
 10 15  1
M  CHG  1   7   1
M  END
> <Name>
Molecule3220

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3258

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
222.28348

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3226
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.5017   -1.8692    0.0000 O   0  0  0
    3.1497   -0.7220    0.0000 N   0  0  0
    1.6852   -0.3846    0.0000 N   0  0  0
    1.3514    1.0778    0.0000 C   0  0  0
    0.0000    1.7286    0.0000 C   0  0  0
   -1.3515    1.0777    0.0000 C   0  0  0
   -1.6852   -0.3847    0.0000 N   0  0  0
   -0.7500   -1.5574    0.0000 C   0  0  0
    0.7500   -1.5574    0.0000 C   0  0  0
   -3.1497   -0.7220    0.0000 N   0  0  0
   -3.5017   -1.8692    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  3  9  1
  7 10  1
 10 11  2
M  END
> <Name>
Molecule3226

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3264

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
158.1585

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
4

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3227
  MOLSOFT 08121118112D

 25 30  0  0  0  0  0  0  0  0999 V2000
    2.9267    2.6850    0.0000 O   0  5  0
    4.0002    2.1487    0.0000 N   0  3  0
    5.0012    2.8105    0.0000 O   0  0  0
    4.0900    0.6500    0.0000 C   0  0  0
    5.4100    0.0000    0.0000 C   0  0  0
    5.3800   -1.6100    0.0000 C   0  0  0
    4.1300   -2.3100    0.0000 C   0  0  0
    2.8700   -1.5700    0.0000 C   0  0  0
    0.3100   -1.5700    0.0000 C   0  0  0
   -0.9400   -2.3100    0.0000 C   0  0  0
   -2.2000   -1.6100    0.0000 C   0  0  0
   -3.5000   -2.3100    0.0000 C   0  0  0
   -4.7600   -1.6500    0.0000 C   0  0  0
   -4.7600   -0.1400    0.0000 C   0  0  0
   -3.5500    0.5600    0.0000 C   0  0  0
   -3.5500    2.0400    0.0000 C   0  0  0
   -2.2400    2.7900    0.0000 C   0  0  0
   -0.9900    2.0400    0.0000 C   0  0  0
    0.2700    2.7900    0.0000 C   0  0  0
    1.5200    2.0800    0.0000 C   0  0  0
    1.5200    0.6100    0.0000 C   0  0  0
    2.8700   -0.1400    0.0000 C   0  0  0
    0.3100   -0.1000    0.0000 C   0  0  0
   -0.9900    0.6100    0.0000 C   0  0  0
   -2.2400   -0.1400    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  1
  4 22  1
  8 22  2
 21 23  2
  9 23  1
 23 24  1
 18 24  1
 24 25  2
 11 25  1
 15 25  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3227

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3265

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
321.32823

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3240
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 F   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2609    1.3502    0.0000 F   0  0  0
    0.2606    0.1503    0.0000 Cl  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 F   0  0  0
    3.6391   -0.6002    0.0000 F   0  0  0
    3.6394    0.5997    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  5  7  1
  5  8  1
M  END
> <Name>
Molecule3240

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3278

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
170.92101

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3242
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -4.6549    0.8867    0.0000 O   0  5  0
   -3.6187    1.4919    0.0000 N   0  3  0
   -3.6251    2.6919    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
  7 11  1
 11 12  1
  4 12  2
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3242

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3280

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
180.18385

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3244
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 F   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 F   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  6 11  1
 11 12  2
  2 12  1
M  END
> <Name>
Molecule3244

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3282

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
165.1395

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3245
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.6772    1.0770    0.0000 N   0  0  0
    4.0872    0.0320    0.0000 C   0  0  0
    4.6976   -1.0012    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.3560   -1.3452    0.0000 Br  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
  1  2  2  3
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
  6 12  1
 12 13  1
  4 13  1
M  END
> <Name>
Molecule3245

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3283

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
238.08391

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3247
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
    3.2968    3.7367    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0
   -1.4997    2.3811    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  0
    0.8030   -0.3650    0.0000 C   0  0  0
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  2  6  1
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  2
  5 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 10 19  1
 14 19  1
M  END
> <Name>
Molecule3247

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3285

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
246.34622

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3248
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    4.6865   -2.9478    0.0000 C   0  0  0
    3.5059   -2.7326    0.0000 O   0  0  0
    3.0000   -1.3200    0.0000 C   0  0  0
    4.0100   -0.1400    0.0000 C   0  0  0
    3.4800    1.2900    0.0000 C   0  0  0
    1.9500    1.5700    0.0000 C   0  0  0
    0.9500    0.3800    0.0000 C   0  0  0
    1.4800   -1.0500    0.0000 C   0  0  0
    0.2600   -1.9900    0.0000 O   0  0  0
   -1.0000   -1.1200    0.0000 C   0  0  3
   -1.5116   -2.2055    0.0000 C   0  0  0
   -2.4800   -0.7000    0.0000 O   0  0  0
   -2.0600    0.7600    0.0000 O   0  0  0
   -0.5600    0.3300    0.0000 C   0  0  3
   -0.4127    1.5209    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
 10  9  1
 10 11  1
 10 12  1
 12 13  1
 14 13  1
 14  7  1
 10 14  1
 14 15  1
M  END
> <Name>
Molecule3248

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3286

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
208.21058

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3253
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
    7.3999   -0.1989    0.0000 N   0  0  0
    6.3600    0.4000    0.0000 C   0  0  0
    6.3600    1.8600    0.0000 C   0  0  0
    5.0500    2.5700    0.0000 C   0  0  0
    3.8000    1.8600    0.0000 C   0  0  0
    2.5200    2.6000    0.0000 N   0  0  0
    1.2600    1.8600    0.0000 C   0  0  0
    1.2600    0.4000    0.0000 N   0  0  0
    2.5200   -0.3300    0.0000 C   0  0  0
    3.8000    0.4000    0.0000 C   0  0  0
    5.0500   -0.3600    0.0000 C   0  0  0
    0.0000   -0.3300    0.0000 C   0  0  0
    0.0041   -1.5300    0.0000 O   0  0  0
   -1.2800    0.4000    0.0000 C   0  0  0
   -2.5200   -0.3300    0.0000 C   0  0  0
   -3.7800    0.4000    0.0000 C   0  0  0
   -3.7800    1.8600    0.0000 C   0  0  0
   -2.5200    2.6000    0.0000 C   0  0  0
   -1.2800    1.8600    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
  5 10  1
 10 11  2
  2 11  1
  8 12  1
 12 13  2
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  7 19  1
 14 19  1
M  END
> <Name>
Molecule3253

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3291

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
249.26734

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3259
  MOLSOFT 08121118112D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -1.0761   -5.0822    0.0000 C   0  0  0
   -0.0372   -4.4818    0.0000 C   0  0  0
    1.0021   -5.0817    0.0000 C   0  0  0
   -0.0368   -5.6818    0.0000 C   0  0  0
   -0.0368   -2.9810    0.0000 O   0  0  0
    1.2626   -2.2300    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    2.3233   -0.1247    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988   -1.5004    0.0000 C   0  0  0
   -3.6384   -0.9011    0.0000 C   0  0  0
   -2.5984   -2.7004    0.0000 C   0  0  0
   -3.6377   -2.1009    0.0000 C   0  0  0
    0.0000    3.0008    0.0000 C   0  0  0
    1.0388    3.6015    0.0000 C   0  0  0
   -1.0394    3.6005    0.0000 C   0  0  0
   -0.0006    4.2008    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  1
  7  8  1
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 11 13  1
 13 14  2
  7 14  1
 13 15  1
 15 16  1
 15 17  1
 15 18  1
 10 19  1
 19 20  1
 19 21  1
 19 22  1
M  END
> <Name>
Molecule3259

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3297

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
308.45557

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3260
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -4.6549    0.8867    0.0000 O   0  0  0
   -3.6187    1.4919    0.0000 C   0  0  3
   -3.6267    2.9927    0.0000 C   0  0  0
   -4.6688    3.5878    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  2
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  1
  8 12  1
 12 13  2
  5 13  1
M  END
> <Name>
Molecule3260

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3298

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
178.1846

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3262
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    5.2024   -2.6932    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    6.2387   -0.8917    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    2.6060   -2.9986    0.0000 C   0  0  0
    3.6472   -3.5953    0.0000 O   0  0  0
    1.5689   -3.6022    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  5  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
M  END
> <Name>
Molecule3262

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3300

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
207.22582

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3268
  MOLSOFT 08121118112D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.8781    8.1858    0.0000 C   0  0  0
    2.9801    7.3897    0.0000 C   0  0  0
    3.2799    5.9191    0.0000 N   0  3  0
    4.4182    5.5392    0.0000 O   0  5  0
    4.4265    6.9321    0.0000 C   0  0  0
    5.5645    6.5512    0.0000 C   0  0  0
    2.1569    4.9235    0.0000 C   0  0  0
    2.4567    3.4529    0.0000 C   0  0  0
    1.3467    2.4620    0.0000 N   0  0  0
   -1.1153    2.4620    0.0000 N   0  0  0
   -1.1153    0.9890    0.0000 C   0  0  0
   -2.3568    0.2736    0.0000 C   0  0  0
   -3.6404    0.9890    0.0000 C   0  0  0
   -4.9030    0.2736    0.0000 C   0  0  0
   -4.9030   -1.1574    0.0000 C   0  0  0
   -5.9436   -1.7550    0.0000 Cl  0  0  0
   -3.6404   -1.8939    0.0000 C   0  0  0
   -2.3568   -1.1574    0.0000 C   0  0  0
   -1.1153   -1.8939    0.0000 S   0  0  0
    0.1263   -1.1574    0.0000 C   0  0  0
    1.3467   -1.8939    0.0000 C   0  0  0
    1.3288   -3.3948    0.0000 C   0  0  0
    2.3603   -4.0080    0.0000 O   0  0  0
    2.6093   -1.1574    0.0000 C   0  0  0
    2.6093    0.2736    0.0000 C   0  0  0
    1.3467    0.9890    0.0000 C   0  0  0
    0.1263    0.2736    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  1
  5  6  1
  3  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  2
 12 18  1
 18 19  1
 19 20  1
 20 21  2
 21 22  1
 22 23  1
 21 24  1
 24 25  2
 25 26  1
  9 26  1
 26 27  2
 11 27  1
 20 27  1
M  CHG  2   3   1   4  -1
M  END
> <Name>
Molecule3268

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3307

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
403.92557

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3270
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    2.6000   -1.2000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  1
  5  6  1
M  END
> <Name>
Molecule3270

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3309

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
88.15148

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3271
  MOLSOFT 08121118112D

 33 38  0  0  0  0  0  0  0  0999 V2000
  -10.5462    1.1435    0.0000 O   0  0  0
   -9.5577    1.8239    0.0000 C   0  0  3
   -8.2034    1.1790    0.0000 C   0  0  3
   -8.0809   -0.3168    0.0000 O   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -6.9678    2.0296    0.0000 O   0  0  0
   -7.0866    3.5249    0.0000 C   0  0  3
   -8.4410    4.1697    0.0000 C   0  0  3
   -8.5360    5.3659    0.0000 O   0  0  0
   -9.6765    3.3192    0.0000 C   0  0  3
  -10.7600    3.8350    0.0000 O   0  0  0
   -5.8486    4.3733    0.0000 C   0  0  0
   -4.7659    3.8560    0.0000 O   0  0  0
   -5.9415    5.5697    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
  8 21  1
 21 22  2
  5 22  1
 20 23  1
 10 23  1
 23 24  2
 13 24  1
 17 24  1
  3 25  1
 26 25  1
 26 27  1
 27 28  1
 27 29  1
  2 29  1
 29 30  1
 26 31  1
 31 32  2
 31 33  1
M  END
> <Name>
Molecule3271

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3310

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
444.43279

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3272
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3238   -0.1256    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 S   0  0  0
    1.2709   -1.9497    0.0000 O   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 O   0  0  0
  1  2  2
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  2  8  1
M  END
> <Name>
Molecule3272

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3311

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
136.16951

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3273
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.1809   -1.0256    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  3
    1.7138    1.2033    0.0000 N   0  0  0
    2.0825    2.3453    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.1796   -2.6273    0.0000 N   0  0  0
    1.1782   -3.7452    0.0000 C   0  0  0
    1.6425   -5.1716    0.0000 C   0  0  0
    0.6394   -6.2869    0.0000 C   0  0  0
   -0.8280   -5.9758    0.0000 C   0  0  0
   -1.2923   -4.5495    0.0000 C   0  0  0
   -0.2893   -3.4342    0.0000 C   0  0  0
    3.3043    1.3227    0.0000 C   0  0  0
    4.8039    1.3557    0.0000 C   0  0  0
    5.5251    2.6709    0.0000 C   0  0  0
    4.7467    3.9532    0.0000 C   0  0  0
    3.2471    3.9201    0.0000 C   0  0  0
    2.5259    2.6049    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
  2 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
  2 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 19 24  1
M  END
> <Name>
Molecule3273

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3312

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
314.38042

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3278
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    2.8509   -5.8560    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  1
 13 15  2
  8 15  1
M  END
> <Name>
Molecule3278

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3317

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
211.25758

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3279
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  5  0
    2.6003   -1.4977    0.0000 N   0  3  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  1
  9 11  2
  4 11  1
 11 12  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3279

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3318

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.44458

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3280
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 Cl  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
    1.5548   -3.6021    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  7  9  2
  9 10  1
  9 11  1
 11 12  1
 11 13  2
  4 13  1
 13 14  1
  2 15  1
M  END
> <Name>
Molecule3280

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3319

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
345.26454

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3282
  MOLSOFT 08121118112D

 21 26  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  0
   -3.8971    5.2500    0.0000 C   0  0  0
   -2.5981    6.0000    0.0000 C   0  0  0
   -2.5981    7.5000    0.0000 C   0  0  0
   -1.2991    8.2500    0.0000 C   0  0  0
    0.0000    7.5000    0.0000 C   0  0  0
    0.0000    6.0000    0.0000 C   0  0  0
    1.2990    5.2500    0.0000 C   0  0  0
    1.2990    3.7500    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -1.2991    5.2500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -1.2963   -2.2453    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  3 16  1
 16 17  1
  6 17  1
 17 18  2
  9 18  1
 13 18  1
 19  4  1
 19 20  1
 21 20  1
 21  1  1
 19 21  1
M  END
> <Name>
Molecule3282

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3321

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
270.32455

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3284
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  2  7  1
  5  8  1
  8  9  2
M  END
> <Name>
Molecule3284

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3323

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
148.59075

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3287
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.2387   -0.8917    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.3471   -5.8487    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  1
 15 16  1
M  END
> <Name>
Molecule3287

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3326

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
222.23716

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3295
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.0037    2.7002    0.0000 N   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 Br  0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
  2 16  1
 10 16  1
M  END
> <Name>
Molecule3295

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3334

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
273.12795

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3296
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -5.4835   -3.7919    0.0000 C   0  0  0
   -5.4808   -2.5919    0.0000 O   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    2.0413    2.9885    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    4.5625    0.3285    0.0000 C   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    3.3371    1.3372    0.0000 O   0  0  0
    4.5984    3.2544    0.0000 C   0  0  0
    5.6339    3.8610    0.0000 C   0  0  0
    0.8030   -0.3650    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  7  6  1
  7  8  1
  8  9  1
 10  9  1
 10 11  1
 10 12  1
 12 13  1
 13 14  1
 15 14  1
 10 15  1
 15 16  1
 15 17  1
 17 18  3
 12 19  1
  7 19  1
 19 20  1
 20 21  1
 21 22  1
  6 22  1
 22 23  2
  3 23  1
M  END
> <Name>
Molecule3296

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3335

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
310.42993

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3303
  MOLSOFT 08121118112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.6393    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
M  END
> <Name>
Molecule3303

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3342

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
200.36082

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3304
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -2.3272    3.6028    0.0000 N   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 N   0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 N   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  3 12  1
  7 12  1
M  END
> <Name>
Molecule3304

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3343

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
161.16398

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3306
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.7393    0.1503    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
M  END
> <Name>
Molecule3306

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3345

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
176.72674

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3309
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
   -2.5987    1.5004    0.0000 N   0  0  0
   -2.7390    2.9810    0.0000 C   0  0  0
   -1.8437    3.7801    0.0000 O   0  0  0
   -4.2067    3.2905    0.0000 C   0  0  0
   -4.9546    1.9903    0.0000 C   0  0  0
   -3.9492    0.8772    0.0000 C   0  0  0
   -4.1898   -0.2984    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  5  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  1
 13 14  1
  9 14  1
 14 15  2
M  END
> <Name>
Molecule3309

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3348

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
244.07408

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3316
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
M  END
> <Name>
Molecule3316

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3355

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
120.14698

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3318
  MOLSOFT 08121118112D

 26 31  0  0  0  0  0  0  0  0999 V2000
   -1.7865   -4.8297    0.0000 O   0  0  0
   -1.7600   -3.6300    0.0000 C   0  0  0
   -3.2400   -2.9200    0.0000 C   0  0  0
   -3.2400   -1.4100    0.0000 C   0  0  0
   -1.7300   -0.7300    0.0000 C   0  0  0
   -0.3300   -1.3700    0.0000 C   0  0  0
    0.9400   -0.7900    0.0000 C   0  0  3
    2.3100   -1.4300    0.0000 C   0  0  3
    4.0100   -2.2100    0.0000 O   0  0  0
    2.3100   -3.0500    0.0000 C   0  0  3
    1.0300   -3.7900    0.0000 C   0  0  0
    1.0354   -4.9900    0.0000 O   0  0  0
   -0.3300   -3.0200    0.0000 C   0  0  0
    0.9300    0.8100    0.0000 C   0  0  3
    1.9705    0.2122    0.0000 O   0  0  0
    2.2700    1.5800    0.0000 C   0  0  0
    2.2700    3.1200    0.0000 C   0  0  0
    0.9300    3.9000    0.0000 C   0  0  0
    0.9294    5.1000    0.0000 O   0  0  0
   -0.3900    3.1300    0.0000 C   0  0  0
   -1.7300    3.9000    0.0000 C   0  0  0
   -1.7319    5.1000    0.0000 O   0  0  0
   -3.0600    3.1300    0.0000 C   0  0  0
   -3.0600    1.5800    0.0000 C   0  0  0
   -1.7300    0.8100    0.0000 C   0  0  0
   -0.3900    1.5800    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  7  6  1
  7  8  1
  8  9  1
 10  9  1
  8 10  1
 10 11  1
 11 12  2
 11 13  1
  2 13  1
  6 13  2
  7 14  1
 14 15  1
 14 16  1
 16 17  1
 17 18  1
 18 19  2
 18 20  1
 20 21  2
 21 22  1
 21 23  1
 23 24  2
 24 25  1
  5 25  1
 25 26  2
 14 26  1
 20 26  1
M  END
> <Name>
Molecule3318

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3357

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
350.32156

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3320
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6384   -0.9011    0.0000 C   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    2.5984   -2.7004    0.0000 C   0  0  0
    3.6377   -2.1009    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -6.5018    3.7420    0.0000 N   0  0  0
   -7.5392    3.1388    0.0000 O   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  8 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 14 17  1
 17 18  2
 11 18  1
M  END
> <Name>
Molecule3320

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3359

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
241.32816

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3323
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 N   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 10 12  1
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule3323

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3362

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
166.13414

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3325
  MOLSOFT 08121118112D

 33 35  0  0  0  0  0  0  0  0999 V2000
   12.9690   -1.8585    0.0000 C   0  0  0
   11.7728   -1.9540    0.0000 O   0  0  0
   10.9205   -0.7187    0.0000 C   0  0  0
    9.4244   -0.8382    0.0000 C   0  0  0
    8.5721    0.3971    0.0000 N   0  0  0
    9.2190    1.7514    0.0000 C   0  0  0
   10.7152    1.8692    0.0000 C   0  0  0
   11.3621    3.2235    0.0000 O   0  0  0
   12.5584    3.3177    0.0000 C   0  0  0
    7.0761    0.2776    0.0000 C   0  0  0
    6.4347   -1.0784    0.0000 C   0  0  0
    4.9397   -1.2009    0.0000 C   0  0  0
    4.2991   -2.5581    0.0000 N   0  0  0
    5.1534   -3.7921    0.0000 C   0  0  0
    4.6412   -4.8773    0.0000 O   0  0  0
    6.3493   -3.6934    0.0000 C   0  0  0
    4.0896    0.0290    0.0000 C   0  0  0
    4.7275    1.3885    0.0000 C   0  0  0
    6.2225    1.5111    0.0000 C   0  0  0
    6.8614    2.8691    0.0000 O   0  0  0
    6.1771    3.8549    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -0.9991    2.7132    0.0000 Br  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.3560   -1.3452    0.0000 N   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
   -0.9991   -2.7132    0.0000 Cl  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  5 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 14 16  1
 12 17  2
 17 18  1
 18 19  2
 10 19  1
 19 20  1
 20 21  1
 17 22  1
 22 23  1
 23 24  2
 24 25  1
 25 26  1
 25 27  2
 27 28  1
 28 29  1
 28 30  2
 30 31  1
 30 32  1
 24 32  1
 32 33  2
 22 33  1
M  END
> <Name>
Molecule3325

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3364

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
541.82593

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3328
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0031   -3.0008    0.0000 C   0  0  0
    1.3039   -3.7494    0.0000 C   0  0  0
    1.3092   -5.2494    0.0000 C   0  0  0
    0.2721   -5.8530    0.0000 O   0  0  0
    2.6108   -5.9949    0.0000 C   0  0  0
    2.6150   -7.1949    0.0000 Cl  0  0  0
    3.9073   -5.2404    0.0000 C   0  0  0
    3.9021   -3.7404    0.0000 C   0  0  0
    4.9392   -3.1368    0.0000 Cl  0  0  0
    2.6004   -2.9949    0.0000 C   0  0  0
    2.5963   -1.7949    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  1
  8 10  2
  2 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  1
 15 17  2
 17 18  1
 18 19  1
 18 20  2
 12 20  1
 20 21  1
M  END
> <Name>
Molecule3328

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3367

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
406.90354

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3332
  MOLSOFT 08121118112D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  3
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.8983   -0.7549    0.0000 C   0  0  0
    4.9386   -0.1567    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Br  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  3
    5.1894   -6.0109    0.0000 C   0  0  3
    6.4905   -5.2627    0.0000 C   0  0  0
    7.5307   -4.6646    0.0000 N   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    6.4837   -8.2663    0.0000 C   0  0  0
    6.4785   -9.7663    0.0000 C   0  0  0
    5.1769  -10.5118    0.0000 C   0  0  0
    5.1727  -11.7118    0.0000 Br  0  0  0
    3.8804   -9.7573    0.0000 C   0  0  0
    3.8856   -8.2573    0.0000 C   0  0  0
    2.5902   -6.0059    0.0000 C   0  0  0
    2.5854   -7.5060    0.0000 C   0  0  0
    1.2841   -8.2520    0.0000 C   0  0  0
   -0.0126   -7.4979    0.0000 C   0  0  0
   -0.0080   -5.9979    0.0000 C   0  0  0
    1.2934   -5.2520    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  3
  4  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
  7 13  1
  2 14  1
 14 15  1
 15 16  1
 16 17  3
 15 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 21 23  1
 23 24  2
 18 24  1
 14 25  1
 25 26  2
 26 27  1
 27 28  2
 28 29  1
 29 30  2
 25 30  1
M  END
> <Name>
Molecule3332

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3371

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
520.2584

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3335
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.5690   -4.8871    0.0000 C   0  0  0
    1.1900   -3.7485    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.4530   -2.0330    0.0000 O   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0
    6.0699   -6.0824    0.0000 C   0  0  0
    7.2450   -6.3255    0.0000 Cl  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  1
  3 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 10 18  2
 13 18  1
M  END
> <Name>
Molecule3335

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3374

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
282.789

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3336
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 S   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
M  END
> <Name>
Molecule3336

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3375

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
153.24464

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3338
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
    5.2000   -1.2000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
M  END
> <Name>
Molecule3338

> <AcidHalide_Count>
1

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3377

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
142.96866

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3339
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    5.3028   -4.5970    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.3299   -5.2503    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.4530   -2.0330    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
  7 15  2
 10 15  1
M  END
> <Name>
Molecule3339

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3378

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
220.29078

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3340
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    5.2024   -2.6932    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    6.2387   -0.8917    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule3340

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3379

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
195.17206

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3341
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    4.9336   -3.1588    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
M  END
> <Name>
Molecule3341

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3380

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
149.19304

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
1

$$$$
Molecule3342
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -0.1779   -3.7398    0.0000 C   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.7191   -4.5887    0.0000 O   0  0  0
    1.6281   -2.2462    0.0000 N   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 N   0  0  0
    0.0000    1.2760    0.0000 N   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 S   0  0  0
   -2.6408    0.8580    0.0000 C   0  0  0
   -3.1909    2.2347    0.0000 O   0  0  0
   -4.6863    2.1174    0.0000 C   0  0  0
   -5.0368    0.6589    0.0000 C   0  0  0
   -3.7580   -0.1251    0.0000 C   0  0  0
   -5.6614    3.2549    0.0000 N   0  3  0
   -6.8410    3.0348    0.0000 O   0  0  0
   -5.2626    4.3866    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  5  9  1
  8 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 10 14  2
 12 15  1
 15 16  2
 15 17  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule3342

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3381

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
254.22264

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3343
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
    5.2880    0.5026    0.0000 O   0  0  0
    5.3021   -0.6973    0.0000 C   0  0  0
    4.0197   -1.4569    0.0000 C   0  0  3
    3.2676   -2.7548    0.0000 O   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  3
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
    6.6108   -1.4320    0.0000 C   0  0  0
    7.9025   -0.6694    0.0000 C   0  0  0
    9.2088   -1.4066    0.0000 C   0  0  0
    9.2235   -2.9065    0.0000 C   0  0  0
    7.9319   -3.6692    0.0000 C   0  0  0
    6.6256   -2.9320    0.0000 C   0  0  0
  1  2  2
  3  2  1
  3  4  1
  5  4  1
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  9 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
  2 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
M  END
> <Name>
Molecule3343

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3382

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
300.35054

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3345
  MOLSOFT 08121118112D

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   16.8999    1.9500    0.0000 O   0  0  0
   18.1999    0.0000    0.0000 N   0  0  0
   19.4998    0.7500    0.0000 N   0  3  0
   18.4607    1.3502    0.0000 C   0  0  0
   19.4998    1.9500    0.0000 C   0  0  0
   20.7998    0.0000    0.0000 C   0  0  0
   22.0998    0.7500    0.0000 C   0  0  3
   22.0998    1.9500    0.0000 C   0  0  0
   23.1393    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 14 16  1
 16 17  1
 17 18  1
 17 19  1
 17 20  1
 21 20  1
 21 22  1
 21 23  1
M  CHG  1  17   1
M  END
> <Name>
Molecule3345

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3384

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
329.54104

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3347
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  3
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
  2 11  1
 11 12  2
 11 13  1
M  END
> <Name>
Molecule3347

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3386

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
181.18854

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3350
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.8509   -5.8560    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    4.9292   -5.8600    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
M  END
> <Name>
Molecule3350

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3389

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
193.19924

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3351
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
   -3.0862    0.5814    0.0000 O   0  0  0
   -1.9263    0.8890    0.0000 C   0  0  0
   -1.3605    2.3034    0.0000 C   0  0  0
   -1.9802    3.6640    0.0000 C   0  0  0
   -1.1180    4.9167    0.0000 C   0  0  0
    0.3637    4.7955    0.0000 C   0  0  0
    0.9968    3.3945    0.0000 C   0  0  0
    0.1347    2.1822    0.0000 C   0  0  0
    0.4715    0.7005    0.0000 C   0  0  0
    1.7646    0.0000    0.0000 C   0  0  0
    1.7646   -1.5491    0.0000 C   0  0  0
    0.4715   -2.3034    0.0000 C   0  0  0
    0.4715   -3.7987    0.0000 C   0  0  0
   -0.8082   -4.5530    0.0000 C   0  0  0
   -2.1014   -3.7987    0.0000 C   0  0  0
   -3.3945   -4.5530    0.0000 C   0  0  0
   -4.7012   -3.7987    0.0000 C   0  0  0
   -4.7012   -2.3034    0.0000 C   0  0  0
   -3.3945   -1.5356    0.0000 C   0  0  0
   -2.1014   -2.3034    0.0000 C   0  0  0
   -0.8082   -1.5356    0.0000 C   0  0  0
   -0.8082    0.0000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
 20 21  1
 12 21  1
 21 22  2
  2 22  1
  9 22  1
M  END
> <Name>
Molecule3351

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3390

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
280.31937

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3353
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  1
 10 11  2
 10 12  1
  9 13  1
  4 13  1
 13 14  2
M  END
> <Name>
Molecule3353

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3392

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
199.16406

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3355
  MOLSOFT 08121118112D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    5.1972   -1.5121    0.0000 C   0  0  0
    6.2387   -0.9161    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -6.4994   -0.7576    0.0000 C   0  0  0
   -6.4994   -1.9576    0.0000 N   0  0  0
   -9.0998    3.7409    0.0000 N   0  3  0
  -10.1382    3.1394    0.0000 O   0  0  0
   -9.1020    4.9409    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  4  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 11 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
 21 22  1
 22 23  3
 19 24  1
 24 25  2
 24 26  1
M  CHG  2  24   1  26  -1
M  END
> <Name>
Molecule3355

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3394

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
355.34797

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3358
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2995    2.9981    0.0000 N   0  3  0
    2.3396    3.5967    0.0000 O   0  0  0
    0.2613    3.5999    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
 10 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule3358

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3397

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.19466

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3359
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 S   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 S   0  0  0
    5.2000   -1.2000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
M  END
> <Name>
Molecule3359

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3398

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
150.22584

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3363
  MOLSOFT 08121118112D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -9.0967    3.7462    0.0000 N   0  0  0
   -9.0947    5.2471    0.0000 C   0  0  0
  -10.1327    5.8492    0.0000 C   0  0  0
  -10.3993    3.0007    0.0000 C   0  0  0
  -11.4367    3.6040    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  9 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 17 20  1
 20 21  1
 21 22  1
 20 23  1
 23 24  1
M  END
> <Name>
Molecule3363

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3402

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
326.43593

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3364
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.9752   -5.7969    0.0000 C   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.4530   -2.0330    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -3.3560    1.3452    0.0000 Cl  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
 15 16  1
  7 16  2
 10 16  1
M  END
> <Name>
Molecule3364

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3403

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
254.73584

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3367
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -6.2352    0.9050    0.0000 O   0  0  0
   -5.1950    1.5032    0.0000 C   0  0  0
   -5.1933    2.7032    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 11 17  1
 17 18  1
 18 19  2
 18 20  1
  8 20  1
 20 21  2
  4 21  1
M  END
> <Name>
Molecule3367

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3406

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
284.22041

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3369
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -1.5627    3.6028    0.0000 O   0  5  0
   -2.6009    3.0010    0.0000 N   0  3  0
   -3.6410    3.5995    0.0000 O   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
    2.6098    3.0009    0.0000 N   0  3  0
    3.6534    3.5933    0.0000 O   0  0  0
    1.5752    3.6089    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  2
  4 17  1
  8 17  1
 14 18  1
 18 19  2
 18 20  1
M  CHG  4   1  -1   2   1  18   1  20  -1
M  END
> <Name>
Molecule3369

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3408

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.20044

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule3371
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Cl  0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  1
M  END
> <Name>
Molecule3371

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3410

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
114.95856

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3372
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.5981    1.5000    0.0000 C   0  0  3
    3.8917    2.2500    0.0000 N   0  0  0
    2.5981    3.0000    0.0000 C   0  0  3
    1.2990    3.7500    0.0000 C   0  0  0
    1.2990    5.2500    0.0000 C   0  0  0
    0.0000    6.0000    0.0000 C   0  0  0
   -1.2991    5.2500    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  5  4  1
  5  6  1
  7  6  1
  5  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
  4 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  3 21  1
 16 21  1
M  END
> <Name>
Molecule3372

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3411

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
271.35568

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3379
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2609    1.3502    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Br  0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 Br  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
  5  2  1
  5  6  1
  5  7  1
  7  8  1
M  END
> <Name>
Molecule3379

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3418

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
264.38596

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3384
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 F   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 F   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -3.9034    4.9484    0.0000 F   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -6.2395    3.5946    0.0000 N   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -6.2352    0.8946    0.0000 F   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
  6 10  1
 10 11  2
 11 12  1
 12 13  1
 12 14  2
 14 15  1
 14 16  1
 16 17  1
 16 18  2
 10 18  1
M  END
> <Name>
Molecule3384

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3423

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
256.19893

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3392
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -6.5019    3.8721    0.0000 C   0  0  0
   -6.8378    2.7201    0.0000 C   0  0  0
   -8.0036    2.4354    0.0000 O   0  0  0
   -5.7998    1.6362    0.0000 O   0  0  0
   -4.3418    1.9923    0.0000 C   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  6 19  1
 19 20  1
  9 20  1
 20 21  2
 12 21  1
 16 21  1
M  END
> <Name>
Molecule3392

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3431

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
274.31325

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3393
  MOLSOFT 08121118112D

 15 18  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -1.2991    5.2500    0.0000 C   0  0  0
    0.0000    6.0000    0.0000 C   0  0  0
    1.2990    5.2500    0.0000 C   0  0  0
    1.2990    3.7500    0.0000 N   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -1.2963   -2.2453    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  3 12  1
  7 12  1
 13  4  1
 13 14  1
 15 14  1
 15  1  1
 13 15  1
M  END
> <Name>
Molecule3393

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3432

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.23253

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3394
  MOLSOFT 08121118112D

  2  1  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
  1  2  3
M  END
> <Name>
Molecule3394

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3433

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
27.02534

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3395
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -3.0008    0.0000 C   0  0  0
   -1.0388   -3.6015    0.0000 C   0  0  0
    1.0394   -3.6005    0.0000 C   0  0  0
    0.0006   -4.2008    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
    2.5972    1.5031    0.0000 N   0  3  0
    2.5955    2.7031    0.0000 O   0  0  0
    3.6375    0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  2
  3  9  1
  9 10  1
 10 11  1
 10 12  1
 10 13  1
  7 14  1
 14 15  2
 14 16  1
  4 17  1
 17 18  2
 17 19  1
M  CHG  4  14   1  16  -1  17   1  19  -1
M  END
> <Name>
Molecule3395

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3434

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.26584

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule3396
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -6.2352    0.9050    0.0000 O   0  5  0
   -5.1950    1.5032    0.0000 N   0  3  0
   -5.1933    2.7032    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -4.9360   -1.3500    0.0000 Cl  0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 Cl  0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 Cl  0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    4.9360   -1.3500    0.0000 Cl  0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -2.5978    2.7002    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  7  9  2
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  1
 14 16  2
 16 17  1
 17 18  2
 11 18  1
 18 19  1
 19 20  1
  9 20  1
 20 21  2
  4 21  1
 21 22  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3396

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3436

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
401.41357

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3397
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Br  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 O   0  0  0
   -2.5951    3.0039    0.0000 C   0  0  0
   -1.2935    3.7495    0.0000 C   0  0  0
   -1.2883    5.2495    0.0000 C   0  0  0
   -0.2470    5.8459    0.0000 Br  0  0  0
   -2.5848    6.0040    0.0000 C   0  0  0
   -2.5806    7.2040    0.0000 Br  0  0  0
   -3.8864    5.2585    0.0000 C   0  0  0
   -3.8915    3.7585    0.0000 C   0  0  0
   -4.9329    3.1621    0.0000 Br  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Br  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
  9 11  2
 11 12  1
 11 13  1
 13 14  2
  7 14  1
 14 15  1
  5 16  1
 16 17  1
 16 18  2
  2 18  1
M  END
> <Name>
Molecule3397

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3437

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
564.6875

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3405
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -1.1116   -4.7970    0.0000 C   0  0  0
   -0.6545   -3.6875    0.0000 O   0  0  0
   -1.5696   -2.4979    0.0000 C   0  0  0
   -1.0000   -1.1200    0.0000 C   0  0  3
   -2.4800   -0.7000    0.0000 O   0  0  0
   -2.0600    0.7600    0.0000 O   0  0  0
   -0.5600    0.3300    0.0000 C   0  0  3
   -0.4127    1.5209    0.0000 C   0  0  0
    0.9500    0.3800    0.0000 C   0  0  0
    1.9500    1.5700    0.0000 C   0  0  0
    3.4800    1.2900    0.0000 C   0  0  0
    4.0100   -0.1400    0.0000 C   0  0  0
    3.0000   -1.3200    0.0000 C   0  0  0
    1.4800   -1.0500    0.0000 C   0  0  0
    0.2600   -1.9900    0.0000 O   0  0  0
  1  2  1
  2  3  1
  4  3  1
  4  5  1
  5  6  1
  7  6  1
  4  7  1
  7  8  1
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
  4 15  1
M  END
> <Name>
Molecule3405

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3445

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
208.21058

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3406
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -2.2488   -8.6111    0.0000 Br  0  0  0
   -1.3110   -7.8624    0.0000 C   0  0  0
    0.0856   -8.4098    0.0000 C   0  0  0
    1.2579   -7.4740    0.0000 C   0  0  0
    1.0337   -5.9908    0.0000 C   0  0  0
    2.2047   -5.0521    0.0000 C   0  0  0
    1.9800   -3.5800    0.0000 N   0  0  0
    2.5400   -2.1300    0.0000 C   0  0  3
    1.0100   -2.3700    0.0000 C   0  0  3
    0.0900   -1.1500    0.0000 C   0  0  0
   -1.4500   -1.4000    0.0000 C   0  0  0
   -2.4300   -0.2100    0.0000 C   0  0  0
   -1.8700    1.2000    0.0000 C   0  0  0
   -0.3200    1.4400    0.0000 C   0  0  0
    0.5700    0.2700    0.0000 C   0  0  0
    2.1200    0.5100    0.0000 C   0  0  0
    2.6800    1.9200    0.0000 C   0  0  0
    4.2100    2.1600    0.0000 C   0  0  0
    5.1800    0.9500    0.0000 C   0  0  0
    4.6300   -0.4300    0.0000 C   0  0  0
    3.1000   -0.6700    0.0000 C   0  0  0
   -0.3630   -5.4435    0.0000 C   0  0  0
   -1.5353   -6.3793    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  8  7  1
  8  9  1
  9  7  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  8 21  1
 16 21  1
  5 22  1
 22 23  2
  2 23  1
M  END
> <Name>
Molecule3406

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3446

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
362.26244

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3409
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.0907   -2.3426    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
   -3.6187   -1.4919    0.0000 N   0  3  0
   -3.6251   -2.6919    0.0000 O   0  0  0
   -4.6549   -0.8867    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  2 10  2
  5 10  1
  8 11  1
 11 12  2
 11 13  1
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule3409

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3450

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
195.1985

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3410
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    5.3295   -0.7115    0.0000 C   0  0  0
    4.2904   -0.1114    0.0000 C   0  0  0
    2.9901   -0.8608    0.0000 C   0  0  0
    1.6900   -0.1100    0.0000 C   0  0  0
    1.6900    1.3200    0.0000 C   0  0  0
    0.4300    2.0400    0.0000 C   0  0  0
    0.4279    3.2400    0.0000 O   0  0  0
   -0.8200    1.3200    0.0000 C   0  0  3
   -2.0900    2.0400    0.0000 C   0  0  0
   -3.3400    1.3200    0.0000 C   0  0  3
   -3.3400   -0.1100    0.0000 C   0  0  0
   -4.3672    0.5104    0.0000 C   0  0  0
   -3.3080   -1.3096    0.0000 C   0  0  0
   -2.0900   -0.8200    0.0000 O   0  0  0
   -0.8200   -0.1100    0.0000 C   0  0  3
   -0.8241   -1.3100    0.0000 O   0  0  0
    0.4300   -0.8200    0.0000 C   0  0  0
    0.4280   -2.0200    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  8  6  1
  8  9  1
 10  9  1
  8 10  1
 10 11  1
 11 12  1
 11 13  1
 11 14  1
 15 14  1
  8 15  1
 15 16  1
 15 17  1
  4 17  1
 17 18  2
M  END
> <Name>
Molecule3410

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3451

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
248.27444

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3417
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  3
   -2.1332   -2.2973    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  5  4  1
  5  6  1
  1  6  1
  5  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  4 14  1
  9 14  1
M  END
> <Name>
Molecule3417

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3458

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
184.27684

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3420
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.8365   -3.7777    0.0000 C   0  0  0
    2.7343   -2.9815    0.0000 N   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  0
    4.9531   -1.9978    0.0000 N   0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    4.2567    0.5852    0.0000 N   0  3  0
    5.3963    0.9614    0.0000 O   0  0  0
    3.3615    1.3842    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  2  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
  5 13  1
 13 14  2
 13 15  1
M  CHG  2  13   1  15  -1
M  END
> <Name>
Molecule3420

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3461

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
203.19736

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3421
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -4.7428   -1.1993    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -4.7428    1.4191    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
  4 12  2
 12 13  1
 13 14  2
  2 14  1
 14 15  1
M  END
> <Name>
Molecule3421

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3462

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.27166

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3426
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  3
   -3.2716    2.7526    0.0000 C   0  0  0
   -4.0195    1.4524    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  8  5  1
  8  9  1
  9 10  1
  8 10  1
M  END
> <Name>
Molecule3426

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3467

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
134.1751

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3428
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
    1.7503   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 N   0  3  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 N   0  3  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  1 14  1
  9 14  1
M  CHG  2   3   1  14   1
M  END
> <Name>
Molecule3428

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3469

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
184.23708

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3431
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    2.1346   -2.9835    0.0000 O   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  3
    0.0000   -3.2193    0.0000 C   0  0  3
    0.0882   -4.4161    0.0000 O   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  2 20  1
 20 21  1
 16 21  1
 21 22  2
  5 22  1
 13 22  1
M  END
> <Name>
Molecule3431

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3472

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
286.32395

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3433
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
    2.1346   -2.9835    0.0000 O   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  2 19  1
 19 20  1
 15 20  1
 20 21  2
  4 21  1
 12 21  1
M  END
> <Name>
Molecule3433

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3474

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.30867

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3438
  MOLSOFT 08121118112D

 34 35  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0031    3.0008    0.0000 N   0  0  0
    1.3039    3.7494    0.0000 N   0  0  0
    1.3070    5.2502    0.0000 C   0  0  0
    2.6060    6.0003    0.0000 C   0  0  0
    3.6452    5.4003    0.0000 Br  0  0  0
    2.6060    7.5003    0.0000 C   0  0  0
    1.3070    8.2503    0.0000 C   0  0  0
    0.0079    7.5003    0.0000 C   0  0  0
    0.0079    6.0003    0.0000 C   0  0  0
   -1.2934    5.2527    0.0000 N   0  3  0
   -2.3318    5.8542    0.0000 O   0  0  0
   -1.2956    4.0527    0.0000 O   0  5  0
    1.3039    9.7511    0.0000 N   0  3  0
    0.2639   10.3497    0.0000 O   0  0  0
    2.3421   10.3529    0.0000 O   0  5  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -4.9395    1.3433    0.0000 O   0  0  0
   -3.8969   -0.4545    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.3471   -5.8487    0.0000 C   0  0  0
    1.2938   -3.7562    0.0000 C   0  0  0
    1.2891   -5.2570    0.0000 C   0  0  0
    2.3260   -5.8609    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
 12 13  1
 13 14  2
  8 14  1
 14 15  1
 15 16  2
 15 17  1
 12 18  1
 18 19  2
 18 20  1
  5 21  2
 21 22  1
 22 23  1
 23 24  2
 23 25  1
 21 26  1
 26 27  2
  3 27  1
 27 28  1
 28 29  1
 29 30  1
 30 31  2
 28 32  1
 32 33  1
 33 34  2
M  CHG  4  15   1  17  -1  18   1  20  -1
M  END
> <Name>
Molecule3438

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3479

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
533.33203

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule3440
  MOLSOFT 08121118112D

 18 22  0  0  0  0  0  0  0  0999 V2000
    1.8032   -3.1233    0.0000 C   0  0  0
    2.4133   -1.7530    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.9228    0.8536    0.0000 C   0  0  0
   -3.7624    2.0945    0.0000 C   0  0  0
   -5.2585    1.9867    0.0000 C   0  0  0
   -5.9133    0.6371    0.0000 C   0  0  0
   -5.0719   -0.6047    0.0000 C   0  0  0
   -3.5775   -0.4960    0.0000 C   0  0  0
   -2.5085   -1.7165    0.0000 C   0  0  0
   -2.3518   -3.2083    0.0000 C   0  0  0
   -0.9815   -3.8184    0.0000 C   0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  1 16  1
 16 17  1
  3 17  1
 17 18  2
  6 18  1
 13 18  1
M  END
> <Name>
Molecule3440

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3481

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.27199

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3446
  MOLSOFT 08121118112D

 25 28  0  0  0  0  0  0  0  0999 V2000
    6.4370    6.4450    0.0000 C   0  0  0
    6.0627    5.3049    0.0000 C   0  0  0
    4.5939    4.9964    0.0000 N   0  0  0
    3.5904    6.1125    0.0000 C   0  0  0
    2.4163    5.8646    0.0000 C   0  0  0
    4.1257    3.5705    0.0000 C   0  0  0
    2.6569    3.2621    0.0000 C   0  0  0
    2.1895    1.8383    0.0000 N   0  0  0
    3.0570    0.6403    0.0000 N   0  0  0
    2.1895   -0.5370    0.0000 C   0  0  0
    2.4993   -1.9623    0.0000 C   0  0  0
    0.8262   -3.0570    0.0000 C   0  0  0
   -0.4338   -2.3134    0.0000 C   0  0  0
   -1.4675   -2.9228    0.0000 C   0  0  0
   -0.4751   -0.8262    0.0000 C   0  0  0
   -1.7557    0.0000    0.0000 C   0  0  0
   -3.0570   -0.8262    0.0000 C   0  0  0
   -4.3376    0.0000    0.0000 C   0  0  0
   -4.3376    1.3839    0.0000 C   0  0  0
   -5.3776    1.9826    0.0000 Cl  0  0  0
   -3.0570    2.1275    0.0000 C   0  0  0
   -1.7557    1.3839    0.0000 C   0  0  0
   -0.4751    2.1275    0.0000 S   0  0  0
    0.7849    1.3839    0.0000 C   0  0  0
    0.8056    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 13 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 19 21  1
 21 22  2
 16 22  1
 22 23  1
 23 24  1
  8 24  1
 24 25  2
 10 25  1
 15 25  1
M  END
> <Name>
Molecule3446

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3487

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
371.92677

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3447
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -5.1933    2.7032    0.0000 C   0  0  0
   -5.1950    1.5032    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -5.1950   -1.5032    0.0000 O   0  0  0
   -5.1933   -2.7032    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  1
 13 15  2
  5 15  1
 15 16  1
 16 17  2
  3 17  1
 17 18  1
 18 19  1
M  END
> <Name>
Molecule3447

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3488

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
255.26862

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3448
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.9000    1.9500    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  5  7  1
  2  8  1
  8  9  2
M  END
> <Name>
Molecule3448

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3489

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
148.5444

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3451
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  3  8  1
M  END
> <Name>
Molecule3451

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3492

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
110.11064

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3453
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 10 12  1
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule3453

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3494

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
166.13414

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3455
  MOLSOFT 08121118112D

 21 21  0  0  0  0  0  0  0  0999 V2000
   10.4024   -2.6841    0.0000 C   0  0  0
   10.4003   -1.4841    0.0000 C   0  0  0
   11.6990   -0.7319    0.0000 C   0  0  0
   13.0002   -1.4796    0.0000 C   0  0  0
   14.0386   -0.8781    0.0000 O   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    5.2024   -2.6932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    1.0531   -2.0753    0.0000 C   0  0  0
   -1.0530   -2.0754    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  2  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  1
 17 18  1
 18 19  1
 13 19  1
 19 20  1
 19 21  1
M  END
> <Name>
Molecule3455

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3496

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
286.4516

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3466
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -4.6150    8.1324    0.0000 C   0  0  0
   -3.5785    7.5278    0.0000 N   0  0  0
   -2.5368    8.1235    0.0000 C   0  0  0
   -3.5842    6.0270    0.0000 C   0  0  0
   -2.2878    5.2708    0.0000 C   0  0  0
   -2.2935    3.7700    0.0000 N   0  0  0
   -0.9971    3.0138    0.0000 C   0  0  0
    0.0446    3.6095    0.0000 O   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
    4.0896    0.0290    0.0000 C   0  0  0
    4.9234    1.2700    0.0000 C   0  0  0
    6.4199    1.1671    0.0000 C   0  0  0
    7.0791   -0.1803    0.0000 C   0  0  0
    6.2418   -1.4248    0.0000 C   0  0  0
    4.7453   -1.3220    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  9 17  1
 13 17  1
 15 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
M  END
> <Name>
Molecule3466

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3507

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
308.37759

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3469
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 S   0  0  0
   -2.3238   -0.1256    0.0000 O   0  0  0
   -1.2708   -1.9497    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  2
  6  9  1
  2  9  1
M  END
> <Name>
Molecule3469

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3510

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.16892

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3472
  MOLSOFT 08121118112D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -3.0356    5.2314    0.0000 C   0  0  0
   -4.0265    4.5546    0.0000 C   0  0  0
   -5.1079    5.0747    0.0000 O   0  0  0
   -3.9126    3.0581    0.0000 O   0  0  0
   -2.5672    2.4015    0.0000 C   0  0  3
   -1.2698    3.0916    0.0000 C   0  0  0
    0.0000    2.4015    0.0000 C   0  0  0
    0.0000    0.9937    0.0000 C   0  0  3
   -1.2698    0.3036    0.0000 C   0  0  3
   -1.2698   -1.0765    0.0000 C   0  0  0
    0.0000   -1.7666    0.0000 C   0  0  0
    1.1042   -1.0765    0.0000 C   0  0  3
    1.1042    0.3036    0.0000 C   0  0  3
    0.9974    1.4989    0.0000 C   0  0  0
    2.2911    0.9937    0.0000 C   0  0  0
    3.4781    0.3036    0.0000 C   0  0  0
    3.4781   -1.0765    0.0000 C   0  0  0
    2.2911   -1.6838    0.0000 C   0  0  3
    1.7794   -2.7692    0.0000 C   0  0  0
    3.8707   -1.7523    0.0000 C   0  0  0
    4.4595   -0.7066    0.0000 O   0  0  0
    4.4823   -2.7848    0.0000 O   0  0  0
   -2.7880   -0.4969    0.0000 C   0  0  0
   -4.1130    1.5458    0.0000 C   0  0  0
   -5.0401    1.9206    0.0000 C   0  0  0
   -2.5672    0.9937    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  8  7  1
  8  9  1
  9 10  1
 10 11  1
 12 11  1
 12 13  1
  8 13  1
 13 14  1
 13 15  1
 15 16  1
 16 17  1
 18 17  1
 12 18  1
 18 19  1
 18 20  1
 20 21  2
 20 22  1
  9 23  1
 23 24  1
  5 24  1
 24 25  2
  9 26  1
  5 26  1
M  END
> <Name>
Molecule3472

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3513

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
360.48707

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
12

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3474
  MOLSOFT 08121118112D

  3  2  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.3394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
M  END
> <Name>
Molecule3474

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3515

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
48.04126

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3476
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 S   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 S   0  0  0
    7.7999   -1.2000    0.0000 S   0  0  0
    1.3000    1.9500    0.0000 S   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  2 10  1
M  END
> <Name>
Molecule3476

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3517

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
210.36383

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3478
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    6.2387   -0.8917    0.0000 O   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    2.6060   -2.9986    0.0000 C   0  0  0
    3.9082   -3.7449    0.0000 C   0  0  0
    3.9127   -4.9448    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  4  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 11 15  1
 15 16  2
 15 17  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule3478

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3520

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
242.22856

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3479
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -3.6410    3.5995    0.0000 C   0  0  0
   -2.6009    3.0010    0.0000 N   0  0  0
   -1.5627    3.6028    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.6009   -3.0010    0.0000 N   0  0  0
   -3.6410   -3.5995    0.0000 C   0  0  0
   -1.5627   -3.6028    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    2.6015    2.7002    0.0000 O   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  1
  7 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  2
 18 19  1
 19 20  1
 19 21  2
 14 21  1
 21 22  1
 22 23  2
 22 24  1
  4 24  1
 11 24  2
M  END
> <Name>
Molecule3479

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3521

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
326.34651

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3480
  MOLSOFT 08121118112D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.8969    0.4545    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    4.9395   -1.3433    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 N   0  0  0
   -1.3039    3.7494    0.0000 N   0  0  0
   -1.3070    5.2502    0.0000 C   0  0  0
   -2.6061    6.0003    0.0000 C   0  0  0
   -2.6061    7.5003    0.0000 C   0  0  0
   -1.3071    8.2503    0.0000 C   0  0  0
   -1.3071    9.4503    0.0000 C   0  0  0
   -0.0080    7.5003    0.0000 C   0  0  0
    1.2933    8.2481    0.0000 N   0  0  0
    2.5920    7.4959    0.0000 C   0  0  0
    3.6324    8.0938    0.0000 O   0  0  0
    2.5899    6.2959    0.0000 C   0  0  0
   -0.0080    6.0003    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
  7 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  1
 20 21  1
 21 22  2
 21 23  1
 19 24  2
 14 24  1
M  END
> <Name>
Molecule3480

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
2

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3522

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
324.37699

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3481
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.2483    0.9031    0.0000 C   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.1918    3.8285    0.0000 N   0  0  0
    2.4327    5.1232    0.0000 S   0  0  0
    3.0250    6.1668    0.0000 O   0  0  0
    1.2327    5.1147    0.0000 O   0  0  0
    1.8252    6.1581    0.0000 O   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 N   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -4.5586    0.8943    0.0000 C   0  0  0
   -5.5971    0.2930    0.0000 O   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  2
  5  8  1
  3  9  2
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  1
 13 16  2
 16 17  1
 17 18  2
 11 18  1
 18 19  1
 19 20  2
 20 21  1
  2 21  1
 10 21  2
M  END
> <Name>
Molecule3481

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3523

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
309.30113

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3483
  MOLSOFT 08121118112D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -1.2777    5.9976    0.0000 C   0  0  0
   -1.2688    7.4976    0.0000 C   0  0  0
   -0.2261    8.0914    0.0000 Cl  0  0  0
   -2.5634    8.2553    0.0000 C   0  0  0
   -3.8669    7.5130    0.0000 C   0  0  0
   -3.8757    6.0130    0.0000 C   0  0  0
   -4.9185    5.4192    0.0000 Cl  0  0  0
   -3.9091   -1.5019    0.0000 C   0  0  0
   -4.9494   -0.9039    0.0000 O   0  0  0
   -3.9067   -3.0027    0.0000 N   0  0  0
   -5.2049   -3.7560    0.0000 C   0  0  0
   -5.2047   -5.2560    0.0000 C   0  0  0
   -6.5036   -6.0062    0.0000 C   0  0  0
   -7.8028   -5.2564    0.0000 C   0  0  0
   -7.8030   -3.7564    0.0000 C   0  0  0
   -6.5041   -3.0062    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 16 18  2
 18 19  1
 19 20  2
 14 20  1
 20 21  1
  3 22  1
 22 23  2
 22 24  1
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 28 29  1
 29 30  2
 25 30  1
M  END
> <Name>
Molecule3483

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3525

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
436.2901

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3485
  MOLSOFT 08121118112D

 27 31  0  0  0  0  0  0  0  0999 V2000
    4.2483    0.9031    0.0000 C   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.0464    3.5682    0.0000 N   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -4.5511   -2.1154    0.0000 C   0  0  0
   -5.8614   -1.3860    0.0000 C   0  0  0
   -7.1485   -2.1563    0.0000 C   0  0  0
   -7.1250   -3.6561    0.0000 C   0  0  0
   -5.8143   -4.3856    0.0000 C   0  0  0
   -4.5272   -3.6153    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 N   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -4.5551    0.9006    0.0000 C   0  0  0
   -4.5562    2.4006    0.0000 C   0  0  0
   -5.8558    3.1496    0.0000 C   0  0  0
   -7.1543    2.3987    0.0000 C   0  0  0
   -7.1532    0.8987    0.0000 C   0  0  0
   -5.8536    0.1496    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 12 19  2
 19 20  1
 20 21  2
  6 21  1
 10 21  1
 19 22  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 22 27  1
M  END
> <Name>
Molecule3485

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3527

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
351.40388

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3488
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
M  END
> <Name>
Molecule3488

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3530

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
74.03547

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3490
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.4393    0.5997    0.0000 O   0  0  0
   10.3999   -1.2000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
M  END
> <Name>
Molecule3490

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3532

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
174.19436

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3492
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -0.9991    2.7132    0.0000 N   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.1852   -2.6281    0.0000 C   0  0  3
    1.4028   -3.8873    0.0000 C   0  0  0
    2.3840   -5.0218    0.0000 C   0  0  0
    3.7662   -4.4393    0.0000 C   0  0  3
    5.0501   -5.2115    0.0000 C   0  0  0
    6.1003   -4.6309    0.0000 O   0  0  0
    3.6393   -2.9446    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
  6 10  1
 11 10  1
 11 12  1
 12 13  1
 14 13  1
 14 15  1
 15 16  1
 14 17  1
 11 17  1
M  END
> <Name>
Molecule3492

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3534

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
235.24252

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3493
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 10 12  1
  2 13  1
 13 14  2
M  END
> <Name>
Molecule3493

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3535

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.1873

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3498
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  3  9  1
  9 10  2
M  END
> <Name>
Molecule3498

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3540

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
142.1558

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3501
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -1.4959    3.6613    0.0000 O   0  5  0
   -2.5225    3.0401    0.0000 N   0  3  0
   -3.5737    3.6189    0.0000 O   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 O   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
  4 16  1
  8 16  2
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3501

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3543

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
213.18888

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3504
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  2 12  1
  7 12  1
M  END
> <Name>
Molecule3504

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3546

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
160.16932

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3509
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
  7 13  1
M  END
> <Name>
Molecule3509

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3551

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
180.20048

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3512
  MOLSOFT 08121118112D

 36 44  0  0  0  0  0  0  0  0999 V2000
   -3.7367   -5.4100    0.0000 O   0  0  0
   -3.7400   -4.2100    0.0000 C   0  0  0
   -5.0800   -3.4200    0.0000 C   0  0  0
   -6.4400   -4.2400    0.0000 C   0  0  0
   -7.7700   -3.4400    0.0000 C   0  0  0
   -7.7900   -1.8900    0.0000 C   0  0  0
   -6.3900   -1.1300    0.0000 C   0  0  0
   -5.0500   -1.8900    0.0000 C   0  0  0
   -3.7200   -1.1300    0.0000 C   0  0  0
   -3.6700    0.3800    0.0000 C   0  0  0
   -2.3500    1.1200    0.0000 C   0  0  0
   -0.9700    0.3900    0.0000 C   0  0  0
    0.1700    1.1000    0.0000 C   0  0  0
    0.1900    2.6000    0.0000 C   0  0  0
    1.5600    3.4000    0.0000 C   0  0  0
    2.8300    2.6700    0.0000 C   0  0  0
    4.1900    3.4700    0.0000 C   0  0  0
    4.2000    5.0100    0.0000 C   0  0  0
    5.5800    5.7800    0.0000 C   0  0  0
    6.9400    4.9900    0.0000 C   0  0  0
    6.9100    3.4500    0.0000 C   0  0  0
    5.5500    2.6700    0.0000 C   0  0  0
    5.5500    1.1000    0.0000 C   0  0  0
    6.5806    0.4853    0.0000 O   0  0  0
    4.1800    0.3600    0.0000 C   0  0  0
    4.1600   -1.2000    0.0000 C   0  0  0
    2.8500   -1.8900    0.0000 C   0  0  0
    1.5400   -1.0800    0.0000 C   0  0  0
    0.1900   -1.8300    0.0000 C   0  0  0
    0.1900   -3.3900    0.0000 C   0  0  0
   -1.1100   -4.1900    0.0000 C   0  0  0
   -2.4000   -3.4100    0.0000 C   0  0  0
   -2.3600   -1.8600    0.0000 C   0  0  0
   -1.0100   -1.0800    0.0000 C   0  0  0
    1.4700    0.3900    0.0000 C   0  0  0
    2.8000    1.1000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
 22 23  1
 23 24  2
 23 25  1
 25 26  2
 26 27  1
 27 28  2
 28 29  1
 29 30  2
 30 31  1
 31 32  2
  2 32  1
 32 33  1
  9 33  1
 33 34  2
 12 34  1
 29 34  1
 28 35  1
 13 35  1
 35 36  2
 16 36  1
 25 36  1
M  END
> <Name>
Molecule3512

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
2

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3554

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
456.48963

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
6

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3515
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988   -1.5004    0.0000 C   0  0  0
   -3.6384   -0.9011    0.0000 C   0  0  0
   -2.5984   -2.7004    0.0000 C   0  0  0
   -3.6377   -2.1009    0.0000 C   0  0  0
    0.0031    3.0008    0.0000 N   0  3  0
    1.0432    3.5994    0.0000 O   0  0  0
   -1.0351    3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  3  9  1
  8 10  1
 10 11  1
 10 12  1
 10 13  1
  5 14  1
 14 15  2
 14 16  1
M  CHG  2  14   1  16  -1
M  END
> <Name>
Molecule3515

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3557

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
225.2411

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3517
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -4.6640    1.9910    0.0000 C   0  0  0
   -4.7022    0.7916    0.0000 O   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -2.1368   -3.4973    0.0000 O   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    0.4521   -3.4973    0.0000 O   0  0  0
    1.7503   -1.5498    0.0000 O   0  0  0
    1.7503    0.0000    0.0000 C   0  0  3
    2.7780   -0.6196    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  3
    4.1036    2.7856    0.0000 O   0  0  0
    1.7503    2.9537    0.0000 C   0  0  3
    1.7466    4.1537    0.0000 O   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  2
  8 10  1
 11 10  1
 11 12  1
 11 13  1
 14 13  1
 14 15  1
 14 16  1
 16 17  1
 16 18  1
 18 19  2
 11 19  1
 19 20  1
  7 20  1
 20 21  2
  3 21  1
M  END
> <Name>
Molecule3517

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3559

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
292.28393

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3518
  MOLSOFT 08121118112D

 30 34  0  0  0  0  0  0  0  0999 V2000
    2.0825    2.3453    0.0000 O   0  5  0
    1.7138    1.2033    0.0000 N   0  3  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.3560   -1.3452    0.0000 O   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.1796   -2.6273    0.0000 N   0  0  0
    1.1782   -3.7452    0.0000 C   0  0  0
    1.6425   -5.1716    0.0000 C   0  0  0
    0.6394   -6.2869    0.0000 C   0  0  0
   -0.8280   -5.9758    0.0000 C   0  0  0
   -1.2923   -4.5495    0.0000 C   0  0  0
   -0.2893   -3.4342    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    3.3039    1.3225    0.0000 C   0  0  0
    4.8035    1.3557    0.0000 C   0  0  0
    5.5246    2.6711    0.0000 C   0  0  0
    4.7460    3.9532    0.0000 C   0  0  0
    3.2463    3.9199    0.0000 C   0  0  0
    2.5253    2.6046    0.0000 C   0  0  0
    3.7213   -0.9467    0.0000 C   0  0  0
    3.4496   -2.4219    0.0000 C   0  0  0
    4.5914   -3.3948    0.0000 C   0  0  0
    6.0047   -2.8924    0.0000 C   0  0  0
    6.2764   -1.4172    0.0000 C   0  0  0
    5.1347   -0.4444    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  3  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 10 18  1
  2 18  1
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 19 24  1
 18 25  1
 25 26  2
 26 27  1
 27 28  2
 28 29  1
 29 30  2
 25 30  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3518

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3560

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
390.43332

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3520
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
   10.0631   -2.8527    0.0000 C   0  0  0
    9.4966   -1.8459    0.0000 C   0  0  3
   10.2331   -0.6028    0.0000 C   0  0  0
   11.6780   -0.6183    0.0000 C   0  0  0
    8.0516   -1.8303    0.0000 C   0  0  0
    7.3136   -3.0716    0.0000 C   0  0  0
    5.8697   -3.0532    0.0000 C   0  0  0
    5.1637   -1.7934    0.0000 C   0  0  0
    5.9017   -0.5521    0.0000 C   0  0  0
    7.3457   -0.5706    0.0000 C   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  2  1  1
  2  3  1
  3  4  1
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  4 12  1
 11 12  2
 11 13  2
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule3520

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3562

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
175.23032

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3524
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -4.9395    1.3433    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  9 12  1
 12 13  1
 12 14  1
 14 15  2
M  END
> <Name>
Molecule3524

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3566

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
209.19863

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3526
  MOLSOFT 08121118112D

 13 15  0  0  0  0  0  0  0  0999 V2000
   -3.2576   -1.3543    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 N   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    3.0746    1.1530    0.0000 C   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  1  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  1
  4 13  1
  9 13  2
M  END
> <Name>
Molecule3526

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3568

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
168.19462

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3531
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  7  9  2
  2  9  1
M  END
> <Name>
Molecule3531

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3573

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
124.13722

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3534
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
M  END
> <Name>
Molecule3534

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3576

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
127.57154

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3537
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -3.6410    3.5995    0.0000 C   0  0  0
   -2.6009    3.0010    0.0000 O   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 N   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
 17 18  2
 17 19  1
  3 19  1
  8 19  2
M  END
> <Name>
Molecule3537

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3579

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
253.25274

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3540
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
   10.2010   -0.7135    0.0000 C   0  0  0
   11.4929   -0.7274    0.0000 Si  0  0  0
   12.1265   -1.8534    0.0000 C   0  0  0
   10.8348   -1.8392    0.0000 C   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  2  3  1
  2  4  1
  2  6  1
  5  6  2
  5  7  2
M  CHG  2   5   1   7  -1
M  END
> <Name>
Molecule3540

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3582

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
115.20915

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3543
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -4.9447    3.6050    0.0000 O   0  0  0
   -3.9067    3.0027    0.0000 N   0  0  0
   -3.9091    1.5019    0.0000 C   0  0  0
   -4.9494    0.9039    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  8 13  1
 13 14  2
  5 14  1
M  END
> <Name>
Molecule3543

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
2

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3585

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.19465

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3545
  MOLSOFT 08121118112D

 12 14  0  0  0  0  0  0  0  0999 V2000
   -0.4127    1.5209    0.0000 C   0  0  0
   -0.5600    0.3300    0.0000 C   0  0  3
   -2.0600    0.7600    0.0000 O   0  0  0
   -2.4800   -0.7000    0.0000 O   0  0  0
   -1.0000   -1.1200    0.0000 C   0  0  3
    0.2600   -1.9900    0.0000 O   0  0  0
    1.4800   -1.0500    0.0000 C   0  0  0
    3.0000   -1.3200    0.0000 C   0  0  0
    4.0100   -0.1400    0.0000 C   0  0  0
    3.4800    1.2900    0.0000 C   0  0  0
    1.9500    1.5700    0.0000 C   0  0  0
    0.9500    0.3800    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  2  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  2 12  1
  7 12  1
M  END
> <Name>
Molecule3545

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3587

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.15802

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3548
  MOLSOFT 08121118112D

 33 36  0  0  0  0  0  0  0  0999 V2000
   12.7832    0.1429    0.0000 O   0  5  0
   11.5833    0.1313    0.0000 N   0  3  0
   10.9937   -0.9139    0.0000 O   0  0  0
   10.8207    1.4240    0.0000 C   0  0  0
   11.5558    2.7315    0.0000 C   0  0  0
   10.7910    4.0219    0.0000 C   0  0  0
    9.2911    4.0047    0.0000 C   0  0  0
    8.5559    2.6972    0.0000 C   0  0  0
    7.0552    2.6770    0.0000 C   0  0  0
    6.3215    1.3677    0.0000 O   0  0  0
    4.8208    1.3475    0.0000 N   0  0  0
    4.0872    0.0382    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.1295   -4.3524    0.0000 C   0  0  0
    5.5991   -4.6533    0.0000 C   0  0  0
    6.5944   -3.5310    0.0000 C   0  0  0
    7.7700   -3.7717    0.0000 Cl  0  0  0
    6.1201   -2.1080    0.0000 C   0  0  0
    4.6506   -1.8071    0.0000 C   0  0  0
   -3.6217    1.4865    0.0000 N   0  3  0
   -4.6560    0.8780    0.0000 O   0  0  0
   -3.6319    2.6865    0.0000 O   0  5  0
    9.3208    1.4068    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
 20 21  1
 13 21  1
 21 22  1
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 26 28  1
 28 29  2
 23 29  1
 17 30  1
 30 31  2
 30 32  1
  8 33  2
  4 33  1
M  CHG  4   1  -1   2   1  30   1  32  -1
M  END
> <Name>
Molecule3548

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3590

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
465.84593

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule3549
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    5.1969   -1.5008    0.0000 N   0  0  0
    4.1568   -2.0994    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5030    2.2508    0.0000 N   0  0  0
    7.5431    2.8494    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  5  8  1
  8  9  2
  9 10  1
  8 11  1
 11 12  2
M  END
> <Name>
Molecule3549

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3591

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
173.16983

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3550
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule3550

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
1

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3592

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.15062

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3553
  MOLSOFT 08121118112D

 25 30  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    1.2963    2.2453    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -5.1962    1.5000    0.0000 C   0  0  0
   -6.4952    0.7500    0.0000 C   0  0  0
   -7.7942    1.5000    0.0000 C   0  0  0
   -7.7942    3.0000    0.0000 C   0  0  0
   -6.4952    3.7500    0.0000 C   0  0  0
   -5.1962    3.0000    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  0
   -3.8971    5.2500    0.0000 C   0  0  0
   -2.5981    6.0000    0.0000 C   0  0  0
   -1.2991    5.2500    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 11 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 17 22  1
 22 23  2
  6 23  1
 10 23  1
 24  7  1
  2 24  1
 24 25  1
M  END
> <Name>
Molecule3553

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
2

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3595

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
328.36064

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
3

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3556
  MOLSOFT 08121118112D

  2  1  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 Cl  0  0  0
  1  2  1
M  END
> <Name>
Molecule3556

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3598

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
50.48752

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3560
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4978    0.0000 C   0  0  0
   -3.8991    0.7455    0.0000 N   0  0  0
   -3.8934   -0.7554    0.0000 C   0  0  0
   -2.5913   -1.5017    0.0000 C   0  0  0
   -2.5857   -3.0025    0.0000 N   0  3  0
   -2.5818   -4.2025    0.0000 C   0  0  0
   -3.6229   -3.6061    0.0000 C   0  0  0
   -1.5446   -3.5993    0.0000 O   0  5  0
   -5.2003    1.4933    0.0000 C   0  0  0
   -5.2076    2.9933    0.0000 C   0  0  0
   -6.5102    3.7370    0.0000 C   0  0  0
   -7.8056    2.9808    0.0000 C   0  0  0
   -7.7984    1.4808    0.0000 C   0  0  0
   -6.4958    0.7371    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 11 13  1
 11 14  1
  8 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
  6 21  1
 21 22  2
  3 22  1
M  CHG  2  11   1  14  -1
M  END
> <Name>
Molecule3560

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3602

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
301.38342

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3562
  MOLSOFT 08121118112D

 27 31  0  0  0  0  0  0  0  0999 V2000
   -8.6375   -0.7234    0.0000 C   0  0  0
   -7.6024   -1.3305    0.0000 C   0  0  0
   -6.2982   -0.5894    0.0000 C   0  0  0
   -5.0040   -1.3483    0.0000 C   0  0  0
   -5.0147   -2.8483    0.0000 C   0  0  0
   -6.3188   -3.5894    0.0000 C   0  0  0
   -6.3271   -4.7893    0.0000 C   0  0  0
   -7.6127   -2.8305    0.0000 N   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    0.0000   -2.8198    0.0000 C   0  0  0
    0.7446   -4.0306    0.0000 C   0  0  0
   -0.7554   -4.0240    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    4.7737   -1.2093    0.0000 O   0  0  0
    3.7372    0.8244    0.0000 N   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    2.4694    2.7388    0.0000 O   0  0  0
    1.2274    0.8244    0.0000 N   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -4.7428    1.4191    0.0000 F   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
  4  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 13 15  1
 12 16  1
 16 17  2
 17 18  1
 18 19  2
 18 20  1
 20 21  1
 21 22  2
 21 23  1
 16 23  1
 23 24  1
 11 24  2
 24 25  1
 25 26  2
  9 26  1
 26 27  1
M  END
> <Name>
Molecule3562

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3604

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
364.37298

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3574
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -1.4997    2.3811    0.0000 C   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    5.4079   -0.5231    0.0000 O   0  0  0
    2.0440    0.3467    0.0000 C   0  0  0
    0.8030   -0.3650    0.0000 C   0  0  0
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  4  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 13 18  1
 18 19  2
  2 19  1
 10 19  1
M  END
> <Name>
Molecule3574

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3616

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
246.30316

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3575
  MOLSOFT 08121118112D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -5.3950   -4.4193    0.0000 O   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  3
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
    0.9472    3.4697    0.0000 N   0  3  0
    1.9355    4.1504    0.0000 O   0  0  0
   -0.1363    3.9856    0.0000 O   0  5  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  6 19  1
 19 20  1
  9 20  1
 20 21  2
 12 21  1
 16 21  1
 15 22  1
 22 23  2
 22 24  1
M  CHG  2  22   1  24  -1
M  END
> <Name>
Molecule3575

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3617

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
317.33799

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3578
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
M  END
> <Name>
Molecule3578

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3620

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
75.0699

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3580
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -4.7428   -1.1993    0.0000 N   0  0  0
   -3.7006   -0.6045    0.0000 N   0  0  0
   -3.7006    0.8244    0.0000 N   0  0  0
   -2.4915    1.5389    0.0000 N   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -2.5030   -2.5190    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  6 11  1
 11 12  2
 12 13  1
  5 13  1
 13 14  2
  2 14  1
 14 15  1
M  END
> <Name>
Molecule3580

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3622

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
201.18478

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3581
  MOLSOFT 08121118112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    4.7425   -4.3465    0.0000 O   0  0  0
    5.3713   -3.2853    0.0000 C   0  0  0
    6.9140   -3.3019    0.0000 C   0  0  3
    7.5189   -4.3768    0.0000 O   0  0  0
    7.7005   -1.9747    0.0000 C   0  0  3
    7.0956   -0.8997    0.0000 O   0  0  0
    9.2431   -1.9912    0.0000 C   0  0  3
    9.8480   -3.0662    0.0000 O   0  0  0
   10.0296   -0.6641    0.0000 C   0  0  3
    9.4247    0.4109    0.0000 O   0  0  0
   11.5722   -0.6807    0.0000 C   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
  5  7  1
  7  8  1
  7  9  1
  9 10  1
  9 11  1
 11 13  1
 12 13  2
 12 14  2
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule3581

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3623

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
207.18451

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3583
  MOLSOFT 08121118112D

 28 32  0  0  0  0  0  0  0  0999 V2000
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 N   0  0  0
   -5.0029   -1.3524    0.0000 N   0  0  0
   -6.3014   -0.5998    0.0000 C   0  0  0
   -7.6029   -1.3473    0.0000 C   0  0  0
   -8.9018   -0.5970    0.0000 C   0  0  0
  -10.2010   -1.3467    0.0000 C   0  0  0
  -10.2014   -2.8467    0.0000 C   0  0  0
  -11.4998   -3.5995    0.0000 O   0  0  0
  -11.4980   -5.1003    0.0000 C   0  0  0
  -12.7946   -5.8546    0.0000 C   0  0  0
  -12.7898   -7.3546    0.0000 C   0  0  0
  -11.4884   -8.1004    0.0000 C   0  0  0
  -10.1917   -7.3462    0.0000 C   0  0  0
  -10.1966   -5.8462    0.0000 C   0  0  0
   -8.9025   -3.5970    0.0000 C   0  0  0
   -7.6033   -2.8473    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 N   0  0  0
   -2.4915    1.5389    0.0000 N   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
  8 16  1
 16 17  2
  5 17  1
  2 18  1
 18 19  2
 19 20  1
 20 21  2
  1 21  1
 21 22  1
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 20 28  1
 23 28  1
M  END
> <Name>
Molecule3583

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3625

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
367.40328

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
1

$$$$
Molecule3586
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.5981    1.5000    0.0000 C   0  0  3
    3.8917    2.2500    0.0000 N   0  0  0
    2.5981    3.0000    0.0000 C   0  0  3
    1.2990    3.7500    0.0000 C   0  0  0
    1.2990    5.2500    0.0000 C   0  0  0
    0.0000    6.0000    0.0000 C   0  0  0
   -1.2991    5.2500    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  4  3  1
  4  5  1
  6  5  1
  4  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
  3 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  2 21  1
 16 21  1
M  END
> <Name>
Molecule3586

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3628

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
271.35567

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3588
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 Cl  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 N   0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
M  END
> <Name>
Molecule3588

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3630

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
165.57976

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3590
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.9058    2.1188    0.0000 O   0  0  0
    3.8224    2.6347    0.0000 N   0  0  0
    2.5792    1.7803    0.0000 N   0  0  0
    1.4564    2.7750    0.0000 C   0  0  0
    0.0000    3.1339    0.0000 C   0  0  0
   -1.4564    2.7750    0.0000 C   0  0  0
   -2.5792    1.7803    0.0000 C   0  0  0
   -3.1111    0.3777    0.0000 C   0  0  0
   -2.9303   -1.1113    0.0000 C   0  0  0
   -2.0782   -2.3458    0.0000 C   0  0  0
   -0.7500   -3.0429    0.0000 C   0  0  0
    0.7500   -3.0429    0.0000 C   0  0  0
    2.0782   -2.3458    0.0000 C   0  0  0
    2.9303   -1.1113    0.0000 C   0  0  0
    3.1111    0.3778    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
  3 15  1
M  END
> <Name>
Molecule3590

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3632

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
212.33176

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3592
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
  2 11  1
 11 12  2
M  END
> <Name>
Molecule3592

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3634

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.20438

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3594
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
  8  9  1
M  END
> <Name>
Molecule3594

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3636

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
121.17964

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3604
  MOLSOFT 08121118112D

 28 28  0  0  0  0  0  0  0  0999 V2000
    6.4838   -9.4648    0.0000 C   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  3
    2.5886   -6.0033    0.0000 C   0  0  0
    1.5513   -5.4000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -3.6375   -0.9049    0.0000 O   0  0  0
   -2.5951   -3.0039    0.0000 O   0  0  0
   -3.8933   -3.7570    0.0000 C   0  0  0
   -3.8912   -5.2578    0.0000 C   0  0  3
   -2.5916   -6.0087    0.0000 C   0  0  0
   -2.5913   -7.2087    0.0000 C   0  0  0
   -5.1894   -6.0109    0.0000 C   0  0  0
   -5.1872   -7.5117    0.0000 C   0  0  0
   -6.4854   -8.2648    0.0000 C   0  0  0
   -6.4837   -9.4648    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  5  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 16 18  1
 18 19  2
 18 20  1
 20 21  1
 22 21  1
 22 23  1
 23 24  1
 22 25  1
 25 26  1
 26 27  1
 27 28  1
M  END
> <Name>
Molecule3604

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3646

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
390.55611

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3605
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.8408   -4.2089    0.0000 C   0  0  0
    3.3408   -4.2142    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  3
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  1  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
M  END
> <Name>
Molecule3605

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3647

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
136.14792

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3607
  MOLSOFT 08121118112D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -6.2101    2.0235    0.0000 C   0  0  0
   -6.2811    0.8256    0.0000 O   0  0  0
   -5.0292    0.0000    0.0000 C   0  0  0
   -3.7072    0.6322    0.0000 C   0  0  0
   -2.4140    0.0000    0.0000 C   0  0  0
   -2.4140   -1.5806    0.0000 C   0  0  0
   -1.0921   -2.3278    0.0000 C   0  0  0
    0.1437   -1.5806    0.0000 C   0  0  3
    0.1437    0.0000    0.0000 C   0  0  0
    1.4657    0.6322    0.0000 C   0  0  0
    2.7876    0.0000    0.0000 C   0  0  0
    2.8164   -1.5806    0.0000 C   0  0  0
    1.4657   -2.3278    0.0000 N   0  3  0
    0.4093   -2.8970    0.0000 C   0  0  0
    2.5167   -2.9068    0.0000 C   0  0  0
    1.4657    2.1266    0.0000 C   0  0  0
    0.1437    2.8738    0.0000 C   0  0  0
    0.1046    4.3742    0.0000 O   0  0  0
    1.1273    5.0020    0.0000 C   0  0  0
   -1.0921    2.1266    0.0000 C   0  0  0
   -2.1373    2.7161    0.0000 O   0  0  0
   -1.0921    0.6322    0.0000 C   0  0  0
   -3.7072   -2.3278    0.0000 C   0  0  0
   -5.0292   -1.5806    0.0000 C   0  0  0
   -6.0657   -2.1854    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  8  7  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
  8 13  1
 13 14  1
 13 15  1
 10 16  1
 16 17  2
 17 18  1
 18 19  1
 17 20  1
 20 21  1
 20 22  2
  5 22  1
  9 22  1
  6 23  1
 23 24  2
  3 24  1
 24 25  1
M  CHG  1  13   1
M  END
> <Name>
Molecule3607

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3649

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
342.40885

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3610
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.5690   -4.8871    0.0000 C   0  0  0
    1.1900   -3.7485    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.4530   -2.0330    0.0000 O   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0
    5.9752   -5.7969    0.0000 Cl  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  3  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
  9 17  2
 12 17  1
M  END
> <Name>
Molecule3610

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3652

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.76242

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3611
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
   -2.3554    1.5166    0.0000 C   0  0  0
   -1.3200    0.9100    0.0000 C   0  0  0
    0.0000    1.6500    0.0000 C   0  0  0
    1.2700    0.9100    0.0000 C   0  0  0
    2.5800    1.6500    0.0000 C   0  0  0
    3.8900    0.9100    0.0000 C   0  0  0
    3.8900   -0.5600    0.0000 C   0  0  0
    1.2700   -0.5600    0.0000 C   0  0  0
    0.0000   -1.3100    0.0000 C   0  0  0
    0.0000   -2.7900    0.0000 C   0  0  0
   -1.3200   -3.5400    0.0000 C   0  0  0
   -2.6300   -2.7900    0.0000 C   0  0  0
   -3.9400   -3.5400    0.0000 C   0  0  3
   -3.9420   -4.7400    0.0000 O   0  0  0
   -5.2400   -2.7900    0.0000 C   0  0  3
   -6.2791   -3.3902    0.0000 O   0  0  0
   -5.2400   -1.3100    0.0000 C   0  0  3
   -5.1500    0.1400    0.0000 O   0  0  0
   -3.9400   -0.5600    0.0000 C   0  0  3
   -2.6300   -1.3100    0.0000 C   0  0  0
   -1.3200   -0.5600    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  4  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 13 12  1
 13 14  1
 13 15  1
 15 16  1
 15 17  1
 17 18  1
 19 18  1
 17 19  1
 19 20  1
 12 20  1
 20 21  2
  2 21  1
  9 21  1
M  END
> <Name>
Molecule3611

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3653

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
282.33371

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3619
  MOLSOFT 08121118112D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.5034   -5.9799    0.0000 C   0  0  0
    0.1435   -4.8351    0.0000 C   0  0  0
    1.1579   -3.7301    0.0000 C   0  0  0
    0.7080   -2.2991    0.0000 C   0  0  0
   -0.7562   -1.9732    0.0000 C   0  0  0
   -1.1161   -0.8285    0.0000 C   0  0  0
   -1.7705   -3.0783    0.0000 C   0  0  0
   -1.3206   -4.5093    0.0000 C   0  0  0
   -2.1321   -5.3933    0.0000 O   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  3
    2.8560   -0.2269    0.0000 O   0  0  0
    4.1116   -0.9976    0.0000 S   0  0  0
    5.0561   -1.7378    0.0000 O   0  0  0
    4.2438    0.1951    0.0000 O   0  0  0
    3.7791   -2.4534    0.0000 C   0  0  0
    4.6527   -3.6777    0.0000 C   0  0  0
    4.0020   -5.0510    0.0000 C   0  0  0
    2.5124   -5.1788    0.0000 C   0  0  0
    1.6372   -3.9364    0.0000 C   0  0  0
    2.2895   -2.5812    0.0000 C   0  0  0
    1.3098    0.2286    0.0000 C   0  0  0
   -0.1441    0.5977    0.0000 C   0  0  0
   -0.5513    2.0413    0.0000 C   0  0  0
   -1.7144    2.3366    0.0000 C   0  0  0
    0.4953    3.1159    0.0000 C   0  0  0
    0.1694    4.2708    0.0000 O   0  0  0
    1.9491    2.7468    0.0000 C   0  0  0
    2.3564    1.3031    0.0000 C   0  0  0
    3.5195    1.0078    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
  8  9  1
 10  4  1
 10 11  1
 11 12  1
 12 13  2
 12 14  2
 12 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 10 20  1
 15 20  1
 10 21  1
 21 22  2
 22 23  1
 23 24  1
 23 25  2
 25 26  1
 25 27  1
 27 28  2
 21 28  1
 28 29  1
M  END
> <Name>
Molecule3619

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3661

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
410.48278

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3623
  MOLSOFT 08121118112D

 23 23  0  0  0  0  0  0  0  0999 V2000
   12.7394   -1.3297    0.0000 C   0  0  0
   11.6990   -0.7319    0.0000 C   0  0  0
   10.4003   -1.4841    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  3
    1.2938   -3.7562    0.0000 C   0  0  0
    1.2900   -4.9562    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 S   0  0  0
   -2.3471   -5.8487    0.0000 O   0  0  0
   -1.3089   -6.4502    0.0000 O   0  0  0
   -0.2688   -5.8520    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 16 15  1
 16 17  1
 17 18  1
 16 19  1
 19 20  1
 20 21  2
 20 22  2
 20 23  1
M  END
> <Name>
Molecule3623

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3666

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
344.46622

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3625
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 I   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.3394    0.1503    0.0000 I   0  0  0
    1.3000    1.9500    0.0000 I   0  0  0
  1  2  1
  2  3  1
  2  4  1
M  END
> <Name>
Molecule3625

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3668

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
393.73205

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3628
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    7.2450   -6.3255    0.0000 C   0  0  0
    6.0699   -6.0824    0.0000 C   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.4530   -2.0330    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.3560   -1.3452    0.0000 Cl  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 14 16  2
 16 17  1
  8 17  2
 11 17  1
M  END
> <Name>
Molecule3628

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3671

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.76242

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3636
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
M  END
> <Name>
Molecule3636

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3679

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
130.22791

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3637
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  5  0
    2.6003   -1.4977    0.0000 N   0  3  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  2
  4 10  1
 10 11  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3637

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3680

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
191.99952

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3638
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
M  END
> <Name>
Molecule3638

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3681

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
84.07336

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
2

> <aldehyde_Count>
2

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3640
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -4.5563    2.3639    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
    0.7766    2.9348    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 12 17  1
 17 18  2
 18 19  1
 19 20  2
  6 20  1
 11 20  1
M  END
> <Name>
Molecule3640

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3683

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
256.34103

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3641
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -3.8563   -5.3128    0.0000 O   0  5  0
   -2.8131   -4.7196    0.0000 N   0  3  0
   -1.7780   -5.3267    0.0000 O   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  4 21  1
 21 22  1
 11 22  1
 22 23  2
 14 23  1
 18 23  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3641

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3684

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
299.32271

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3648
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
M  END
> <Name>
Molecule3648

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3691

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
56.10632

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3649
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -4.6549    0.8867    0.0000 O   0  0  0
   -3.6187    1.4919    0.0000 C   0  0  3
   -3.6267    2.9927    0.0000 C   0  0  3
   -4.3805    4.1979    0.0000 C   0  0  0
   -2.8805    4.2027    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  3  5  1
  2  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  1
  9 13  1
 13 14  2
  6 14  1
M  END
> <Name>
Molecule3649

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3692

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.184

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3654
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -7.5597    1.1834    0.0000 O   0  5  0
   -6.4761    1.6989    0.0000 N   0  3  0
   -6.3812    2.8952    0.0000 O   0  0  0
   -5.2400    0.8500    0.0000 C   0  0  0
   -5.2400   -0.9600    0.0000 C   0  0  0
   -4.0100   -1.6600    0.0000 C   0  0  0
   -2.8200   -0.9500    0.0000 C   0  0  0
   -1.6200   -1.6600    0.0000 N   0  0  0
   -0.4200   -0.9500    0.0000 C   0  0  0
   -0.4400    0.8600    0.0000 C   0  0  0
   -1.6400    1.5400    0.0000 C   0  0  0
   -2.8200    0.8500    0.0000 C   0  0  0
   -4.0400    1.5300    0.0000 C   0  0  0
    0.9300    1.1400    0.0000 C   0  0  0
    1.6300    2.3600    0.0000 C   0  0  0
    3.0300    2.3300    0.0000 C   0  0  0
    3.7200    1.1200    0.0000 C   0  0  0
    3.0200    0.0000    0.0000 C   0  0  0
    3.7100   -1.2800    0.0000 C   0  0  0
    2.9900   -2.4800    0.0000 C   0  0  0
    1.6100   -2.4500    0.0000 C   0  0  0
    0.9200   -1.2600    0.0000 C   0  0  0
    1.6200    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  7 12  1
 12 13  2
  4 13  1
 10 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
  9 22  1
 22 23  2
 14 23  1
 18 23  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3654

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3697

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
298.2949

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3663
  MOLSOFT 08121118112D

  3  2  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.3394    1.3497    0.0000 S   0  0  0
  1  2  2
  2  3  2
M  END
> <Name>
Molecule3663

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3706

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
60.0751

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3664
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    6.5000    1.9500    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    5.2000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 S   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6391   -0.6002    0.0000 F   0  0  0
    2.6000   -1.2000    0.0000 F   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    1.3000    1.9500    0.0000 Cl  0  0  0
    0.2606    0.1503    0.0000 Br  0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  5  7  1
  8  5  1
  8  9  1
  8 10  1
  2 11  1
 11 12  2
 11 13  1
M  END
> <Name>
Molecule3664

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3707

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
298.53338

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3670
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -4.4471   -3.9306    0.0000 O   0  5  0
   -5.2518   -3.0404    0.0000 N   0  3  0
   -6.4250   -3.2926    0.0000 O   0  0  0
   -4.7900   -1.6200    0.0000 C   0  0  0
   -5.8200    0.1300    0.0000 C   0  0  0
   -4.6600    1.1400    0.0000 C   0  0  0
   -4.6600    2.7000    0.0000 C   0  0  0
   -3.3400    3.4400    0.0000 C   0  0  0
   -2.0200    2.7000    0.0000 C   0  0  0
   -2.0200    1.1400    0.0000 C   0  0  0
   -0.6700    0.3800    0.0000 C   0  0  0
    0.6700    1.1400    0.0000 C   0  0  0
    2.0000    0.3700    0.0000 C   0  0  0
    3.3400    1.1200    0.0000 C   0  0  0
    4.6800    0.3700    0.0000 C   0  0  0
    4.6800   -1.1200    0.0000 C   0  0  0
    3.3400   -1.9200    0.0000 C   0  0  0
    2.0000   -1.1500    0.0000 C   0  0  0
    0.6700   -1.9200    0.0000 C   0  0  0
   -0.6700   -1.1500    0.0000 C   0  0  0
   -2.0200   -1.9200    0.0000 C   0  0  0
   -3.3400   -1.1500    0.0000 C   0  0  0
   -3.3400    0.3800    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 13 18  1
 18 19  2
 19 20  1
 11 20  1
 20 21  2
 21 22  1
  4 22  1
 22 23  2
  6 23  1
 10 23  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3670

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3713

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
297.30683

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3672
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    7.1461   -2.8196    0.0000 N   0  0  0
    6.4437   -1.8466    0.0000 N   0  0  0
    4.9531   -1.9978    0.0000 C   0  0  0
    3.9511   -0.8815    0.0000 N   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0
    2.7343   -2.9815    0.0000 C   0  0  0
    4.2010   -3.2956    0.0000 S   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  3  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
M  END
> <Name>
Molecule3672

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3715

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
206.2675

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3675
  MOLSOFT 08121118112D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0031    3.0008    0.0000 N   0  0  0
    1.3039    3.7494    0.0000 C   0  0  0
    1.3092    5.2494    0.0000 C   0  0  0
    2.6108    5.9949    0.0000 C   0  0  0
    3.9072    5.2405    0.0000 C   0  0  0
    3.9020    3.7405    0.0000 C   0  0  0
    2.6004    2.9949    0.0000 C   0  0  0
    5.2111    5.9837    0.0000 N   0  3  0
    6.2474    5.3786    0.0000 O   0  0  0
    5.2173    7.1837    0.0000 O   0  5  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -3.0008    0.0000 C   0  0  0
   -1.2122   -3.8625    0.0000 N   0  0  0
   -0.7464   -5.2884    0.0000 N   0  0  0
    0.7536   -5.2860    0.0000 C   0  0  0
    1.6387   -6.4949    0.0000 N   0  0  0
    3.1308   -6.3335    0.0000 C   0  0  0
    3.6153   -5.2356    0.0000 O   0  0  0
    4.0175   -7.5444    0.0000 C   0  0  0
    5.5090   -7.3853    0.0000 C   0  0  0
    6.3927   -8.5974    0.0000 C   0  0  0
    5.7848   -9.9687    0.0000 C   0  0  0
    4.2933  -10.1279    0.0000 C   0  0  0
    3.4096   -8.9158    0.0000 C   0  0  0
    1.2149   -3.8587    0.0000 S   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  9 12  1
 12 13  2
 12 14  1
  4 15  1
 15 16  2
 15 17  1
 17 18  2
  2 18  1
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  1
 24 25  2
 24 26  1
 26 27  2
 27 28  1
 28 29  2
 29 30  1
 30 31  2
 26 31  1
 22 32  1
 19 32  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule3675

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3719

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
447.42342

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3677
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 F   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 F   0  0  0
    0.2609    1.3502    0.0000 F   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 F   0  0  0
    4.9391    1.3502    0.0000 F   0  0  0
    3.9000    1.9500    0.0000 F   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  5  7  1
  7  8  1
  7  9  1
  7 10  1
M  END
> <Name>
Molecule3677

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3721

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
166.02191

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3678
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    4.9336   -3.1588    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988   -1.5004    0.0000 C   0  0  0
   -3.6384   -0.9011    0.0000 F   0  0  0
   -2.5984   -2.7004    0.0000 F   0  0  0
   -3.6377   -2.1009    0.0000 F   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 11 13  1
 13 14  1
 13 15  1
 13 16  1
M  END
> <Name>
Molecule3678

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3722

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
232.20234

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3684
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 Cl  0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    4.9360   -1.3500    0.0000 Cl  0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
  9 11  2
 11 12  1
 12 13  2
  7 13  1
 13 14  1
 14 15  1
  5 15  1
 15 16  2
  2 16  1
M  END
> <Name>
Molecule3684

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3728

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
253.08084

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3689
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -8.8548    7.1583    0.0000 C   0  0  0
   -8.8446    5.9583    0.0000 N   0  0  0
  -10.1381    5.1973    0.0000 C   0  0  0
  -11.4445    5.9362    0.0000 C   0  0  0
  -12.7380    5.1752    0.0000 C   0  0  0
  -13.7723    4.5667    0.0000 N   0  0  0
   -7.5383    5.2194    0.0000 C   0  0  0
   -6.2443    5.9781    0.0000 C   0  0  0
   -4.9402    5.2369    0.0000 C   0  0  0
   -4.9300    3.7369    0.0000 C   0  0  0
   -6.2240    2.9782    0.0000 C   0  0  0
   -7.5281    3.7194    0.0000 C   0  0  0
   -3.6267    2.9927    0.0000 N   0  0  0
   -3.6187    1.4919    0.0000 N   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 S   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  3
  2  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 10 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  1
 18 22  1
 22 23  2
 15 23  1
M  END
> <Name>
Molecule3689

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3733

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
321.3995

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3694
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -4.9494    0.9039    0.0000 O   0  0  0
   -3.9091    1.5019    0.0000 N   0  0  0
   -3.9067    3.0027    0.0000 C   0  0  0
   -4.9447    3.6050    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  8 13  1
 13 14  2
  5 14  1
M  END
> <Name>
Molecule3694

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3738

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.19465

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3698
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.0907   -2.3426    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
   -3.6217    1.4865    0.0000 N   0  3  0
   -4.6560    0.8780    0.0000 O   0  0  0
   -3.6319    2.6865    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  2 10  1
  5 10  1
  7 11  1
 11 12  2
 11 13  1
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule3698

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3742

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
177.16008

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3699
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -3.0008    0.0000 C   0  0  0
   -1.2978   -3.7529    0.0000 C   0  0  0
   -1.2955   -5.2529    0.0000 C   0  0  0
    0.0048   -6.0009    0.0000 C   0  0  0
    1.3026   -5.2488    0.0000 C   0  0  0
    1.3002   -3.7488    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
M  END
> <Name>
Molecule3699

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3743

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
184.23378

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3702
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.5630    1.2216    0.0000 C   0  0  0
    2.5625    0.0216    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 P   0  0  0
    1.2628   -2.2303    0.0000 N   0  0  0
    2.3015   -2.8311    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 P   0  0  0
    1.2999    2.2084    0.0000 N   0  0  0
    2.3394    1.6089    0.0000 C   0  0  0
   -1.3002    2.2087    0.0000 N   0  0  0
   -1.3011    3.4087    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 P   0  0  0
   -2.5625    0.0216    0.0000 N   0  0  0
   -2.5630    1.2216    0.0000 C   0  0  0
   -1.2627   -2.2304    0.0000 N   0  0  0
   -2.3015   -2.8311    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  1
  7  8  1
  8  9  1
  7 10  1
 10 11  1
  7 12  1
 12 13  1
 13 14  1
 14 15  1
 13 16  1
 16 17  1
 13 18  1
  3 18  1
M  END
> <Name>
Molecule3702

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3746

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
321.28398

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3704
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -5.2083   -6.9684    0.0000 C   0  0  0
   -5.1832   -5.7686    0.0000 C   0  0  0
   -3.8685   -5.0447    0.0000 O   0  0  0
   -3.8372   -3.5442    0.0000 C   0  0  0
   -4.8639   -2.9229    0.0000 O   0  0  0
   -2.5225   -2.8202    0.0000 N   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 N   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 12 17  1
 17 18  2
 18 19  1
  7 19  1
 11 19  2
M  END
> <Name>
Molecule3704

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3748

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
255.27191

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3708
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    2.5159    3.8000    0.0000 C   0  0  0
    2.5200    2.6000    0.0000 C   0  0  3
    1.2600    1.8600    0.0000 C   0  0  3
    1.2600    0.4000    0.0000 C   0  0  0
    0.0000   -0.3300    0.0000 N   0  0  0
   -1.2800    0.4000    0.0000 C   0  0  0
   -2.5200   -0.3300    0.0000 C   0  0  0
   -3.7800    0.4000    0.0000 C   0  0  0
   -3.7800    1.8600    0.0000 C   0  0  0
   -2.5200    2.6000    0.0000 C   0  0  0
   -1.2800    1.8600    0.0000 C   0  0  0
    2.5200   -0.3300    0.0000 N   0  0  0
    2.5159   -1.5300    0.0000 C   0  0  0
    3.8000    0.4000    0.0000 C   0  0  0
    5.0500   -0.3600    0.0000 C   0  0  0
    5.0377   -1.5599    0.0000 C   0  0  0
    6.3600    0.4000    0.0000 C   0  0  0
    6.3600    1.8600    0.0000 C   0  0  0
    5.0500    2.5700    0.0000 C   0  0  0
    3.8000    1.8600    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  3 11  1
  6 11  1
  4 12  1
 12 13  1
 12 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  2
 18 19  1
 19 20  2
  2 20  1
 14 20  1
M  END
> <Name>
Molecule3708

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3752

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
262.34891

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3710
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
    9.0999    1.9500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 O   0  0  0
   11.4393    0.5997    0.0000 C   0  0  0
    5.2030   -1.5008    0.0000 N   0  0  0
    6.2431   -2.0994    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  1
  5 12  1
 12 13  2
M  END
> <Name>
Molecule3710

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3754

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
188.22424

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3711
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule3711

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3755

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
172.5691

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3713
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 N   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 S   0  0  0
    0.0000    2.7767    0.0000 C   0  0  0
    1.1393    3.7252    0.0000 O   0  0  0
    0.5656    5.1112    0.0000 C   0  0  0
   -0.9298    4.9939    0.0000 C   0  0  0
   -1.2803    3.5354    0.0000 C   0  0  0
    1.3461    6.3901    0.0000 N   0  3  0
    0.7722    7.4440    0.0000 O   0  0  0
    2.5457    6.3605    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  2  6  1
  4  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
  7 11  2
  9 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule3713

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3757

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
210.20984

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3717
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -2.4342   -3.4180    0.0000 O   0  0  0
   -2.9638   -2.3413    0.0000 N   0  0  0
   -2.1400   -1.1100    0.0000 N   0  0  0
   -1.8200    0.3600    0.0000 C   0  0  0
   -0.4900    1.0900    0.0000 N   0  0  0
   -0.2600    2.5200    0.0000 C   0  0  0
    0.3000   -0.3100    0.0000 N   0  0  0
    1.5500   -0.9300    0.0000 C   0  0  0
    2.2200    0.5600    0.0000 N   0  0  0
    0.9700    0.4500    0.0000 C   0  0  0
    3.4259    1.4225    0.0000 N   0  0  0
    3.3094    2.6169    0.0000 O   0  0  0
   -1.1000   -0.3800    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
  5 10  1
  9 11  1
 11 12  2
  7 13  1
  3 13  1
M  END
> <Name>
Molecule3717

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3761

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
186.1719

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
4

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3718
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9314    5.0207    0.0000 N   0  0  0
    4.5216    3.9759    0.0000 N   0  0  0
    3.7608    2.6840    0.0000 C   0  0  0
    4.3876    1.3661    0.0000 N   0  0  0
    3.2465    0.3214    0.0000 C   0  0  0
    3.2465   -1.1732    0.0000 C   0  0  0
    1.9447   -1.9125    0.0000 C   0  0  0
    0.6429   -1.1732    0.0000 C   0  0  0
   -0.6429   -1.9125    0.0000 N   0  0  0
   -1.9447   -1.1732    0.0000 C   0  0  0
   -3.2465   -1.9125    0.0000 C   0  0  0
   -4.5483   -1.1732    0.0000 C   0  0  0
   -4.5483    0.3214    0.0000 C   0  0  0
   -3.2465    1.0768    0.0000 C   0  0  0
   -1.9447    0.3214    0.0000 C   0  0  0
   -0.6429    1.0768    0.0000 C   0  0  0
   -0.6396    2.2768    0.0000 O   0  0  0
    0.6429    0.3214    0.0000 C   0  0  0
    1.9447    1.0768    0.0000 C   0  0  0
    2.2822    2.5875    0.0000 S   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  1
 16 18  2
  8 18  1
 18 19  1
  5 19  2
 19 20  1
  3 20  1
M  END
> <Name>
Molecule3718

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3762

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
282.3204

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3724
  MOLSOFT 08121118112D

 33 38  0  0  0  0  0  0  0  0999 V2000
   -0.2313   -6.0741    0.0000 C   0  0  0
   -0.2188   -4.8742    0.0000 O   0  0  0
   -1.5100   -4.1100    0.0000 C   0  0  0
   -2.8300   -4.8700    0.0000 C   0  0  0
   -4.1600   -4.1100    0.0000 C   0  0  0
   -4.1600   -2.5400    0.0000 C   0  0  0
   -2.8300   -1.7800    0.0000 C   0  0  0
   -1.5100   -2.5400    0.0000 C   0  0  0
   -0.1100   -1.7000    0.0000 C   0  0  0
   -0.1100   -0.1800    0.0000 C   0  0  0
    0.8700    1.3000    0.0000 N   0  0  0
    2.3704    1.3318    0.0000 C   0  0  3
    3.0560   -0.0043    0.0000 O   0  0  0
    4.5544   -0.0745    0.0000 C   0  0  3
    5.2404   -1.4094    0.0000 C   0  0  0
    4.5910   -2.4185    0.0000 O   0  0  0
    5.3644    1.1880    0.0000 C   0  0  3
    6.5631    1.1318    0.0000 O   0  0  0
    4.6760    2.5207    0.0000 C   0  0  3
    5.3240    3.5307    0.0000 O   0  0  0
    3.1776    2.5909    0.0000 C   0  0  3
    2.6268    3.6570    0.0000 O   0  0  0
    0.0000    2.5000    0.0000 C   0  0  0
    0.3750    3.6399    0.0000 O   0  0  0
   -1.5100    2.0200    0.0000 C   0  0  0
   -2.8300    2.7800    0.0000 C   0  0  0
   -4.1600    2.0600    0.0000 C   0  0  0
   -5.6300    2.5000    0.0000 O   0  0  0
   -6.5200    1.3000    0.0000 C   0  0  0
   -5.6300    0.0100    0.0000 O   0  0  0
   -4.1600    0.4900    0.0000 C   0  0  0
   -2.8300   -0.2600    0.0000 C   0  0  0
   -1.5100    0.4900    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
 10 11  1
 12 11  1
 12 13  1
 14 13  1
 14 15  1
 15 16  1
 14 17  1
 17 18  1
 17 19  1
 19 20  1
 19 21  1
 12 21  1
 21 22  1
 11 23  1
 23 24  2
 23 25  1
 25 26  2
 26 27  1
 27 28  1
 28 29  1
 29 30  1
 30 31  1
 27 31  2
 31 32  1
  7 32  1
 32 33  2
 10 33  1
 25 33  1
M  END
> <Name>
Molecule3724

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3768

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
455.41413

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3726
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -6.0764    0.9629    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 N   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -1.0666   -3.0480    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  3
   -3.7393   -3.0483    0.0000 O   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  3
   -6.0802   -1.6113    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  6 15  1
 10 15  1
  7 16  1
 16 17  1
 16 18  2
  4 18  1
 19 18  1
 19 20  1
 19 21  1
 21  2  1
 21 22  1
M  END
> <Name>
Molecule3726

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3770

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
291.34377

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3728
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 Cl  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.0432    3.5993    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -2.5955   -2.7031    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  5  8  1
  8  9  1
  9 10  1
 10 11  1
  9 12  1
  3 12  1
M  END
> <Name>
Molecule3728

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3772

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
235.49286

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3729
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 F   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
M  END
> <Name>
Molecule3729

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3773

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
147.14904

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3732
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -4.8946    8.1244    0.0000 C   0  0  0
   -3.8593    7.5176    0.0000 N   0  0  0
   -2.8164    8.1111    0.0000 C   0  0  0
   -3.8683    6.0168    0.0000 C   0  0  0
   -2.5735    5.2578    0.0000 C   0  0  0
   -2.5824    3.7570    0.0000 N   0  0  0
   -1.2876    2.9981    0.0000 S   0  0  0
   -1.2799    4.1981    0.0000 O   0  0  0
   -0.2446    3.5916    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  2
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 10 19  1
 14 19  1
M  END
> <Name>
Molecule3732

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3776

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
279.35798

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3738
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 S   0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0
   -2.5986    0.3004    0.0000 O   0  0  0
   -2.5998    3.0012    0.0000 N   0  0  0
   -3.8993    3.7504    0.0000 N   0  0  0
   -3.9002    5.2504    0.0000 C   0  0  0
   -2.6017    6.0012    0.0000 C   0  0  0
   -1.3022    5.2521    0.0000 C   0  0  0
   -0.2633    5.8527    0.0000 Cl  0  0  0
   -1.3012    3.7521    0.0000 C   0  0  0
   -0.2616    3.1527    0.0000 O   0  0  0
   -2.6024    7.2012    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  8 10  2
  8 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 15 17  1
 11 17  1
 17 18  2
 14 19  1
M  END
> <Name>
Molecule3738

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3782

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
319.16382

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3740
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -3.5737   -3.3991    0.0000 C   0  0  0
   -2.5225   -2.8202    0.0000 C   0  0  0
   -1.4959   -3.4415    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -4.7428   -1.1993    0.0000 N   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
  4 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  9 17  1
 12 17  1
M  END
> <Name>
Molecule3740

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3784

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
223.31288

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3743
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 P   0  0  0
    1.5548   -3.6021    0.0000 S   0  0  0
    2.5903   -4.5339    0.0000 O   0  0  0
    1.2886   -5.2810    0.0000 C   0  0  0
    1.2848   -6.4810    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 S   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 13 16  1
 16 17  2
 16 18  1
M  END
> <Name>
Molecule3743

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3787

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
308.35404

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3744
  MOLSOFT 08121118112D

 20 20  0  0  0  0  0  0  0  0999 V2000
    6.2253   -8.1139    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    1.2956   -3.7547    0.0000 O   0  0  0
    1.2951   -5.2556    0.0000 C   0  0  0
    0.2561   -5.8559    0.0000 O   0  0  0
    2.3344   -5.8556    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.6387    0.8962    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
  6 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  1
 16 19  1
 19 20  2
 13 20  1
M  END
> <Name>
Molecule3744

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3788

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
281.30436

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3752
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
  7 13  1
 13 14  1
 14 15  1
 14 16  2
  5 16  1
 16 17  1
  2 17  2
M  END
> <Name>
Molecule3752

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3796

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
222.28505

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3753
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 F   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 F   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 F   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 F   0  0  0
    3.9000    1.9500    0.0000 F   0  0  0
    4.9391    1.3502    0.0000 F   0  0  0
  1  2  1
  2  3  1
  4  2  1
  4  5  1
  4  6  1
  6  7  1
  6  8  1
  6  9  1
M  END
> <Name>
Molecule3753

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3797

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.03839

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3754
  MOLSOFT 08121118112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0031   -3.0008    0.0000 C   0  0  3
   -1.0351   -3.6026    0.0000 O   0  0  0
    1.3039   -3.7494    0.0000 C   0  0  0
    2.6532   -3.1236    0.0000 N   0  0  0
    3.6607   -4.2349    0.0000 C   0  0  0
    2.9152   -5.5365    0.0000 C   0  0  0
    3.5322   -6.9018    0.0000 N   0  3  0
    4.7263   -7.0214    0.0000 O   0  0  0
    2.8320   -7.8763    0.0000 O   0  5  0
    1.4469   -5.2297    0.0000 N   0  0  0
    0.5532   -6.0305    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 C   0  0  0
   -2.5996    2.7004    0.0000 C   0  0  0
   -3.6378    0.9001    0.0000 C   0  0  0
   -3.6383    2.0999    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
  9  8  1
  9 10  1
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 15 17  1
 14 18  1
 11 18  1
 18 19  1
  5 20  1
 20 21  1
 20 22  1
 20 23  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule3754

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3798

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
319.35563

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3757
  MOLSOFT 08121118112D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.8969    0.4545    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    4.9395   -1.3433    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.6003   -1.4978    0.0000 N   0  0  0
   -3.8990   -0.7455    0.0000 N   0  0  0
   -5.2003   -1.4932    0.0000 C   0  0  0
   -5.2004   -2.9933    0.0000 C   0  0  0
   -6.4995   -3.7433    0.0000 C   0  0  0
   -7.7985   -2.9932    0.0000 C   0  0  0
   -7.7985   -1.4932    0.0000 C   0  0  0
   -9.0997   -0.7455    0.0000 N   0  0  0
  -10.3984   -1.4977    0.0000 C   0  0  0
  -11.4389   -0.8998    0.0000 O   0  0  0
  -10.3964   -2.6977    0.0000 C   0  0  0
   -6.4994   -0.7433    0.0000 C   0  0  0
   -6.4994    0.4567    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 17 18  1
 18 19  2
 18 20  1
 16 21  2
 12 21  1
 21 22  1
  9 23  2
  5 23  1
 23 24  1
M  END
> <Name>
Molecule3757

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
2

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3801

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
324.37699

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3760
  MOLSOFT 08121118112D

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.2455   -2.1211    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.9414   -0.8892    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  3
    0.0031    2.7742    0.0000 C   0  0  0
   -1.0351    3.3760    0.0000 O   0  0  0
    1.3039    3.5228    0.0000 N   0  0  0
    1.3070    5.0236    0.0000 C   0  0  0
    2.6079    5.7721    0.0000 C   0  0  0
    2.6110    7.2730    0.0000 C   0  0  0
    3.9118    8.0215    0.0000 C   0  0  0
    3.9149    9.5223    0.0000 C   0  0  0
    5.2157   10.2709    0.0000 C   0  0  0
    5.2188   11.7717    0.0000 C   0  0  0
    6.5197   12.5202    0.0000 C   0  0  0
    6.5228   14.0211    0.0000 C   0  0  0
    7.8236   14.7696    0.0000 C   0  0  0
    7.8267   16.2704    0.0000 C   0  0  0
    9.1276   17.0190    0.0000 C   0  0  0
    9.1300   18.2190    0.0000 O   0  0  0
   10.1657   16.4171    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -1.4454    1.5717    0.0000 C   0  0  0
   -2.0933   -0.4218    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
   -1.4553   -2.0031    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  5  4  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  2
 20 22  1
  5 23  1
 23 24  1
 23 25  1
 23 26  1
  2 26  1
 26 27  1
M  END
> <Name>
Molecule3760

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3804

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
384.5533

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3761
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.7766    2.9348    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
   -4.5563    2.3639    0.0000 O   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  1
  9 10  1
  4 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 14 19  1
 19 20  2
  2 20  1
 11 20  1
M  END
> <Name>
Molecule3761

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3805

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
260.32973

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3764
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    5.2000    2.7000    0.0000 C   0  0  0
    5.2000    1.5000    0.0000 C   0  0  3
    3.9000    0.7500    0.0000 C   0  0  0
    2.6000    1.5000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 N   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  3
  2  7  1
  7  8  3
M  END
> <Name>
Molecule3764

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3808

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
108.14112

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3767
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -2.3427   -5.8000    0.0000 C   0  0  0
   -1.3008   -6.3954    0.0000 C   0  0  0
   -1.3259   -7.5951    0.0000 C   0  0  0
    0.1991   -6.3834    0.0000 O   0  0  0
   -0.5605   -5.1818    0.0000 C   0  0  3
   -0.5694   -3.6810    0.0000 C   0  0  0
    0.7255   -2.9221    0.0000 O   0  0  0
    0.7168   -1.4214    0.0000 C   0  0  0
    1.9924   -0.6682    0.0000 C   0  0  0
    3.3044   -1.4214    0.0000 C   0  0  0
    4.6043   -0.6682    0.0000 C   0  0  0
    4.6043    0.8382    0.0000 C   0  0  0
    5.6440    1.4374    0.0000 O   0  0  0
    3.3044    1.5915    0.0000 O   0  0  0
    1.9924    0.8382    0.0000 C   0  0  0
    0.7168    1.5915    0.0000 C   0  0  0
   -0.5831    0.8382    0.0000 C   0  0  0
   -2.0045    1.2999    0.0000 O   0  0  0
   -2.8792    0.0850    0.0000 C   0  0  0
   -2.0045   -1.1298    0.0000 C   0  0  0
   -0.5831   -0.6682    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  5  4  1
  5  2  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 12 14  1
 14 15  1
  9 15  1
 15 16  2
 16 17  1
 17 18  1
 18 19  1
 19 20  2
 20 21  1
  8 21  1
 17 21  2
M  END
> <Name>
Molecule3767

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3811

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
286.27936

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3770
  MOLSOFT 08121118112D

 38 39  0  0  0  0  0  0  0  0999 V2000
    6.2253   -8.1139    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 O   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    2.8509   -5.8560    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -6.5018    3.7420    0.0000 N   0  0  0
   -7.7993    2.9876    0.0000 N   0  0  0
   -9.1017    3.7333    0.0000 C   0  0  0
  -10.3992    2.9790    0.0000 C   0  0  0
  -10.3952    1.7790    0.0000 O   0  0  0
  -11.7017    3.7246    0.0000 O   0  0  0
  -12.9992    2.9703    0.0000 C   0  0  0
  -14.0406    3.5665    0.0000 C   0  0  0
   -9.1037    5.2341    0.0000 C   0  0  0
  -10.1438    5.8325    0.0000 O   0  0  0
   -7.8053    5.9870    0.0000 O   0  0  0
   -7.8073    7.4878    0.0000 C   0  0  0
   -6.7692    8.0898    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
    5.1929   -3.0062    0.0000 C   0  0  0
    6.2321   -3.6062    0.0000 O   0  0  0
    5.1933   -1.5053    0.0000 O   0  0  0
    6.4928   -0.7545    0.0000 C   0  0  0
    6.4932    0.4455    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 12 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 22 24  1
 24 25  1
 25 26  1
 21 27  1
 27 28  2
 27 29  1
 29 30  1
 30 31  1
 18 32  1
 32 33  2
 15 33  1
  6 34  1
 34 35  2
 34 36  1
 36 37  1
 37 38  1
M  END
> <Name>
Molecule3770

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3814

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
526.53839

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3772
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.6000   -1.2000    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 C   0  0  0
    3.9031    2.2508    0.0000 C   0  0  0
    4.9431    2.8494    0.0000 O   0  0  0
    2.8649    2.8526    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  5  2  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  5 10  1
 10 11  2
 10 12  1
M  END
> <Name>
Molecule3772

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3816

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
174.1546

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3775
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -5.1981   -1.4978    0.0000 C   0  0  0
   -6.2364   -0.8963    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  2
 13 15  1
  4 15  2
 15 16  1
 16 17  1
 16 18  2
  2 18  1
 18 19  1
 19 20  2
M  END
> <Name>
Molecule3775

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3819

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.22101

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3779
  MOLSOFT 08121118112D

 20 19  0  0  0  0  0  0  0  0999 V2000
    4.7196   -4.3590    0.0000 C   0  0  0
    5.3501   -3.2950    0.0000 C   0  0  0
    4.7436   -2.2171    0.0000 C   0  0  0
    4.1134   -3.2810    0.0000 C   0  0  0
    6.8969   -3.3116    0.0000 O   0  0  0
    7.6856   -1.9808    0.0000 C   0  0  0
    7.0790   -0.9029    0.0000 O   0  0  0
    9.2323   -1.9974    0.0000 N   0  0  0
   10.0210   -0.6667    0.0000 C   0  0  3
   11.5677   -0.6833    0.0000 C   0  0  0
    9.2651    0.6829    0.0000 C   0  0  0
    8.0285    0.6988    0.0000 O   0  0  0
   10.0552    2.0129    0.0000 O   0  0  0
    9.2994    3.3624    0.0000 C   0  0  0
    9.9311    4.4257    0.0000 C   0  0  0
    8.0627    3.3783    0.0000 C   0  0  0
    8.6945    4.4413    0.0000 C   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  2
  6  8  1
  9  8  1
  9 10  1
  9 11  1
 11 12  2
 11 13  1
 13 14  1
 14 15  1
 14 16  1
 14 17  1
 10 19  1
 18 19  2
 18 20  2
M  CHG  2  18   1  20  -1
M  END
> <Name>
Molecule3779

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3823

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
286.32748

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3782
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  6  8  1
  8  9  1
  8 10  2
  2 10  1
M  END
> <Name>
Molecule3782

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3826

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
134.21815

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3784
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9031    2.2508    0.0000 C   0  0  0
    4.9431    2.8494    0.0000 Cl  0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  5  8  1
  8  9  2
  4 10  1
M  END
> <Name>
Molecule3784

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3828

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
182.98945

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3785
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  8 10  1
  4 10  1
 10 11  2
  7 12  1
M  END
> <Name>
Molecule3785

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3829

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
207.01416

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3786
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    5.3028   -4.5970    0.0000 Cl  0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.4530   -2.0330    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -3.3560    1.3452    0.0000 Cl  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
 14 15  1
  6 15  2
  9 15  1
M  END
> <Name>
Molecule3786

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3830

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
261.12774

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3787
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  7  9  2
  9 10  1
 10 11  1
 10 12  2
  4 12  1
 12 13  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3787

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3831

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
260.88964

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3789
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
    4.6976   -1.0012    0.0000 O   0  0  0
    4.0872    0.0320    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
  3 11  1
M  END
> <Name>
Molecule3789

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3833

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
148.16192

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3791
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
    0.0031   -3.0008    0.0000 C   0  0  0
   -1.0351   -3.6026    0.0000 O   0  0  0
    1.3039   -3.7494    0.0000 C   0  0  0
    1.3092   -5.2494    0.0000 C   0  0  0
    2.6108   -5.9949    0.0000 C   0  0  0
    3.9073   -5.2404    0.0000 C   0  0  0
    3.9021   -3.7404    0.0000 C   0  0  0
    2.6004   -2.9949    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 N   0  0  0
   -1.0432    3.5993    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  2  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
  4 17  1
 17 18  2
M  END
> <Name>
Molecule3791

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3835

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
247.29298

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3793
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -6.2352    0.9050    0.0000 O   0  0  0
   -5.1950    1.5032    0.0000 C   0  0  0
   -5.1933    2.7032    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -4.9360   -1.3500    0.0000 O   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -2.5978    2.7002    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
 17 18  2
 17 19  1
  8 19  1
 19 20  2
  4 20  1
 20 21  1
M  END
> <Name>
Molecule3793

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3837

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
284.22042

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3794
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  1
  7  9  2
  2  9  1
  9 10  1
  6 11  1
 11 12  2
 11 13  1
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule3794

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3838

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
181.19184

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3796
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.9752   -5.7969    0.0000 C   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0
    6.3952   -3.7615    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.4530   -2.0330    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.3560   -1.3452    0.0000 Cl  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 14 16  2
 16 17  1
  8 17  2
 11 17  1
M  END
> <Name>
Molecule3796

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3840

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.76242

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3798
  MOLSOFT 08121118112D

  3  2  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.3394    0.1503    0.0000 N   0  0  0
  1  2  1
  2  3  1
M  END
> <Name>
Molecule3798

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3842

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
46.07174

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3801
  MOLSOFT 08121118112D

 30 32  0  0  0  0  0  0  0  0999 V2000
  -13.8155  -16.9822    0.0000 C   0  0  0
  -12.7774  -16.3803    0.0000 C   0  0  0
  -12.7792  -14.8794    0.0000 C   0  0  0
  -11.4808  -14.1266    0.0000 C   0  0  0
  -11.4826  -12.6258    0.0000 C   0  0  0
  -10.1843  -11.8730    0.0000 C   0  0  0
  -10.1861  -10.3722    0.0000 C   0  0  0
   -8.8877   -9.6194    0.0000 C   0  0  0
   -8.8895   -8.1186    0.0000 C   0  0  0
   -7.5912   -7.3658    0.0000 C   0  0  0
   -7.5930   -5.8649    0.0000 C   0  0  0
   -6.2946   -5.1121    0.0000 C   0  0  0
   -6.2964   -3.6113    0.0000 C   0  0  0
   -4.9980   -2.8585    0.0000 C   0  0  0
   -3.9579   -3.4569    0.0000 O   0  0  0
   -4.9998   -1.3577    0.0000 N   0  0  0
   -6.0400   -0.7593    0.0000 O   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 14 16  1
 16 17  1
 16 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  1
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 27 28  1
 28 29  2
 21 29  1
 24 29  1
 22 30  2
 18 30  1
M  END
> <Name>
Molecule3801

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3846

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
407.58818

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3815
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
    1.5868    2.9526    0.0000 Cl  0  0  0
    1.7200    1.7600    0.0000 C   0  0  0
    2.8456    1.3442    0.0000 Cl  0  0  0
    0.3600    1.0700    0.0000 C   0  0  0
    0.2714    2.2667    0.0000 Cl  0  0  0
   -1.3100    1.0700    0.0000 C   0  0  3
   -2.3150    1.7257    0.0000 Cl  0  0  0
   -1.3100   -0.5100    0.0000 C   0  0  0
   -2.4898   -0.2907    0.0000 Cl  0  0  0
   -1.8600   -1.9100    0.0000 C   0  0  0
   -2.7047   -2.7623    0.0000 O   0  0  0
   -0.4300   -1.3200    0.0000 C   0  0  0
   -0.5903   -2.5093    0.0000 Cl  0  0  0
    1.2100   -1.3100    0.0000 C   0  0  3
    1.8608   -2.3182    0.0000 Cl  0  0  0
    1.2100    0.3100    0.0000 C   0  0  0
    2.3955    0.1240    0.0000 Cl  0  0  0
   -0.4400    0.3100    0.0000 C   0  0  3
   -1.6347    0.4222    0.0000 Cl  0  0  0
    0.3500   -0.5100    0.0000 C   0  0  3
    1.5457   -0.4085    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  4  6  1
  6  7  1
  6  8  1
  8  9  1
  8 10  1
 10 11  2
 10 12  1
 12 13  1
 12 14  1
 14 15  1
 14 16  1
  2 16  1
 16 17  1
 16 18  1
  6 18  1
 12 18  1
 18 19  1
 14 20  1
  4 20  1
  8 20  1
 20 21  1
M  END
> <Name>
Molecule3815

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3860

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
490.6364

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
29

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3817
  MOLSOFT 08121118112D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -7.7897    1.7830    0.0000 O   0  0  0
   -7.7955    2.9830    0.0000 C   0  0  0
   -6.4999    3.7406    0.0000 C   0  0  3
   -5.1983    2.9951    0.0000 O   0  0  0
   -3.9017    3.7496    0.0000 C   0  0  3
   -2.6009    3.0010    0.0000 O   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    2.6015    2.7002    0.0000 O   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -3.9070    5.2496    0.0000 C   0  0  3
   -2.8699    5.8532    0.0000 O   0  0  0
   -5.2086    5.9951    0.0000 C   0  0  3
   -5.2128    7.1951    0.0000 O   0  0  0
   -6.5051    5.2406    0.0000 C   0  0  3
   -7.5464    5.8370    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  1
 18 20  2
 14 20  1
 20 21  1
 21 22  2
 21 23  1
  7 23  1
 11 23  2
  5 24  1
 24 25  1
 24 26  1
 26 27  1
 26 28  1
  3 28  1
 28 29  1
M  END
> <Name>
Molecule3817

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3862

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
402.35151

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3818
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  2
  4 10  1
M  END
> <Name>
Molecule3818

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3863

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
137.17903

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3827
  MOLSOFT 08121118112D

 25 30  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    1.2963    2.2453    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -5.1962    1.5000    0.0000 C   0  0  0
   -5.1962    3.0000    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  0
   -3.8971    5.2500    0.0000 C   0  0  0
   -5.1962    6.0000    0.0000 C   0  0  0
   -5.1962    7.5000    0.0000 C   0  0  0
   -3.8971    8.2500    0.0000 C   0  0  0
   -2.5981    7.5000    0.0000 C   0  0  0
   -2.5981    6.0000    0.0000 C   0  0  0
   -1.2991    5.2500    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 19 20  1
 20 21  2
 21 22  1
 13 22  1
 22 23  2
  6 23  1
 10 23  1
 24  7  1
  2 24  1
 24 25  1
M  END
> <Name>
Molecule3827

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3872

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
328.36064

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3832
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    5.1876   -6.0124    0.0000 C   0  0  0
    5.1824   -7.5124    0.0000 C   0  0  0
    3.8808   -8.2579    0.0000 C   0  0  0
    2.5844   -7.5034    0.0000 C   0  0  0
    2.5895   -6.0034    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
  8 16  1
 16 17  2
  5 17  1
  2 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
M  END
> <Name>
Molecule3832

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3877

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
300.35054

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3834
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
M  END
> <Name>
Molecule3834

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3879

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
84.15948

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3835
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
  8 17  1
 17 18  2
  5 18  1
M  END
> <Name>
Molecule3835

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3880

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
237.2964

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3836
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 F   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Cl  0  0  0
    0.2609    1.3502    0.0000 Cl  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 F   0  0  0
    3.6394    0.5997    0.0000 Cl  0  0  0
    3.6391   -0.6002    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  5  7  1
  5  8  1
M  END
> <Name>
Molecule3836

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3881

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
203.8302

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
10

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3838
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -4.4670   -2.1497    0.0000 O   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  3
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 N   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  3
   -2.1368   -3.4973    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  5 14  1
  9 14  1
 15  6  1
  2 15  1
 15 16  1
M  END
> <Name>
Molecule3838

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3883

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
213.23193

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3842
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  3
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.7876   -1.5212    0.0000 O   0  0  0
   -7.7817   -2.7212    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -2.6061    2.9986    0.0000 C   0  0  0
   -3.6472    3.5953    0.0000 Cl  0  0  0
   -2.6100    4.1985    0.0000 Cl  0  0  0
   -1.5689    3.6022    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  9  6  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 13 16  1
 16 17  2
 10 17  1
  9 18  1
 18 19  1
 18 20  1
 18 21  1
M  END
> <Name>
Molecule3842

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3887

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
345.6481

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3847
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 N   0  3  0
    3.9000    1.9500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  4  6  1
M  CHG  2   4   1   6  -1
M  END
> <Name>
Molecule3847

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3893

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
88.10842

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3849
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 C   0  0  0
   -3.6378    0.9001    0.0000 C   0  0  0
   -3.6383    2.0999    0.0000 C   0  0  0
   -2.5998    3.0012    0.0000 O   0  0  0
   -3.6390    3.6012    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  2  7  1
  5  8  1
  8  9  1
  8 10  1
  8 11  1
 11 12  1
M  END
> <Name>
Molecule3849

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3895

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
172.2646

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3851
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  3
   -2.5978    1.5002    0.0000 C   0  0  3
   -2.5978    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -4.9360   -1.3500    0.0000 O   0  0  0
    5.1981    1.4978    0.0000 N   0  3  0
    6.2364    0.8963    0.0000 O   0  0  0
    5.2002    2.6978    0.0000 O   0  5  0
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  2
  5 14  1
 14 15  1
 15 16  1
  2 16  1
 16 17  2
  9 18  1
 18 19  2
 18 20  1
M  CHG  2  18   1  20  -1
M  END
> <Name>
Molecule3851

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3897

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
273.24084

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3856
  MOLSOFT 08121118112D

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.7998    0.0000    0.0000 C   0  0  0
   22.0998    0.7500    0.0000 C   0  0  0
   22.0998    1.9500    0.0000 O   0  0  0
   23.3998    0.0000    0.0000 O   0  0  0
   24.4392    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  2
 18 20  1
 20 21  1
M  END
> <Name>
Molecule3856

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3902

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
296.48794

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3861
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.3877   -3.5218    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.4530   -2.0330    0.0000 O   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    5.3028   -4.5970    0.0000 Cl  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  2  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
  7 15  2
 10 15  1
M  END
> <Name>
Molecule3861

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3907

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.70926

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3862
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -9.9141   12.5680    0.0000 C   0  0  0
   -8.8720   11.9729    0.0000 C   0  0  0
   -8.8640   10.4721    0.0000 C   0  0  0
   -7.5607    9.7279    0.0000 C   0  0  0
   -7.5527    8.2271    0.0000 C   0  0  0
   -6.2494    7.4828    0.0000 C   0  0  0
   -6.2413    5.9820    0.0000 C   0  0  0
   -4.9380    5.2378    0.0000 C   0  0  0
   -4.9300    3.7369    0.0000 S   0  0  0
   -5.9662    3.1317    0.0000 O   0  0  0
   -3.6267    2.9927    0.0000 C   0  0  3
   -2.5905    3.5979    0.0000 C   0  0  0
   -3.6187    1.4919    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 11  9  1
 11 12  1
 11 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 17 21  1
 21 22  2
 14 22  1
M  END
> <Name>
Molecule3862

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3908

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
324.47811

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3863
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
M  END
> <Name>
Molecule3863

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3909

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
112.16958

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3867
  MOLSOFT 08121118112D

 25 29  0  0  0  0  0  0  0  0999 V2000
    1.0826    4.4659    0.0000 C   0  0  0
    1.4177    3.3136    0.0000 O   0  0  0
    0.3800    2.2300    0.0000 C   0  0  0
   -1.1000    2.6000    0.0000 C   0  0  0
   -2.1700    1.4900    0.0000 C   0  0  0
   -3.7200    1.5500    0.0000 O   0  0  0
   -4.2600    0.1100    0.0000 C   0  0  3
   -5.5400   -0.7500    0.0000 O   0  0  0
   -5.0900   -2.2300    0.0000 C   0  0  0
   -3.5500   -2.2900    0.0000 C   0  0  0
   -3.0300   -0.8400    0.0000 C   0  0  3
   -1.7500    0.0300    0.0000 C   0  0  0
   -0.2500   -0.3400    0.0000 C   0  0  0
    0.1600   -1.8300    0.0000 O   0  0  0
    1.6600   -2.2000    0.0000 C   0  0  0
    1.9900   -3.3537    0.0000 O   0  0  0
    2.7400   -1.0900    0.0000 C   0  0  0
    2.2900    0.3700    0.0000 C   0  0  0
    3.5900    1.2300    0.0000 C   0  0  3
    3.6294    2.4294    0.0000 Cl  0  0  0
    4.8000    0.3100    0.0000 C   0  0  3
    5.9509    0.6498    0.0000 Cl  0  0  0
    4.2800   -1.1300    0.0000 C   0  0  0
    4.9567   -2.1210    0.0000 O   0  0  0
    0.8000    0.7300    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  9 10  2
 11 10  1
  7 11  1
 11 12  1
  5 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 15 17  1
 17 18  2
 19 18  1
 19 20  1
 19 21  1
 21 22  1
 21 23  1
 17 23  1
 23 24  2
 18 25  1
  3 25  1
 13 25  2
M  END
> <Name>
Molecule3867

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3913

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
381.1637

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3869
  MOLSOFT 08121118112D

 33 38  0  0  0  0  0  0  0  0999 V2000
   -5.6365   -7.5740    0.0000 O   0  0  0
   -6.6785   -6.9789    0.0000 C   0  0  3
   -6.6856   -5.4789    0.0000 C   0  0  3
   -5.3910   -4.7196    0.0000 O   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -7.9883   -4.7351    0.0000 O   0  0  0
   -9.2837   -5.4912    0.0000 C   0  0  3
   -9.2766   -6.9912    0.0000 C   0  0  3
  -10.3130   -7.5962    0.0000 O   0  0  0
   -7.9740   -7.7350    0.0000 C   0  0  3
   -7.9683   -8.9350    0.0000 O   0  0  0
  -10.5855   -4.7443    0.0000 C   0  0  0
  -10.5895   -3.5443    0.0000 O   0  0  0
  -11.6229   -5.3475    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
  5 22  1
  9 22  1
 20 23  1
 10 23  1
 23 24  2
 13 24  1
 17 24  1
  3 25  1
 26 25  1
 26 27  1
 27 28  1
 27 29  1
  2 29  1
 29 30  1
 26 31  1
 31 32  2
 31 33  1
M  END
> <Name>
Molecule3869

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3915

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
444.43279

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3870
  MOLSOFT 08121118112D

 30 32  0  0  0  0  0  0  0  0999 V2000
   -7.5915   -7.0649    0.0000 C   0  0  0
   -7.5930   -5.8649    0.0000 C   0  0  0
   -6.2946   -5.1121    0.0000 N   0  0  0
   -4.9922   -5.8579    0.0000 C   0  0  0
   -3.9547   -5.2548    0.0000 C   0  0  0
   -6.2964   -3.6113    0.0000 C   0  0  0
   -4.9980   -2.8585    0.0000 C   0  0  0
   -4.9998   -1.3577    0.0000 O   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    0.0000   -2.5190    0.0000 O   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    5.0387   -1.3529    0.0000 O   0  0  0
    6.3375   -0.6009    0.0000 C   0  0  0
    7.6387   -1.3489    0.0000 C   0  0  0
    8.9375   -0.5969    0.0000 N   0  0  0
   10.2387   -1.3449    0.0000 C   0  0  0
   11.2772   -0.7436    0.0000 C   0  0  0
    8.9383    0.9039    0.0000 C   0  0  0
    9.9774    1.5041    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 13 15  1
 15 16  2
 15 17  1
 17 18  2
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  1
 23 24  1
 24 25  1
 23 26  1
 26 27  1
 19 28  2
 28 29  1
 29 30  2
 12 30  1
 17 30  1
M  END
> <Name>
Molecule3870

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3916

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
410.54905

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3872
  MOLSOFT 08121118112D

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    7.7999    0.0000    0.0000 S   0  0  0
    9.0999    0.7500    0.0000 P   0  0  0
    9.0999   -0.4500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 O   0  0  0
   11.4393    0.5997    0.0000 C   0  0  0
    9.0999    2.2507    0.0000 O   0  0  0
   10.1388    2.8514    0.0000 C   0  0  0
    6.5030    2.2508    0.0000 C   0  0  0
    5.4649    2.8526    0.0000 O   0  0  0
    7.8039    2.9994    0.0000 O   0  0  0
    7.8069    4.5002    0.0000 C   0  0  0
    8.8470    5.0987    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  7  6  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  1
  9 13  1
 13 14  1
  7 15  1
 15 16  2
 15 17  1
 17 18  1
 18 19  1
M  END
> <Name>
Molecule3872

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3918

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
314.29242

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3878
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
   -2.1022    4.3054    0.0000 Br  0  0  0
   -1.3043    3.4092    0.0000 C   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  0
   -3.6811    0.3133    0.0000 C   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
    1.1095   -0.5221    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  1
  3 17  1
  7 17  2
 16 18  2
  8 18  1
 12 18  1
M  END
> <Name>
Molecule3878

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3924

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
295.17323

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3879
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.5313   -6.5764    0.0000 N   0  0  0
    6.3066   -5.4291    0.0000 C   0  0  0
    4.9277   -4.9599    0.0000 N   0  0  0
    4.6334   -3.5088    0.0000 C   0  0  0
    3.5278   -3.1287    0.0000 N   0  0  0
    5.7460   -2.5552    0.0000 C   0  0  0
    5.7720   -1.1004    0.0000 N   0  0  0
    7.1733   -0.6767    0.0000 C   0  0  0
    7.9917   -1.8558    0.0000 N   0  0  0
    9.4516   -1.8716    0.0000 C   0  0  0
   10.1971   -0.6137    0.0000 C   0  0  3
    9.6238    0.4053    0.0000 O   0  0  0
   11.6592   -0.6294    0.0000 C   0  0  0
    7.1249   -3.0244    0.0000 C   0  0  0
    7.4248   -4.4587    0.0000 N   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 11 10  1
 11 12  1
 11 13  1
  9 14  1
  6 14  1
 14 15  2
  2 15  1
 13 17  1
 16 17  2
 16 18  2
M  CHG  2  16   1  18  -1
M  END
> <Name>
Molecule3879

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3925

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
249.23264

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3880
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.5934   -4.2039    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  2
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  4  9  1
M  END
> <Name>
Molecule3880

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3926

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
125.16833

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3884
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  5  8  1
  8  9  2
  2  9  1
M  END
> <Name>
Molecule3884

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3930

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
122.12134

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3886
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.4530   -2.0330    0.0000 O   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  3
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    5.3028   -4.5970    0.0000 Cl  0  0  0
    4.5049   -5.4931    0.0000 Cl  0  0  0
    3.3299   -5.2503    0.0000 Cl  0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  4 12  2
  7 12  1
  2 13  1
 13 14  1
 13 15  1
 13 16  1
M  END
> <Name>
Molecule3886

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3932

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
297.58867

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3890
  MOLSOFT 08121118112D

  5  5  0  0  0  0  0  0  0  0999 V2000
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  1  5  1
M  END
> <Name>
Molecule3890

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3937

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
70.13289

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3891
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 Cl  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Cl  0  0  0
    3.6391   -0.6002    0.0000 Cl  0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  4  6  1
  4  7  1
M  END
> <Name>
Molecule3891

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3938

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
202.29434

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
9

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3898
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    6.5000    1.9500    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    5.2000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 S   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6391   -0.6002    0.0000 F   0  0  0
    2.6000   -1.2000    0.0000 F   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Br  0  0  0
    1.3000    1.9500    0.0000 Br  0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  5  7  1
  5  8  1
  8  9  1
  8 10  1
  2 11  1
 11 12  2
 11 13  1
M  END
> <Name>
Molecule3898

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3945

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
342.98438

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3901
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -2.3272    3.6028    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 N   0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  3 12  1
  7 12  1
M  END
> <Name>
Molecule3901

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3948

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
161.16068

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3903
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4811   -3.7378    0.0000 C   0  0  0
    3.3567   -2.9824    0.0000 S   0  0  0
    4.7226   -3.4576    0.0000 C   0  0  0
    5.0093   -4.8937    0.0000 N   0  0  0
    6.3718   -5.3619    0.0000 C   0  0  0
    7.4808   -4.4054    0.0000 N   0  0  0
    7.1883   -2.9858    0.0000 C   0  0  0
    5.8258   -2.5176    0.0000 C   0  0  0
    5.8558   -1.0788    0.0000 N   0  0  0
    7.2099   -0.6524    0.0000 C   0  0  0
    8.0491   -1.8325    0.0000 N   0  0  0
    9.4929   -1.8480    0.0000 C   0  0  0
   10.2302   -0.6037    0.0000 C   0  0  3
    9.6631    0.4041    0.0000 O   0  0  0
   11.6765   -0.6192    0.0000 C   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
 10 11  1
  7 11  1
 11 12  1
 13 12  1
 13 14  1
 13 15  1
 15 17  1
 16 17  2
 16 18  2
M  CHG  2  16   1  18  -1
M  END
> <Name>
Molecule3903

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3951

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
265.29494

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3904
  MOLSOFT 08121118112D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -6.4733    7.2170    0.0000 C   0  0  0
   -6.4779    6.0170    0.0000 O   0  0  0
   -5.1815    5.2608    0.0000 C   0  0  0
   -3.8807    6.0076    0.0000 C   0  0  0
   -2.5835    5.2544    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 N   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.8911   -1.5017    0.0000 O   0  0  0
    3.8894   -2.7017    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    3.8911    1.5017    0.0000 O   0  0  0
    3.8894    2.7017    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -3.8880    3.0076    0.0000 C   0  0  0
   -5.1852    3.7608    0.0000 C   0  0  0
   -6.4852    3.0109    0.0000 O   0  0  0
   -6.4865    1.8109    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  1
 14 17  2
 17 18  1
 18 19  1
 17 20  1
 20 21  2
  8 21  1
 12 21  1
  6 22  1
 22 23  2
  3 23  1
 23 24  1
 24 25  1
M  END
> <Name>
Molecule3904

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3952

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
339.38503

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3913
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
   -1.5071    3.1728    0.0000 O   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  2 19  1
 19 20  1
 15 20  1
 20 21  2
  4 21  1
 12 21  1
M  END
> <Name>
Molecule3913

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3961

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
268.30867

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3918
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
    0.0031    3.0008    0.0000 N   0  0  0
    1.0432    3.5994    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  3
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.0432   -3.5994    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  7  4  1
  7  8  1
  7  9  1
  9 10  1
  2 10  1
 10 11  1
 11 12  2
M  END
> <Name>
Molecule3918

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3966

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
172.18508

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
4

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3919
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 Cl  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
M  END
> <Name>
Molecule3919

> <AcidHalide_Count>
1

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3967

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
175.01206

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3921
  MOLSOFT 08121118112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.5984   -2.7004    0.0000 O   0  0  0
    2.5988   -1.5004    0.0000 S   0  0  0
    3.6384   -0.9011    0.0000 O   0  0  0
    3.6377   -2.1009    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 N   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8007    1.4864    0.0000 C   0  0  0
   -9.0971    0.7319    0.0000 C   0  0  0
   -9.0919   -0.7681    0.0000 C   0  0  0
   -7.7903   -1.5136    0.0000 C   0  0  0
   -6.4939   -0.7591    0.0000 C   0  0  0
  -10.3891   -1.5230    0.0000 S   0  0  0
  -11.4308   -0.9273    0.0000 O   0  0  0
  -10.3845   -2.7230    0.0000 O   0  0  0
  -11.4259   -2.1271    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 15 18  1
 18 19  2
 18 20  2
 18 21  1
  8 22  1
 22 23  2
  5 23  1
M  END
> <Name>
Molecule3921

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3969

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
357.36223

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
1

$$$$
Molecule3926
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.6000   -1.2000    0.0000 F   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 F   0  0  0
    0.2609    1.3502    0.0000 F   0  0  0
    1.3000    1.9500    0.0000 F   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 F   0  0  0
    4.9391    1.3502    0.0000 F   0  0  0
    3.9000    1.9500    0.0000 F   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  1
  3  6  1
  2  7  1
  7  8  1
  7  9  1
  7 10  1
M  END
> <Name>
Molecule3926

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3974

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
170.02886

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3937
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    9.4522   -1.6981    0.0000 O   0  0  0
   10.0726   -0.6511    0.0000 C   0  0  0
   11.5945   -0.6675    0.0000 C   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  2  3  1
  3  5  1
  4  5  2
  4  6  2
M  CHG  2   4   1   6  -1
M  END
> <Name>
Molecule3937

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3985

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
87.08059

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3939
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -1.5627    3.6028    0.0000 C   0  0  0
   -2.6009    3.0010    0.0000 C   0  0  0
   -3.6410    3.5995    0.0000 O   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -4.9360    1.3500    0.0000 O   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 O   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  2
 13 20  1
 20 21  1
 21 22  2
 21 23  1
  4 23  1
 10 23  2
M  END
> <Name>
Molecule3939

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3987

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
314.24639

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3946
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.7889    0.0269    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -0.9991    2.7132    0.0000 Cl  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 S   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
  4 10  1
 10 11  1
  2 11  1
M  END
> <Name>
Molecule3946

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
3994

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
184.646

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3947
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  2
  4 10  1
 10 11  1
  8 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule3947

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
3995

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
195.21842

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3954
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.2253   -8.1139    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    1.2956   -3.7547    0.0000 O   0  0  0
    1.2951   -5.2556    0.0000 C   0  0  0
    0.2561   -5.8559    0.0000 O   0  0  0
    2.3344   -5.8556    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Br  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
  6 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 16 18  1
 18 19  2
 13 19  1
M  END
> <Name>
Molecule3954

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4002

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
330.17444

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3956
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.7766    2.9348    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    4.5629   -2.3613    0.0000 O   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    6.2601   -0.1538    0.0000 O   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 14 16  1
 16 17  2
 16 18  1
 18 19  2
 19 20  1
 13 20  1
 20 21  2
  2 21  1
 10 21  1
M  END
> <Name>
Molecule3956

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4004

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
272.29738

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3959
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
    3.2968    3.7367    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  0
    0.8030   -0.3650    0.0000 C   0  0  0
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  2  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  9 18  1
 13 18  1
M  END
> <Name>
Molecule3959

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4007

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
232.31964

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3961
  MOLSOFT 08121118112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4990    0.7409    0.0000 N   0  0  0
   -7.8003    1.4887    0.0000 N   0  0  0
   -9.0990    0.7364    0.0000 C   0  0  0
  -10.4007    1.4818    0.0000 C   0  0  0
  -11.6971    0.7273    0.0000 C   0  0  0
  -11.6919   -0.7727    0.0000 C   0  0  0
  -12.7291   -1.3763    0.0000 I   0  0  0
  -10.3903   -1.5182    0.0000 C   0  0  0
   -9.0939   -0.7637    0.0000 C   0  0  0
   -5.2029    2.9939    0.0000 C   0  0  0
   -6.5023    3.7436    0.0000 C   0  0  0
   -6.5029    5.2436    0.0000 C   0  0  0
   -5.2041    5.9941    0.0000 C   0  0  0
   -3.9048    5.2446    0.0000 C   0  0  0
   -3.9042    3.7446    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 16 18  1
 18 19  2
 13 19  1
 10 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 20 25  1
  7 26  1
 26 27  2
  4 27  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3961

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4009

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
471.25123

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3962
  MOLSOFT 08121118112D

 12 14  0  0  0  0  0  0  0  0999 V2000
   -2.1100    2.4400    0.0000 O   0  5  0
   -2.1100    1.2400    0.0000 N   0  3  0
   -3.3000    0.5600    0.0000 C   0  0  0
   -3.3000   -0.8000    0.0000 C   0  0  0
   -2.1100   -1.4900    0.0000 C   0  0  0
   -0.9200   -0.8000    0.0000 C   0  0  0
   -0.9200    0.5600    0.0000 C   0  0  0
    0.2500    1.2400    0.0000 C   0  0  3
    1.4400    1.9200    0.0000 O   0  0  0
    1.4500    0.5600    0.0000 C   0  0  3
    1.4500   -0.8000    0.0000 C   0  0  0
    0.2500   -1.4900    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  8  7  1
  8  9  1
 10  9  1
  8 10  1
 10 11  1
 11 12  2
  6 12  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3962

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4010

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
161.15738

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3963
  MOLSOFT 08121118112D

 29 33  0  0  0  0  0  0  0  0999 V2000
    2.0825    2.3453    0.0000 O   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.1796   -2.6273    0.0000 N   0  0  0
    1.1782   -3.7452    0.0000 C   0  0  0
    1.6425   -5.1716    0.0000 C   0  0  0
    0.6394   -6.2869    0.0000 C   0  0  0
   -0.8280   -5.9758    0.0000 C   0  0  0
   -1.2923   -4.5495    0.0000 C   0  0  0
   -0.2893   -3.4342    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    3.3039    1.3225    0.0000 C   0  0  0
    4.8035    1.3557    0.0000 C   0  0  0
    5.5246    2.6711    0.0000 C   0  0  0
    4.7460    3.9532    0.0000 C   0  0  0
    3.2463    3.9199    0.0000 C   0  0  0
    2.5253    2.6046    0.0000 C   0  0  0
    3.7213   -0.9467    0.0000 C   0  0  0
    3.4496   -2.4219    0.0000 C   0  0  0
    4.5914   -3.3948    0.0000 C   0  0  0
    6.0047   -2.8924    0.0000 C   0  0  0
    6.2764   -1.4172    0.0000 C   0  0  0
    5.1347   -0.4444    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
  9 17  1
  2 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
 17 24  1
 24 25  2
 25 26  1
 26 27  2
 27 28  1
 28 29  2
 24 29  1
M  END
> <Name>
Molecule3963

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4011

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
376.4498

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3964
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -4.9364    1.3500    0.0000 C   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0
   -5.1962   -1.5000    0.0000 C   0  0  0
   -6.4952   -0.7500    0.0000 C   0  0  3
   -7.7915   -0.0048    0.0000 O   0  0  0
   -7.7942   -1.5001    0.0000 C   0  0  3
   -7.7942   -3.0001    0.0000 C   0  0  3
   -8.8334   -3.6001    0.0000 O   0  0  0
   -6.4952   -3.7500    0.0000 C   0  0  3
   -6.4952   -4.9500    0.0000 O   0  0  0
   -5.1961   -3.0000    0.0000 C   0  0  0
   -3.8971   -3.7500    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
 11 10  1
 11 12  1
 13 12  1
 11 13  1
 13 14  1
 14 15  1
 14 16  1
 16 17  1
 16 18  1
 10 18  1
 18 19  2
 19 20  1
 20 21  2
  9 21  1
 21 22  1
  5 22  1
 22 23  2
  2 23  1
M  END
> <Name>
Molecule3964

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4012

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
306.35512

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3967
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Br  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 Br  0  0  0
    3.9000    1.9500    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  4  6  1
M  END
> <Name>
Molecule3967

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4015

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
280.7838

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3969
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  3
   -3.8939   -0.7546    0.0000 O   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  3
   -7.5291   -1.3672    0.0000 O   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  3
   -7.5385    1.3328    0.0000 O   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  3
   -5.2049    2.6909    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  7  6  1
  7  8  1
  8  9  1
 10  9  1
 10 11  1
 10 12  1
 12 13  1
 12 14  1
  7 14  1
 14 15  1
  5 16  1
 16 17  2
  2 17  1
M  END
> <Name>
Molecule3969

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4017

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
239.26768

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3970
  MOLSOFT 08121118112D

 15 14  0  0  0  0  0  0  0  0999 V2000
    7.7999   -1.2000    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  3
    6.5000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Br  0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
    9.0999    1.9500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 O   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.0393    0.5997    0.0000 Br  0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  1
  2 10  1
 10 11  2
 10 12  1
 12 13  1
 13 14  1
 14 15  1
M  END
> <Name>
Molecule3970

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4018

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
347.98588

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3971
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -0.7266    5.5138    0.0000 C   0  0  0
    0.2968    4.8872    0.0000 C   0  0  0
    1.3510    5.4606    0.0000 O   0  0  0
    0.2577    3.3869    0.0000 O   0  0  0
   -1.0607    2.6698    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -1.0666   -3.0480    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  7 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 18 23  1
 23 24  2
  6 24  1
 15 24  1
M  END
> <Name>
Molecule3971

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4019

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
314.37711

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3980
  MOLSOFT 08121118112D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -2.3421   -3.1476    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  3
   -2.6078   -5.9988    0.0000 N   0  0  0
   -2.6109   -7.4996    0.0000 N   0  0  0
   -3.9117   -8.2482    0.0000 C   0  0  0
   -5.2082   -7.4937    0.0000 C   0  0  0
   -6.5099   -8.2392    0.0000 C   0  0  0
   -6.5150   -9.7392    0.0000 C   0  0  0
   -5.2186  -10.4937    0.0000 C   0  0  0
   -3.9170   -9.7482    0.0000 C   0  0  0
   -2.6214  -10.5058    0.0000 O   0  0  0
   -2.6273  -11.7058    0.0000 C   0  0  0
   -7.8158  -10.4878    0.0000 N   0  3  0
   -7.8183  -11.6878    0.0000 O   0  0  0
   -8.8540   -9.8860    0.0000 O   0  5  0
   -0.0101   -6.0056    0.0000 C   0  0  0
   -0.0139   -7.2056    0.0000 O   0  0  0
    1.0312   -5.4092    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  1
 10 11  2
 12 10  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
 20 21  1
 21 22  1
 18 23  1
 23 24  2
 23 25  1
 12 26  1
 26 27  2
 26 28  1
M  CHG  2  23   1  25  -1
M  END
> <Name>
Molecule3980

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4028

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
386.35871

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3981
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  3
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  3
   -2.5978    2.7002    0.0000 O   0  0  0
    5.1950    1.5032    0.0000 N   0  3  0
    5.1933    2.7032    0.0000 O   0  0  0
    6.2352    0.9050    0.0000 O   0  5  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  2
  5 14  1
 15 14  1
  2 15  1
 15 16  1
 10 17  1
 17 18  2
 17 19  1
M  CHG  2  17   1  19  -1
M  END
> <Name>
Molecule3981

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4029

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
257.24144

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3984
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.6000   -1.2000    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Cl  0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    5.2000   -1.2000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 Cl  0  0  0
  2  1  1
  2  3  1
  3  4  1
  2  5  1
  6  5  1
  6  7  1
  6  8  1
  8  9  1
M  END
> <Name>
Molecule3984

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4032

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
171.06488

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3985
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0414    9.4425    0.0000 C   0  0  0
    0.0367    8.2425    0.0000 C   0  0  0
    1.3328    7.4874    0.0000 C   0  0  0
    1.3270    5.9874    0.0000 C   0  0  0
    0.0250    5.2424    0.0000 C   0  0  0
    0.0161    3.7416    0.0000 N   0  0  0
   -1.2876    2.9981    0.0000 S   0  0  0
   -2.3234    3.6039    0.0000 O   0  0  0
   -1.2810    4.1981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2711    5.9976    0.0000 C   0  0  0
   -1.2652    7.4976    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  7  9  2
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 10 19  1
 14 19  1
  5 20  1
 20 21  2
  2 21  1
M  END
> <Name>
Molecule3985

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
1

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4033

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
298.35956

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3992
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    1.6852   -0.3846    0.0000 O   0  0  0
    1.3514    1.0778    0.0000 C   0  0  0
    0.0000    1.7286    0.0000 C   0  0  0
   -1.3515    1.0777    0.0000 C   0  0  0
   -1.6852   -0.3847    0.0000 C   0  0  0
   -0.7500   -1.5574    0.0000 C   0  0  0
    0.7500   -1.5574    0.0000 C   0  0  0
    1.5000   -2.8577    0.0000 C   0  0  0
    3.0000   -2.8577    0.0000 C   0  0  0
    3.7500   -4.1567    0.0000 C   0  0  0
    3.0000   -5.4557    0.0000 C   0  0  0
    1.5000   -5.4557    0.0000 C   0  0  0
    0.7500   -4.1567    0.0000 C   0  0  0
   -0.7500   -4.1567    0.0000 C   0  0  0
   -1.5000   -5.4558    0.0000 C   0  0  0
   -3.0000   -5.4558    0.0000 C   0  0  0
   -3.7500   -6.7548    0.0000 C   0  0  0
   -5.2500   -6.7548    0.0000 C   0  0  0
   -6.0000   -5.4558    0.0000 C   0  0  0
   -5.2500   -4.1567    0.0000 C   0  0  0
   -3.7500   -4.1567    0.0000 C   0  0  0
   -3.0000   -2.8577    0.0000 C   0  0  0
   -1.5000   -2.8577    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  1  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
 21 22  1
 22 23  2
  6 23  1
 14 23  1
M  END
> <Name>
Molecule3992

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4040

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
294.34596

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3994
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule3994

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4042

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
227.21876

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3995
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  2 10  1
M  END
> <Name>
Molecule3995

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4043

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
136.23404

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule3996
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  2  8  1
  7  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule3996

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4044

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
151.16256

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule3998
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  1
  9 11  2
 11 12  1
 11 13  1
 13 14  1
 13 15  2
  7 15  1
M  END
> <Name>
Molecule3998

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4046

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
212.19927

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4000
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.0523   -3.5881    0.0000 C   0  0  0
    0.0106   -2.9924    0.0000 C   0  0  0
   -1.2854   -3.7477    0.0000 C   0  0  0
   -2.5875   -3.0031    0.0000 C   0  0  0
   -2.5937   -1.5031    0.0000 C   0  0  0
   -1.2977   -0.7477    0.0000 C   0  0  0
    0.0044   -1.4924    0.0000 C   0  0  0
   -3.8950   -0.7554    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  3
   -6.2385    0.8914    0.0000 O   0  0  0
   -3.9026    2.2040    0.0000 O   0  0  0
   -3.9055    3.7040    0.0000 C   0  0  0
   -5.2060    4.4515    0.0000 C   0  0  3
   -5.2082    5.6515    0.0000 O   0  0  0
   -6.5036    3.6990    0.0000 C   0  0  3
   -7.5439    4.2970    0.0000 O   0  0  0
   -6.5007    2.1990    0.0000 C   0  0  3
   -7.5314    1.5844    0.0000 O   0  0  0
   -5.1945   -1.5062    0.0000 N   0  0  0
   -6.2343   -0.9072    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  1
 10  9  1
 10 11  1
 10 12  1
 12 13  1
 14 13  1
 14 15  1
 14 16  1
 16 17  1
 16 18  1
 10 18  1
 18 19  1
  8 20  1
 20 21  2
M  END
> <Name>
Molecule4000

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4048

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
298.29182

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4005
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.9431    2.8494    0.0000 C   0  0  0
    3.9031    2.2508    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  3  7  1
  7  8  2
M  END
> <Name>
Molecule4005

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4053

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
118.13439

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4007
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
    2.5972    1.5031    0.0000 C   0  0  0
    2.5955    2.7031    0.0000 O   0  0  0
    3.6375    0.9049    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
  3 11  1
 11 12  2
 11 13  1
M  CHG  2   8   1  10  -1
M  END
> <Name>
Molecule4007

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4055

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
181.14548

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4008
  MOLSOFT 08121118112D

 27 26  0  0  0  0  0  0  0  0999 V2000
   16.8999    1.9500    0.0000 N   0  0  0
   16.8999    0.7500    0.0000 C   0  0  3
   15.5999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   12.9999   -1.2000    0.0000 O   0  0  0
   11.6999    0.7500    0.0000 N   0  0  0
   10.3999    0.0000    0.0000 C   0  0  3
    9.0999    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 S   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Cl  0  0  0
   10.3968   -1.5008    0.0000 C   0  0  0
   11.4350   -2.1026    0.0000 O   0  0  0
    9.0960   -2.2494    0.0000 N   0  0  0
    9.0929   -3.7502    0.0000 C   0  0  0
    7.7921   -4.4988    0.0000 C   0  0  0
    7.7896   -5.6988    0.0000 O   0  0  0
    6.7539   -3.8970    0.0000 O   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.2393    0.5997    0.0000 O   0  0  0
   18.1999   -1.2000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  8  7  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
  8 18  1
 18 19  2
 18 20  1
 20 21  1
 21 22  1
 22 23  2
 22 24  1
  2 25  1
 25 26  2
 25 27  1
M  END
> <Name>
Molecule4008

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4056

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
426.87302

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4009
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.9991    2.7132    0.0000 N   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.3560   -1.3452    0.0000 O   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.1852   -2.6281    0.0000 C   0  0  3
    1.4028   -3.8873    0.0000 C   0  0  0
    2.3840   -5.0218    0.0000 C   0  0  3
    2.1111   -6.1904    0.0000 O   0  0  0
    3.7662   -4.4393    0.0000 C   0  0  3
    5.0501   -5.2115    0.0000 C   0  0  0
    6.1003   -4.6309    0.0000 O   0  0  0
    3.6393   -2.9446    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  2
 10 11  1
  7 11  1
 12 11  1
 12 13  1
 14 13  1
 14 15  1
 14 16  1
 16 17  1
 17 18  1
 16 19  1
 12 19  1
M  END
> <Name>
Molecule4009

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4057

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
267.24132

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4018
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    4.1611    3.6014    0.0000 Br  0  0  0
    5.2000    3.0007    0.0000 C   0  0  0
    5.2000    1.5000    0.0000 C   0  0  3
    5.2000    0.3000    0.0000 Br  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    2.6000    1.5000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 N   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
  6  7  1
  7  8  3
  3  9  1
  9 10  3
M  END
> <Name>
Molecule4018

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4066

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
265.93324

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4023
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -6.2352    0.8946    0.0000 Cl  0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -6.2395    3.5946    0.0000 N   0  0  0
   -3.9014    3.7484    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -1.5630    3.6021    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
  6 10  1
 10 11  2
 11 12  1
 12 13  1
 12 14  2
 14 15  1
 14 16  1
 16 17  2
 10 17  1
 17 18  1
M  END
> <Name>
Molecule4023

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4071

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
322.01732

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4034
  MOLSOFT 08121118112D

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 O   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   18.1999   -1.2000    0.0000 O   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.7998    0.0000    0.0000 N   0  3  0
   22.0998    0.7500    0.0000 C   0  0  0
   23.1393    0.1503    0.0000 C   0  0  0
   20.8027    1.5300    0.0000 C   0  0  0
   21.8427    2.1286    0.0000 C   0  0  0
   20.7998   -1.5007    0.0000 C   0  0  0
   19.7610   -2.1014    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 15 17  1
 17 18  1
 18 19  1
 19 20  1
 18 21  1
 21 22  1
 18 23  1
 23 24  1
M  CHG  1  18   1
M  END
> <Name>
Molecule4034

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4082

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
342.57955

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4037
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 Cl  0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -1.4454    1.5717    0.0000 Cl  0  0  0
   -2.0933   -0.4218    0.0000 Cl  0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  6  8  1
  6  9  1
  2  9  1
  9 10  2
M  END
> <Name>
Molecule4037

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4085

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
199.41924

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
7

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4038
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -1.0817   -2.8755    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -3.1881   -2.8693    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  3
   -0.8275    1.2000    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  3
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  3
    2.7780   -0.6196    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  3
    0.4558    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    4.3663    2.9323    0.0000 C   0  0  0
    4.3727    4.1323    0.0000 O   0  0  0
    3.0631    0.6928    0.0000 C   0  0  3
    4.3482   -0.0817    0.0000 C   0  0  0
    5.3989    0.4980    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9  2  1
  9 10  1
 10 11  1
 12 11  1
 12 13  1
 12 14  1
  7 14  1
 14 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 20 17  1
 12 20  1
 20 21  1
 21 22  2
M  END
> <Name>
Molecule4038

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4086

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
302.451

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
2

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
12

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4039
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    9.4769    0.0991    0.0000 C   0  0  0
   10.2459   -0.7601    0.0000 N   0  0  0
   11.6823   -0.6154    0.0000 C   0  0  0
   12.2510   -1.9116    0.0000 N   0  0  0
   11.1908   -2.8784    0.0000 C   0  0  0
   11.2094   -4.3233    0.0000 C   0  0  0
    9.9434   -5.0507    0.0000 C   0  0  0
    8.6977   -4.3354    0.0000 C   0  0  0
    8.6878   -2.8753    0.0000 C   0  0  0
    9.9452   -2.1630    0.0000 C   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  2 10  1
  5 10  1
  3 12  1
 11 12  2
 11 13  2
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule4039

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4087

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
173.17468

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4040
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -2.3447   -3.1374    0.0000 C   0  0  0
   -1.3074   -3.7406    0.0000 N   0  0  0
   -1.3115   -4.9406    0.0000 C   0  0  0
   -0.0048   -2.9950    0.0000 C   0  0  0
    1.2926   -3.7495    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5030    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8934   -3.7569    0.0000 C   0  0  0
    5.1961   -3.0132    0.0000 C   0  0  0
    6.4915   -3.7695    0.0000 C   0  0  0
    6.4843   -5.2694    0.0000 C   0  0  0
    5.1817   -6.0132    0.0000 C   0  0  0
    3.8862   -5.2570    0.0000 N   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
  6 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
M  END
> <Name>
Molecule4040

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4088

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
271.35744

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4043
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.8218   -2.1229    0.0000 O   0  5  0
    1.6281   -2.2462    0.0000 N   0  3  0
    1.1385   -3.3418    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 S   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -2.6408    0.8580    0.0000 C   0  0  0
   -3.1909    2.2347    0.0000 C   0  0  0
   -4.6863    2.1174    0.0000 S   0  0  0
   -5.0368    0.6589    0.0000 C   0  0  0
   -6.4199    0.0830    0.0000 N   0  0  0
   -6.6140   -1.4052    0.0000 C   0  0  0
   -7.7218   -1.8665    0.0000 O   0  0  0
   -3.7580   -0.1251    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  4  8  1
  7  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 12 16  2
  9 16  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4043

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4091

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
255.27359

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4044
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    7.5395   -1.3388    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    5.2024   -2.6932    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    1.0531   -2.0753    0.0000 C   0  0  0
   -1.0530   -2.0754    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  7  6  1
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
  7 12  1
 12 13  1
 12 14  1
  8 15  1
M  END
> <Name>
Molecule4044

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4092

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
206.32388

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4047
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
    3.9031    2.2508    0.0000 C   0  0  0
    5.2039    2.9994    0.0000 C   0  0  0
    5.2063    4.1994    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  4  8  1
  8  9  1
  9 10  1
M  END
> <Name>
Molecule4047

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4095

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
143.26974

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4048
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.8264   -2.1154    0.0000 Cl  0  0  0
    1.6332   -2.2426    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 N   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 O   0  0  0
    1.1470   -3.3397    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  3  8  1
  8  9  2
  2 10  1
M  END
> <Name>
Molecule4048

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4096

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
179.98882

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4049
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
  1  2  1
  2  3  1
  4  2  1
  4  5  1
  4  6  1
  6  7  2
  6  8  1
M  END
> <Name>
Molecule4049

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4097

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
117.14634

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4057
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
M  END
> <Name>
Molecule4057

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4105

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
137.13928

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4060
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.4530   -2.0330    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.0330   -4.0684    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  5 13  2
  8 13  1
M  END
> <Name>
Molecule4060

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4108

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
192.23762

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4061
  MOLSOFT 08121118112D

 36 42  0  0  0  0  0  0  0  0999 V2000
    5.5995   -1.1108    0.0000 C   0  0  0
    4.3997   -1.1322    0.0000 C   0  0  0
    3.6718   -2.4447    0.0000 C   0  0  0
    4.4437   -3.7318    0.0000 N   0  0  0
    5.9443   -3.7034    0.0000 C   0  0  0
    6.6707   -2.3901    0.0000 C   0  0  0
    7.8705   -2.3673    0.0000 C   0  0  0
    3.7158   -5.0439    0.0000 C   0  0  3
    2.2096   -5.0631    0.0000 C   0  0  3
    1.9800   -3.5800    0.0000 N   0  0  0
    2.5400   -2.1300    0.0000 C   0  0  3
    1.0100   -2.3700    0.0000 C   0  0  3
    0.0900   -1.1500    0.0000 C   0  0  0
   -1.4500   -1.4000    0.0000 C   0  0  0
   -2.4300   -0.2100    0.0000 C   0  0  0
   -1.8700    1.2000    0.0000 C   0  0  0
   -0.3200    1.4400    0.0000 C   0  0  0
    0.5700    0.2700    0.0000 C   0  0  0
    2.1200    0.5100    0.0000 C   0  0  0
    2.6800    1.9200    0.0000 C   0  0  0
    4.2100    2.1600    0.0000 C   0  0  0
    5.1800    0.9500    0.0000 C   0  0  0
    4.6300   -0.4300    0.0000 C   0  0  0
    3.1000   -0.6700    0.0000 C   0  0  0
    1.4921   -6.3339    0.0000 C   0  0  0
   -0.0185   -6.3460    0.0000 C   0  0  0
   -0.7631   -7.6422    0.0000 C   0  0  0
    0.0146   -8.9827    0.0000 C   0  0  0
    1.4820   -8.9324    0.0000 C   0  0  0
    2.2698   -7.6744    0.0000 C   0  0  0
    3.7214   -7.6332    0.0000 C   0  0  0
    4.4717   -8.9264    0.0000 C   0  0  0
    5.9757   -8.9392    0.0000 C   0  0  0
    6.7269   -7.6181    0.0000 C   0  0  0
    5.9766   -6.3249    0.0000 C   0  0  0
    4.4935   -6.3844    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  8  4  1
  8  9  1
  9 10  1
 11 10  1
 11 12  1
 12 10  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 11 24  1
 19 24  1
  9 25  1
 25 26  2
 26 27  1
 27 28  2
 28 29  1
 29 30  2
 25 30  1
 30 31  1
 31 32  2
 32 33  1
 33 34  2
 34 35  1
 35 36  2
  8 36  1
 31 36  1
M  END
> <Name>
Molecule4061

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4109

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
466.6154

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4064
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9031    2.2508    0.0000 C   0  0  0
    4.9431    2.8494    0.0000 Cl  0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  5  8  1
  8  9  2
  8 10  1
  4 11  1
M  END
> <Name>
Molecule4064

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4113

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.98886

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4065
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    5.3028   -4.5970    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  5 13  2
  8 13  1
M  END
> <Name>
Molecule4065

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4114

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
192.28068

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4068
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 N   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.6332   -2.2426    0.0000 N   0  3  0
   -2.8264   -2.1154    0.0000 O   0  0  0
   -1.1470   -3.3397    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  2  6  1
  6  7  1
  7  8  2
  7  9  1
M  CHG  2   7   1   9  -1
M  END
> <Name>
Molecule4068

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4117

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
127.10139

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4069
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3238   -0.1256    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 S   0  0  0
    1.2709   -1.9497    0.0000 O   0  0  0
    1.2990    0.7500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 O   0  0  0
  1  2  2
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  2  8  1
M  END
> <Name>
Molecule4069

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4118

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
138.14233

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4073
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 S   0  0  0
   -2.5996    2.7004    0.0000 O   0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0
   -3.6383    2.0999    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 10 12  2
 10 13  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4073

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4122

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
221.61826

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4076
  MOLSOFT 08121118112D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.8969    0.4545    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    4.9395   -1.3433    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  3
   -2.5973    1.5031    0.0000 N   0  0  0
   -2.5951    3.0039    0.0000 C   0  0  0
   -3.8916    3.7585    0.0000 C   0  0  0
   -3.8864    5.2585    0.0000 C   0  0  0
   -2.5847    6.0040    0.0000 C   0  0  0
   -1.2883    5.2495    0.0000 C   0  0  0
   -1.2935    3.7495    0.0000 C   0  0  0
   -2.5765    7.5048    0.0000 N   0  3  0
   -1.5343    8.0997    0.0000 O   0  0  0
   -3.6126    8.1102    0.0000 O   0  5  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -2.5972   -1.5031    0.0000 O   0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0
   -3.6331   -3.6061    0.0000 O   0  0  0
   -1.5548   -3.6021    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0031   -3.0008    0.0000 O   0  0  0
    1.3039   -3.7494    0.0000 C   0  0  0
    1.3064   -4.9494    0.0000 O   0  0  0
    2.3421   -3.1476    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  8  7  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 13 16  1
 16 17  2
 16 18  1
  8 19  1
 19 20  1
 20 21  1
 21 22  2
 21 23  1
 19 24  1
  5 24  1
 24 25  1
 25 26  1
 26 27  2
 26 28  1
M  CHG  2  16   1  18  -1
M  END
> <Name>
Molecule4076

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4125

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
396.34869

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4078
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
M  END
> <Name>
Molecule4078

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4127

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
163.21632

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4081
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.9414   -0.8890    0.0000 Cl  0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    0.2457   -2.1212    0.0000 Cl  0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    2.3548    0.7651    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
  6  7  2
  7  8  1
  2  8  1
  8  9  2
M  END
> <Name>
Molecule4081

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4130

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.97418

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
5

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4082
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  5  7  1
  7  8  2
  7  9  1
  9 10  1
M  END
> <Name>
Molecule4082

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4131

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
147.13256

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4084
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -8.4614    2.8027    0.0000 O   0  5  0
   -7.7536    1.8337    0.0000 N   0  3  0
   -8.2392    0.7364    0.0000 O   0  0  0
   -6.2640    1.9946    0.0000 C   0  0  0
   -5.5150    3.2942    0.0000 C   0  0  0
   -4.0476    2.9835    0.0000 C   0  0  0
   -3.9086    1.5029    0.0000 C   0  0  0
   -5.2594    0.8807    0.0000 S   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2919   -2.9980    0.0000 N   0  0  0
    0.0099   -3.7437    0.0000 C   0  0  0
    0.0151   -5.2437    0.0000 C   0  0  0
   -1.2813   -5.9982    0.0000 O   0  0  0
   -2.5829   -5.2528    0.0000 C   0  0  0
   -2.5882   -3.7528    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  4  8  1
  7  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 12 17  1
 11 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 18 23  1
 23 24  2
  9 24  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4084

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4133

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
342.37236

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4085
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
M  END
> <Name>
Molecule4085

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4134

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
59.0672

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4086
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -2.2488   -8.6111    0.0000 F   0  0  0
   -1.3110   -7.8624    0.0000 C   0  0  0
    0.0856   -8.4098    0.0000 C   0  0  0
    1.2579   -7.4740    0.0000 C   0  0  0
    1.0337   -5.9908    0.0000 C   0  0  0
    2.2047   -5.0521    0.0000 C   0  0  0
    1.9800   -3.5800    0.0000 N   0  0  0
    2.5400   -2.1300    0.0000 C   0  0  3
    1.0100   -2.3700    0.0000 C   0  0  3
    0.0900   -1.1500    0.0000 C   0  0  0
   -1.4500   -1.4000    0.0000 C   0  0  0
   -2.4300   -0.2100    0.0000 C   0  0  0
   -1.8700    1.2000    0.0000 C   0  0  0
   -0.3200    1.4400    0.0000 C   0  0  0
    0.5700    0.2700    0.0000 C   0  0  0
    2.1200    0.5100    0.0000 C   0  0  0
    2.6800    1.9200    0.0000 C   0  0  0
    4.2100    2.1600    0.0000 C   0  0  0
    5.1800    0.9500    0.0000 C   0  0  0
    4.6300   -0.4300    0.0000 C   0  0  0
    3.1000   -0.6700    0.0000 C   0  0  0
   -0.3630   -5.4435    0.0000 C   0  0  0
   -1.5353   -6.3793    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  8  7  1
  8  9  1
  9  7  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  8 21  1
 16 21  1
  5 22  1
 22 23  2
  2 23  1
M  END
> <Name>
Molecule4086

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4135

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
301.35684

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4093
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0995    7.1407    0.0000 C   0  0  0
    0.2127    5.9461    0.0000 N   0  0  0
    1.5052    5.1797    0.0000 C   0  0  0
    1.1806    3.7427    0.0000 C   0  0  0
    2.1812    2.6271    0.0000 C   0  0  0
    3.6500    2.9355    0.0000 C   0  0  3
    4.0240    4.0758    0.0000 O   0  0  0
    3.2957    1.5052    0.0000 C   0  0  0
    2.1893    1.0405    0.0000 O   0  0  0
    4.5750    0.7512    0.0000 C   0  0  0
    5.6974    1.7639    0.0000 C   0  0  3
    7.1779    1.9108    0.0000 C   0  0  3
    7.9698    1.0092    0.0000 O   0  0  0
    7.5145    3.3600    0.0000 C   0  0  0
    6.2085    4.1443    0.0000 O   0  0  0
    5.1146    3.1297    0.0000 C   0  0  3
    4.6037    4.2156    0.0000 O   0  0  0
   -0.3047    3.5881    0.0000 C   0  0  0
   -1.1819    2.3663    0.0000 C   0  0  0
   -2.6917    2.5394    0.0000 C   0  0  0
   -3.2930    3.9082    0.0000 C   0  0  0
   -2.3991    5.1373    0.0000 C   0  0  0
   -0.9060    4.9568    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  8  9  2
  8 10  1
 11 10  1
 11 12  1
 12 13  1
 12 14  1
 14 15  1
 16 15  1
  6 16  1
 11 16  1
 16 17  1
  4 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
  2 23  1
 18 23  1
M  END
> <Name>
Molecule4093

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4142

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
317.33646

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4098
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
   11.4386   -0.8827    0.0000 C   0  0  0
   10.4003   -1.4841    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 O   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    5.2024   -2.6932    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 12 14  2
 14 15  1
 14 16  1
 16 17  2
 10 17  1
 17 18  1
M  END
> <Name>
Molecule4098

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4147

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
311.58882

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4101
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.5517    0.8722    0.0000 O   0  0  0
   -7.5554    1.9869    0.0000 C   0  0  0
   -6.8054    3.2859    0.0000 C   0  0  0
   -5.3382    2.9741    0.0000 C   0  0  0
   -9.0458    1.8333    0.0000 N   0  3  0
   -9.7497    2.8052    0.0000 O   0  0  0
   -9.5358    0.7379    0.0000 O   0  5  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 10 14  2
 12 15  1
 15 16  2
 15 17  1
  7 18  1
 18 19  2
  4 19  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule4101

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4150

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
259.21426

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4105
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    2.6015    2.7002    0.0000 O   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -2.5978    2.7002    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
 13 14  1
 14 15  1
 14 16  2
  9 16  1
 16 17  1
 17 18  2
 17 19  1
  6 19  1
 19 20  2
  2 20  1
 20 21  1
M  END
> <Name>
Molecule4105

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4154

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
286.23629

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4107
  MOLSOFT 08121118112D

 28 32  0  0  0  0  0  0  0  0999 V2000
   -2.0770   -6.8902    0.0000 C   0  0  0
   -0.9034   -7.1402    0.0000 O   0  0  0
    0.1019   -6.0258    0.0000 C   0  0  0
   -0.3712   -4.6076    0.0000 C   0  0  0
    0.6318   -3.4658    0.0000 C   0  0  0
    2.1020   -3.7826    0.0000 C   0  0  0
    3.3074   -2.9221    0.0000 C   0  0  3
    4.5235   -3.7821    0.0000 O   0  0  0
    4.0684   -5.1832    0.0000 C   0  0  0
    4.7795   -6.1498    0.0000 O   0  0  0
    2.5751   -5.2008    0.0000 C   0  0  0
    1.5895   -6.3368    0.0000 C   0  0  0
    2.0697   -7.7584    0.0000 O   0  0  0
    1.2777   -8.6600    0.0000 C   0  0  0
    3.3044   -1.4214    0.0000 C   0  0  3
    4.6043   -0.6682    0.0000 N   0  0  0
    5.6440   -1.2674    0.0000 C   0  0  0
    4.6043    0.8382    0.0000 C   0  0  0
    3.3044    1.5915    0.0000 C   0  0  0
    1.9924    0.8382    0.0000 C   0  0  0
    0.7168    1.5915    0.0000 C   0  0  0
   -0.5831    0.8382    0.0000 C   0  0  0
   -2.0045    1.2999    0.0000 O   0  0  0
   -2.8792    0.0850    0.0000 C   0  0  0
   -2.0045   -1.1298    0.0000 O   0  0  0
   -0.5831   -0.6682    0.0000 C   0  0  0
    0.7168   -1.4214    0.0000 C   0  0  0
    1.9924   -0.6682    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  7  6  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
  6 11  1
 11 12  2
  3 12  1
 12 13  1
 13 14  1
  7 15  1
 15 16  1
 16 17  1
 16 18  1
 18 19  1
 19 20  1
 20 21  2
 21 22  1
 22 23  1
 23 24  1
 24 25  1
 25 26  1
 22 26  2
 26 27  1
 27 28  2
 15 28  1
 20 28  1
M  END
> <Name>
Molecule4107

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4156

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
383.39453

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4108
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.9000    1.9500    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  5  7  1
  2  8  1
  8  9  2
  8 10  1
M  END
> <Name>
Molecule4108

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4157

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.5438

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4109
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
M  END
> <Name>
Molecule4109

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4158

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
142.58287

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4115
  MOLSOFT 08121118112D

 34 39  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -3.8971   -3.7500    0.0000 C   0  0  0
   -3.9002   -5.2508    0.0000 O   0  0  0
   -4.9403   -5.8494    0.0000 C   0  0  0
   -5.1961   -3.0000    0.0000 C   0  0  0
   -5.1961   -1.5000    0.0000 C   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -5.1962    1.5000    0.0000 C   0  0  0
   -6.4952    0.7500    0.0000 C   0  0  0
   -7.7942    1.5000    0.0000 C   0  0  0
   -7.7942    3.0000    0.0000 C   0  0  0
   -9.0925    3.7531    0.0000 O   0  0  0
   -9.0907    4.9531    0.0000 C   0  0  0
   -6.4952    3.7500    0.0000 C   0  0  0
   -5.1962    3.0000    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  0
   -3.8971    5.2500    0.0000 C   0  0  0
   -2.5981    6.0000    0.0000 C   0  0  0
   -2.5950    7.5008    0.0000 O   0  0  0
   -1.5549    8.0993    0.0000 C   0  0  0
   -1.2991    5.2500    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  7  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 11 14  2
 14 15  1
 15 16  2
  9 16  1
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  1
 22 23  1
 21 24  2
 24 25  1
 18 25  1
 25 26  2
 26 27  1
 27 28  2
 28 29  1
 29 30  1
 28 31  1
 31 32  2
 32 33  1
 26 33  1
 33 34  2
  6 34  1
 17 34  1
M  END
> <Name>
Molecule4115

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4164

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
448.50915

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
6

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4116
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
  8  9  1
M  END
> <Name>
Molecule4116

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4165

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
162.0166

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4117
  MOLSOFT 08121118112D

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.7998    0.0000    0.0000 C   0  0  0
   22.0998    0.7500    0.0000 C   0  0  0
   23.3998    0.0000    0.0000 C   0  0  0
   24.6998    0.7500    0.0000 C   0  0  0
   25.9998    0.0000    0.0000 C   0  0  0
   27.2998    0.7500    0.0000 C   0  0  0
   28.5998    0.0000    0.0000 C   0  0  0
   29.8998    0.7500    0.0000 C   0  0  0
   31.1998    0.0000    0.0000 C   0  0  0
   32.4998    0.7500    0.0000 C   0  0  0
   33.7997    0.0000    0.0000 C   0  0  0
   35.0997    0.7500    0.0000 C   0  0  0
   36.1392    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  1
 23 24  1
 24 25  1
 25 26  1
 26 27  1
 27 28  1
 28 29  1
M  END
> <Name>
Molecule4117

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4166

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
410.75951

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4122
  MOLSOFT 08121118112D

 29 32  0  0  0  0  0  0  0  0999 V2000
   16.1007   -3.3285    0.0000 C   0  0  0
   16.6768   -4.3222    0.0000 S   0  0  0
   17.8254   -4.3197    0.0000 O   0  0  0
   17.2491   -3.3264    0.0000 O   0  0  0
   15.9604   -5.5673    0.0000 N   0  0  0
   14.5238   -5.5704    0.0000 C   0  0  0
   13.8061   -6.8138    0.0000 C   0  0  0
   12.3704   -6.8140    0.0000 C   0  0  0
   11.6524   -5.5706    0.0000 C   0  0  0
   10.2158   -5.5679    0.0000 N   0  0  0
    9.4992   -4.3229    0.0000 C   0  0  0
    8.0636   -4.3094    0.0000 C   0  0  0
    7.3344   -5.5460    0.0000 C   0  0  0
    5.8987   -5.5326    0.0000 C   0  0  0
    5.1924   -4.2824    0.0000 C   0  0  0
    5.9217   -3.0457    0.0000 C   0  0  0
    7.3573   -3.0592    0.0000 C   0  0  0
    8.0866   -1.8226    0.0000 N   0  0  0
    9.5069   -1.8447    0.0000 C   0  0  0
   10.2514   -0.5994    0.0000 C   0  0  0
   11.6871   -0.6129    0.0000 C   0  0  0
   12.3934   -1.8631    0.0000 C   0  0  0
   11.6641   -3.0998    0.0000 C   0  0  0
   10.2133   -3.0949    0.0000 C   0  0  0
   12.3702   -4.3272    0.0000 C   0  0  0
   13.8059   -4.3271    0.0000 C   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 12 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 11 24  1
 19 24  1
  9 25  1
 25 26  2
  6 26  1
 21 28  1
 27 28  2
 27 29  2
M  CHG  2  27   1  29  -1
M  END
> <Name>
Molecule4122

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
1

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4171

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
404.44504

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4123
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Br  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
M  END
> <Name>
Molecule4123

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4172

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
213.89844

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4125
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.0907   -2.3426    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -3.3560    1.3452    0.0000 Cl  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
 10 11  1
  2 11  2
  5 11  1
M  END
> <Name>
Molecule4125

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4174

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
184.646

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4126
  MOLSOFT 08121118112D

 35 39  0  0  0  0  0  0  0  0999 V2000
   11.9183    2.0401    0.0000 C   0  0  0
   11.3668    3.1058    0.0000 O   0  0  0
   12.1754    4.3702    0.0000 N   0  0  0
   11.4856    5.7031    0.0000 C   0  0  0
    9.9862    5.7686    0.0000 C   0  0  0
    9.4325    6.8332    0.0000 O   0  0  0
    9.1790    4.5034    0.0000 N   0  0  0
    7.6859    4.5687    0.0000 C   0  0  3
    6.5547    3.5399    0.0000 C   0  0  3
    6.1314    2.1215    0.0000 S   0  0  0
    4.6644    1.8208    0.0000 C   0  0  0
    3.6500    2.9355    0.0000 C   0  0  0
    4.1144    4.3393    0.0000 C   0  0  0
    5.5395    4.6563    0.0000 N   0  0  0
    6.6707    5.6851    0.0000 C   0  0  0
    6.7276    6.8837    0.0000 O   0  0  0
    3.1092    5.4544    0.0000 C   0  0  0
    1.9354    5.2051    0.0000 O   0  0  0
    3.4798    6.5958    0.0000 O   0  0  0
    2.1812    2.6271    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  3  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
   12.2928    6.9684    0.0000 C   0  0  0
   13.7782    7.0436    0.0000 N   0  0  0
   14.1517    8.4963    0.0000 S   0  0  0
   12.8855    9.3005    0.0000 C   0  0  0
   12.8106   10.4982    0.0000 N   0  0  0
   11.7294    8.3448    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  5  7  1
  8  7  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  1
  8 15  1
 15 16  2
 13 17  1
 17 18  2
 17 19  1
 12 20  1
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 22 27  1
 27 28  1
 28 29  2
 21 29  1
  4 30  1
 30 31  2
 31 32  1
 32 33  1
 33 34  1
 33 35  2
 30 35  1
M  CHG  1  21   1
M  END
> <Name>
Molecule4126

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4175

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
516.53352

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4129
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.3560    1.3452    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
   -0.9991   -2.7132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -0.9971    3.0138    0.0000 N   0  3  0
   -2.0337    3.6184    0.0000 O   0  0  0
    0.0446    3.6095    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  4  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
  6 10  1
 10 11  1
  2 11  2
 11 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule4129

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4178

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
209.22508

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4131
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  5  0
    2.6003   -1.4977    0.0000 N   0  3  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.6060   -6.0003    0.0000 C   0  0  0
   -2.6060   -7.5003    0.0000 C   0  0  0
   -1.3070   -8.2503    0.0000 C   0  0  0
   -0.0080   -7.5003    0.0000 C   0  0  0
   -0.0079   -6.0003    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4131

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4180

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.2307

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4136
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    2.6512    0.2410    0.0000 C   0  0  0
    3.0529   -1.2453    0.0000 C   0  0  0
    2.0085   -2.2897    0.0000 C   0  0  0
    2.4102   -3.7558    0.0000 C   0  0  0
    3.8161   -4.0973    0.0000 C   0  0  0
    4.8605   -3.0529    0.0000 C   0  0  0
    4.4588   -1.6068    0.0000 C   0  0  0
    5.5434   -0.4619    0.0000 C   0  0  0
    5.1015    0.9440    0.0000 C   0  0  0
    3.6956    1.3256    0.0000 C   0  0  0
    3.2939    2.7516    0.0000 C   0  0  0
    1.8478    3.1332    0.0000 C   0  0  0
    1.4059    4.5994    0.0000 C   0  0  0
    2.4905    5.7041    0.0000 C   0  0  0
    3.9366    5.3024    0.0000 C   0  0  0
    4.3383    3.8563    0.0000 C   0  0  0
    5.7442    3.4947    0.0000 C   0  0  0
    6.8288    4.5592    0.0000 C   0  0  0
    8.2749    4.1977    0.0000 C   0  0  0
    8.6766    2.7918    0.0000 C   0  0  0
    7.6322    1.6871    0.0000 C   0  0  0
    6.1861    2.0486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  1
  9 10  2
  1 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
  9 22  1
 17 22  1
M  END
> <Name>
Molecule4136

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4185

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
280.36244

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4137
  MOLSOFT 08121118112D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.1221    3.0168    0.0000 O   0  0  0
   -0.6893    2.1327    0.0000 C   0  0  0
   -0.2419    0.7054    0.0000 C   0  0  0
    0.9876    1.5922    0.0000 C   0  0  0
    2.1968    0.6852    0.0000 O   0  0  0
    1.7333   -0.7256    0.0000 C   0  0  3
    0.2217   -0.7054    0.0000 N   0  0  0
   -0.9876   -1.5720    0.0000 C   0  0  3
   -2.1968   -0.7054    0.0000 O   0  0  0
   -1.7333    0.7457    0.0000 C   0  0  0
   -0.9876   -3.0728    0.0000 C   0  0  0
   -2.2274   -3.9088    0.0000 C   0  0  0
   -2.1221   -5.4051    0.0000 C   0  0  0
   -0.7736   -6.0621    0.0000 C   0  0  0
    0.4696   -5.2227    0.0000 C   0  0  0
    0.3643   -3.7264    0.0000 C   0  0  0
   -0.6651   -7.5590    0.0000 N   0  3  0
    0.4144   -8.0830    0.0000 O   0  0  0
   -1.6585   -8.2322    0.0000 O   0  5  0
    2.6053   -1.9470    0.0000 C   0  0  0
    2.0932   -3.3514    0.0000 C   0  0  0
    3.0574   -4.5004    0.0000 C   0  0  0
    4.5346   -4.2398    0.0000 C   0  0  0
    5.0476   -2.8303    0.0000 C   0  0  0
    4.0834   -1.6813    0.0000 C   0  0  0
    5.5018   -5.3875    0.0000 N   0  3  0
    6.6832   -5.1774    0.0000 O   0  0  0
    5.0934   -6.5159    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  3  7  1
  8  7  1
  8  9  1
  9 10  1
  3 10  1
  8 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 14 17  1
 17 18  2
 17 19  1
  6 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 20 25  1
 23 26  1
 26 27  2
 26 28  1
M  CHG  4  17   1  19  -1  26   1  28  -1
M  END
> <Name>
Molecule4137

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4186

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
387.34348

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule4139
  MOLSOFT 08121118112D

 35 37  0  0  0  0  0  0  0  0999 V2000
   -2.8664    3.6008    0.0000 C   0  0  0
   -3.9067    3.0027    0.0000 N   0  0  0
   -3.9091    1.5019    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 N   0  0  0
    2.5929    0.7486    0.0000 N   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0
   -5.2049    3.7560    0.0000 C   0  0  0
   -5.2047    5.2560    0.0000 C   0  0  0
   -4.1654    5.8559    0.0000 Cl  0  0  0
   -6.5036    6.0062    0.0000 C   0  0  0
   -7.8028    5.2564    0.0000 C   0  0  0
   -7.8030    3.7564    0.0000 C   0  0  0
   -6.5041    3.0062    0.0000 C   0  0  0
   -6.5043    1.8062    0.0000 Cl  0  0  0
   -9.1040    6.0044    0.0000 C   0  0  0
   -9.1059    7.2044    0.0000 O   0  0  0
  -10.4028    5.2523    0.0000 N   0  0  0
  -11.7040    6.0002    0.0000 C   0  0  3
  -13.0027    5.2482    0.0000 C   0  0  0
  -14.3039    5.9961    0.0000 C   0  0  0
  -15.6027    5.2440    0.0000 C   0  0  0
  -16.6431    5.8421    0.0000 O   0  0  0
  -15.6008    4.0440    0.0000 O   0  0  0
  -11.7094    7.5011    0.0000 C   0  0  0
  -12.7505    8.0979    0.0000 O   0  0  0
  -10.6722    8.1045    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
  9 11  2
 11 12  1
 12 13  1
 12 14  2
  7 14  1
 14 15  1
  4 15  2
  2 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  2
 20 21  1
 21 22  2
 16 22  1
 22 23  1
 20 24  1
 24 25  2
 24 26  1
 27 26  1
 27 28  1
 28 29  1
 29 30  1
 30 31  2
 30 32  1
 27 33  1
 33 34  2
 33 35  1
M  END
> <Name>
Molecule4139

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4188

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
523.32939

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4150
  MOLSOFT 08121118112D

 12 14  0  0  0  0  0  0  0  0999 V2000
    5.1300   -0.9700    0.0000 C   0  0  0
    5.2600    0.5400    0.0000 C   0  0  0
    3.9800    1.4200    0.0000 C   0  0  0
    2.5900    0.7500    0.0000 C   0  0  3
    1.3100    1.6200    0.0000 C   0  0  0
    0.0000    0.9600    0.0000 C   0  0  3
   -0.1900   -0.5500    0.0000 C   0  0  0
    1.0600   -1.4200    0.0000 C   0  0  0
    2.4700   -0.7600    0.0000 C   0  0  3
    3.7400   -1.6300    0.0000 C   0  0  0
   -0.7200    2.3500    0.0000 C   0  0  0
   -1.5900    1.0800    0.0000 O   0  0  0
  1  2  1
  2  3  1
  4  3  1
  4  5  1
  6  5  1
  6  7  1
  7  8  1
  9  8  1
  4  9  1
  9 10  1
  1 10  1
  6 11  1
 11 12  1
  6 12  1
M  END
> <Name>
Molecule4150

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4199

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
166.26002

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4151
  MOLSOFT 08121118112D

 36 40  0  0  0  0  0  0  0  0999 V2000
   -7.8886    5.2220    0.0000 O   0  0  0
   -6.6897    5.1700    0.0000 C   0  0  0
   -5.8841    6.4354    0.0000 C   0  0  0
   -4.3855    6.3704    0.0000 C   0  0  0
   -3.6956    5.0440    0.0000 C   0  0  0
   -4.4981    3.7747    0.0000 C   0  0  0
   -5.9967    3.8397    0.0000 C   0  0  0
   -2.2054    4.8667    0.0000 C   0  0  3
   -1.4741    3.5570    0.0000 O   0  0  0
   -0.0026    3.8477    0.0000 C   0  0  0
    1.5566    3.0051    0.0000 C   0  0  0
    2.8566    3.7534    0.0000 C   0  0  0
    3.0851    5.7994    0.0000 C   0  0  0
    1.6771    5.2820    0.0000 C   0  0  0
    0.1783    5.3428    0.0000 C   0  0  0
   -1.1831    5.9726    0.0000 C   0  0  3
   -2.1999    7.0754    0.0000 C   0  0  0
   -3.2238    6.4497    0.0000 O   0  0  0
   -2.7172    8.4834    0.0000 N   0  0  0
   -2.6564    9.9821    0.0000 C   0  0  0
   -2.0266   11.3435    0.0000 C   0  0  0
   -0.9238   12.3603    0.0000 C   0  0  0
    0.4841   12.8777    0.0000 C   0  0  0
    1.9829   12.8168    0.0000 N   0  0  0
    3.3443   12.1871    0.0000 C   0  0  0
    4.3611   11.0843    0.0000 C   0  0  0
    4.8784    9.6763    0.0000 C   0  0  0
    4.8176    8.1776    0.0000 N   0  0  0
    4.1879    6.8162    0.0000 C   0  0  3
    3.9777    8.5938    0.0000 C   0  0  0
    3.4392    9.9937    0.0000 C   0  0  0
    4.2594   10.5657    0.0000 O   0  0  0
    2.3117   10.9831    0.0000 N   0  0  0
    0.8536   11.3351    0.0000 C   0  0  0
   -0.6011   10.9692    0.0000 C   0  0  0
   -1.7191    9.9692    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  8  5  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 16 15  1
  8 16  1
 16 17  1
 17 18  2
 17 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  1
 23 24  1
 24 25  1
 25 26  1
 26 27  1
 27 28  1
 29 28  1
 29 13  1
 29 30  1
 30 31  1
 31 32  2
 31 33  1
 33 34  1
 34 35  1
 35 36  1
 19 36  1
M  END
> <Name>
Molecule4151

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4200

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
492.60983

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4153
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -7.5097    8.1206    0.0000 Cl  0  0  0
   -6.4720    7.5180    0.0000 C   0  0  0
   -6.4757    6.0180    0.0000 C   0  0  0
   -5.1785    5.2648    0.0000 C   0  0  0
   -3.8775    6.0115    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 O   0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0
   -0.2489    3.5938    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -3.8739    7.5115    0.0000 C   0  0  0
   -2.8332    8.1090    0.0000 Cl  0  0  0
   -5.1711    8.2648    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 10 19  1
 14 19  1
  5 20  1
 20 21  1
 20 22  2
  2 22  1
M  END
> <Name>
Molecule4153

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4202

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
332.18074

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4154
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    5.2000   -1.2000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
  5  7  1
  7  8  1
  7  9  1
  9 10  1
  9 11  1
 11 12  2
M  END
> <Name>
Molecule4154

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4203

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
180.15587

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4159
  MOLSOFT 08121118112D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  3
   -2.3233    0.1247    0.0000 O   0  0  0
   -1.2626    2.2300    0.0000 C   0  0  0
   -2.5235    3.0440    0.0000 N   0  0  0
   -3.8573    2.3559    0.0000 N   0  0  0
   -3.9148    1.1573    0.0000 O   0  0  0
   -2.4499    4.5430    0.0000 C   0  0  0
   -3.7108    5.3570    0.0000 C   0  0  0
   -3.6520    6.5556    0.0000 O   0  0  0
   -4.7784    4.8090    0.0000 O   0  0  0
   -1.1161    5.2311    0.0000 C   0  0  0
   -1.0586    6.4298    0.0000 O   0  0  0
   -0.1066    4.5824    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  5  7  1
  7  8  1
  8  9  1
  9 10  2
  8 11  1
 11 12  1
 12 13  2
 12 14  1
 11 15  1
 15 16  2
 15 17  1
  5 18  1
 18 19  1
 18 20  1
  2 20  1
 20 21  1
M  END
> <Name>
Molecule4159

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4208

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
308.24204

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4160
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.8574   -1.6113    0.0000 O   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  3
    1.4975   -1.8485    0.0000 C   0  0  3
    1.4975   -3.0485    0.0000 O   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -1.0666   -3.0480    0.0000 Br  0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
  5 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  2 21  1
 16 21  1
M  END
> <Name>
Molecule4160

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4209

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
341.19861

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4161
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -7.7854    7.2110    0.0000 C   0  0  0
   -7.7871    6.0110    0.0000 N   0  0  0
   -8.8274    5.4128    0.0000 C   0  0  0
   -6.4889    5.2579    0.0000 C   0  0  0
   -6.4910    3.7571    0.0000 C   0  0  0
   -5.1928    3.0040    0.0000 N   0  0  0
   -5.1950    1.5032    0.0000 C   0  0  0
   -6.2352    0.9050    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 19 20  1
 20 21  1
 20 22  2
 12 22  1
 22 23  1
  9 23  2
M  END
> <Name>
Molecule4161

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4210

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
308.37759

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4173
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    9.6570    0.4044    0.0000 C   0  0  0
   10.2251   -0.6051    0.0000 C   0  0  3
   11.6738   -0.6208    0.0000 C   0  0  0
    9.4864   -1.8516    0.0000 C   0  0  0
    8.0385   -1.8381    0.0000 C   0  0  0
    7.3028   -3.0852    0.0000 C   0  0  0
    8.0151   -4.3459    0.0000 C   0  0  0
    9.4630   -4.3594    0.0000 C   0  0  0
   10.1987   -3.1123    0.0000 C   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  2  1  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  3 11  1
 10 11  2
 10 12  2
M  CHG  2  10   1  12  -1
M  END
> <Name>
Molecule4173

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4222

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
161.20374

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4181
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -1.5395    5.8509    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 N   0  0  0
   -3.8775    6.0115    0.0000 N   0  0  0
   -3.8729    7.2115    0.0000 O   0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0
   -3.6288    3.1588    0.0000 O   0  0  0
   -1.2907    2.9981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  2  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  8 17  1
 12 17  1
M  END
> <Name>
Molecule4181

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4230

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
230.2194

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4182
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6098   -3.0009    0.0000 N   0  3  0
    3.6534   -3.5933    0.0000 O   0  0  0
    1.5752   -3.6089    0.0000 O   0  5  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -2.6009    3.0010    0.0000 N   0  3  0
   -3.6410    3.5995    0.0000 O   0  0  0
   -1.5627    3.6028    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
 14 16  1
  9 17  1
 17 18  2
 17 19  1
  5 19  1
 19 20  2
  2 20  1
 20 21  1
 21 22  2
 21 23  1
M  CHG  4  14   1  16  -1  21   1  23  -1
M  END
> <Name>
Molecule4182

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4231

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
312.23382

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule4185
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -7.5097    8.1206    0.0000 Cl  0  0  0
   -6.4720    7.5180    0.0000 C   0  0  0
   -5.1711    8.2648    0.0000 C   0  0  0
   -3.8739    7.5115    0.0000 C   0  0  0
   -3.8775    6.0115    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 O   0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0
   -0.2489    3.5938    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -5.1785    5.2648    0.0000 C   0  0  0
   -6.4757    6.0180    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 10 19  1
 14 19  1
  5 20  1
 20 21  2
  2 21  1
M  END
> <Name>
Molecule4185

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4234

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
297.73568

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4187
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -3.6223    2.9731    0.0000 C   0  0  0
   -2.5672    2.4015    0.0000 C   0  0  3
   -1.2698    3.0916    0.0000 C   0  0  0
    0.0000    2.4015    0.0000 C   0  0  0
    0.0000    0.9937    0.0000 C   0  0  3
   -1.2698    0.3036    0.0000 C   0  0  3
   -1.2698   -1.0765    0.0000 C   0  0  0
    0.0000   -1.7666    0.0000 C   0  0  0
    1.1042   -1.0765    0.0000 C   0  0  3
    1.1042    0.3036    0.0000 C   0  0  3
    0.9974    1.4989    0.0000 C   0  0  0
    2.2911    0.9937    0.0000 C   0  0  0
    3.4781    0.3036    0.0000 C   0  0  0
    3.4781   -1.0765    0.0000 C   0  0  0
    2.2911   -1.6838    0.0000 C   0  0  3
    1.7794   -2.7692    0.0000 C   0  0  0
    3.8707   -1.7523    0.0000 C   0  0  0
    4.4595   -0.7066    0.0000 O   0  0  0
    4.4823   -2.7848    0.0000 O   0  0  0
   -2.7880   -0.4969    0.0000 C   0  0  0
   -4.1130    1.5458    0.0000 C   0  0  0
   -5.2255    1.9956    0.0000 O   0  0  0
   -2.5672    0.9937    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  1
  9  8  1
  9 10  1
  5 10  1
 10 11  1
 10 12  1
 12 13  1
 13 14  1
 15 14  1
  9 15  1
 15 16  1
 15 17  1
 17 18  2
 17 19  1
  6 20  1
 20 21  1
  2 21  1
 21 22  2
  6 23  1
  2 23  1
M  END
> <Name>
Molecule4187

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4236

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
318.45039

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
12

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4188
  MOLSOFT 08121118112D

 24 29  0  0  0  0  0  0  0  0999 V2000
   -5.0500    0.1200    0.0000 C   0  0  0
   -5.0500    1.5500    0.0000 C   0  0  0
   -3.8100    2.2500    0.0000 C   0  0  0
   -2.5400    1.5500    0.0000 C   0  0  0
   -2.5400    0.1200    0.0000 C   0  0  0
   -3.8100   -0.5700    0.0000 C   0  0  0
   -1.3900   -0.6000    0.0000 C   0  0  0
   -1.4100   -2.1300    0.0000 C   0  0  0
   -0.1000   -2.8900    0.0000 C   0  0  0
   -0.1000   -4.4000    0.0000 C   0  0  0
    1.2100   -5.1500    0.0000 C   0  0  0
    2.5200   -4.3800    0.0000 C   0  0  0
    2.5200   -2.8700    0.0000 C   0  0  0
    1.2100   -2.1100    0.0000 C   0  0  0
    1.1900   -0.5700    0.0000 C   0  0  0
    2.4400    0.1200    0.0000 C   0  0  0
    2.4400    1.5500    0.0000 C   0  0  0
    3.7800    2.2900    0.0000 C   0  0  0
    3.7800    3.8300    0.0000 C   0  0  0
    2.4600    4.5900    0.0000 C   0  0  0
    1.1900    3.7700    0.0000 C   0  0  0
    1.1900    2.2500    0.0000 C   0  0  0
    0.0000    1.5500    0.0000 C   0  0  0
    0.0000    0.1200    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
 22 23  1
  4 23  1
 23 24  2
  7 24  1
 15 24  1
M  END
> <Name>
Molecule4188

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4237

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
302.36796

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4189
  MOLSOFT 08121118112D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.8969    0.4545    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    4.9395   -1.3433    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.6003   -1.4978    0.0000 N   0  0  0
   -3.8990   -0.7455    0.0000 N   0  3  0
   -3.8969    0.4545    0.0000 O   0  5  0
   -5.2003   -1.4932    0.0000 C   0  0  0
   -5.2004   -2.9933    0.0000 C   0  0  0
   -6.4995   -3.7433    0.0000 C   0  0  0
   -7.7985   -2.9932    0.0000 C   0  0  0
   -7.7985   -1.4932    0.0000 C   0  0  0
   -9.0997   -0.7455    0.0000 N   0  0  0
  -10.3984   -1.4977    0.0000 C   0  0  0
  -11.4389   -0.8998    0.0000 O   0  0  0
  -10.3964   -2.6977    0.0000 C   0  0  0
   -6.4994   -0.7433    0.0000 C   0  0  0
   -6.4994    0.4567    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  1
 18 19  1
 19 20  2
 19 21  1
 17 22  2
 13 22  1
 22 23  1
  9 24  2
  5 24  1
 24 25  1
M  CHG  2  11   1  12  -1
M  END
> <Name>
Molecule4189

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
2

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4238

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
340.37639

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4194
  MOLSOFT 08121118112D

  3  2  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.3394    1.3497    0.0000 N   0  0  0
  1  2  1
  2  3  3
M  END
> <Name>
Molecule4194

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4243

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
61.4704

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4196
  MOLSOFT 08121118112D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 P   0  0  0
    5.2000   -1.2000    0.0000 S   0  0  0
    6.5000    0.7500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 C   0  0  0
    9.0999    1.9500    0.0000 C   0  0  0
    3.8760   -0.7669    0.0000 S   0  0  0
    3.8773   -2.2677    0.0000 C   0  0  0
    2.8389   -2.8692    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  1
 10 11  1
 10 12  1
  6 13  1
 13 14  1
 14 15  1
M  END
> <Name>
Molecule4196

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4245

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
290.81066

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4199
  MOLSOFT 08121118112D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -7.7933   -0.4155    0.0000 O   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  3
   -6.7243   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  3
   -5.3945    1.2000    0.0000 O   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
    0.9472    3.4697    0.0000 N   0  3  0
    1.9355    4.1504    0.0000 O   0  0  0
   -0.1363    3.9856    0.0000 O   0  5  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  5 18  1
 19 18  1
  2 19  1
 19 20  1
 17 21  1
  7 21  1
 21 22  2
 10 22  1
 14 22  1
 13 23  1
 23 24  2
 23 25  1
M  CHG  2  23   1  25  -1
M  END
> <Name>
Molecule4199

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4248

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
331.32151

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4200
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
   -7.7933   -0.4155    0.0000 O   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
  5 18  1
 18 19  2
  2 19  1
 17 20  1
  7 20  1
 20 21  2
 10 21  1
 14 21  1
M  END
> <Name>
Molecule4200

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4249

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
268.30867

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4202
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 S   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  5  7  1
M  END
> <Name>
Molecule4202

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4251

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
118.2006

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4204
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -6.0764    0.9629    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -1.0666   -3.0480    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  3
    5.1349    0.5249    0.0000 O   0  0  0
    4.0947    2.6206    0.0000 C   0  0  3
    5.1390    3.2119    0.0000 O   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 N   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  2
 10 11  1
 12 11  1
 12 13  1
 12 14  1
 14 15  1
 14 16  1
 16 17  2
 17 18  1
 11 18  2
 18 19  1
  8 19  1
 19 20  2
 20 21  1
  5 21  1
 21 22  2
  2 22  1
M  END
> <Name>
Molecule4204

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4253

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
291.34377

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4206
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
    5.2880    0.5026    0.0000 O   0  0  0
    5.3021   -0.6973    0.0000 C   0  0  0
    4.0197   -1.4569    0.0000 C   0  0  3
    3.2676   -2.7548    0.0000 O   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  3
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    6.6108   -1.4320    0.0000 C   0  0  0
    7.9025   -0.6694    0.0000 C   0  0  0
    9.2088   -1.4066    0.0000 C   0  0  0
    9.2235   -2.9065    0.0000 C   0  0  0
    7.9319   -3.6692    0.0000 C   0  0  0
    6.6256   -2.9320    0.0000 C   0  0  0
   10.5305   -3.6441    0.0000 C   0  0  0
   11.8234   -2.8835    0.0000 C   0  0  0
   13.1286   -3.6228    0.0000 C   0  0  0
   13.1410   -5.1227    0.0000 C   0  0  0
   11.8481   -5.8834    0.0000 C   0  0  0
   10.5430   -5.1441    0.0000 C   0  0  0
  1  2  2
  3  2  1
  3  4  1
  5  4  1
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  2 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 15 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
M  END
> <Name>
Molecule4206

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4255

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
300.35054

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4214
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  3
   -1.2990   -0.7500    0.0000 C   0  0  3
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
   -2.5973    1.5031    0.0000 N   0  0  0
   -3.8999    0.7576    0.0000 N   0  0  0
   -4.9372    1.3609    0.0000 O   0  0  0
   -2.5951    3.0039    0.0000 C   0  0  0
   -3.8916    3.7585    0.0000 C   0  0  0
   -3.8864    5.2585    0.0000 C   0  0  0
   -2.5847    6.0040    0.0000 C   0  0  0
   -1.2883    5.2495    0.0000 C   0  0  0
   -1.2935    3.7495    0.0000 C   0  0  0
   -2.5765    7.5048    0.0000 C   0  0  0
   -1.5343    8.0997    0.0000 O   0  0  0
   -3.6126    8.1102    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  6  8  1
  2  8  1
  8  9  1
  5 10  1
 10 11  1
 11 12  2
 10 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 16 19  1
 19 20  2
 19 21  1
M  END
> <Name>
Molecule4214

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4263

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
298.24876

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4215
  MOLSOFT 08121118112D

 21 21  0  0  0  0  0  0  0  0999 V2000
    5.1923    2.7088    0.0000 C   0  0  0
    5.1944    1.5088    0.0000 C   0  0  0
    3.8964    0.7553    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 P   0  0  0
    3.9011   -1.9455    0.0000 O   0  0  0
    5.2003   -1.4932    0.0000 N   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  3
    6.4969    0.4591    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    8.8387   -0.8872    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  1
  4 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 14 16  2
 16 17  1
 17 18  2
 12 18  1
 18 19  1
 19 20  2
 19 21  1
M  CHG  2  19   1  21  -1
M  END
> <Name>
Molecule4215

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4264

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
316.29

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4218
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
M  END
> <Name>
Molecule4218

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4267

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
100.11582

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4228
  MOLSOFT 08121118112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 P   0  0  0
    2.6000   -1.2000    0.0000 S   0  0  0
    1.2761   -0.7669    0.0000 O   0  0  0
    1.2770   -1.9669    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 S   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 N   0  0  0
    7.7999   -1.2000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  3  7  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  1
 11 13  1
 13 14  2
M  END
> <Name>
Molecule4228

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4278

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
257.26754

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4230
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
  5 11  1
 11 12  2
 11 13  1
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule4230

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4280

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
181.14548

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4241
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 Br  0  0  0
    1.2761   -0.7669    0.0000 C   0  0  0
    1.2770   -1.9669    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 N   0  3  0
    4.9394    0.1503    0.0000 O   0  0  0
    3.9000    1.9500    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  3  5  1
  5  6  1
  3  7  1
  7  8  2
  7  9  1
M  CHG  2   7   1   9  -1
M  END
> <Name>
Molecule4241

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4291

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
199.98804

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4244
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.6003   -1.4978    0.0000 C   0  0  0
   -3.6387   -0.8963    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0031   -3.0008    0.0000 N   0  0  0
    1.3039   -3.7494    0.0000 C   0  0  0
    2.3421   -3.1476    0.0000 O   0  0  0
    1.3070   -5.2502    0.0000 C   0  0  0
    2.3471   -5.8487    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  7 10  2
  3 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  1
M  END
> <Name>
Molecule4244

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4294

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
207.26888

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4247
  MOLSOFT 08121118112D

 32 35  0  0  0  0  0  0  0  0999 V2000
   -6.2488    8.0983    0.0000 C   0  0  0
   -5.2087    7.4998    0.0000 C   0  0  0
   -5.2057    5.9989    0.0000 N   0  0  0
   -6.5026    5.2436    0.0000 C   0  0  0
   -6.4988    4.0436    0.0000 C   0  0  0
   -3.9048    5.2504    0.0000 C   0  0  0
   -3.9017    3.7496    0.0000 C   0  0  0
   -2.6009    3.0010    0.0000 N   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.6009   -3.0010    0.0000 C   0  0  0
   -3.9017   -3.7496    0.0000 O   0  0  0
   -3.9048   -5.2504    0.0000 C   0  0  0
   -2.8666   -5.8522    0.0000 O   0  0  0
   -5.2057   -5.9989    0.0000 C   0  0  0
   -5.3487   -7.4793    0.0000 O   0  0  0
   -6.8170   -7.7861    0.0000 C   0  0  0
   -7.5625   -6.4844    0.0000 C   0  0  0
   -6.5549   -5.3732    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 S   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 15 17  1
 17 18  1
 18 19  1
 19 20  2
 20 21  1
 17 21  2
 12 22  1
 22 23  1
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 27 28  1
 28 29  2
 24 29  1
 29 30  1
 30 31  2
 30 32  1
  9 32  1
 22 32  2
M  END
> <Name>
Molecule4247

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4298

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
450.54994

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4251
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.2297   -5.4127    0.0000 O   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    5.1877   -7.2109    0.0000 O   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 11 13  2
 13 14  1
 14 15  1
 14 16  2
  9 16  1
M  END
> <Name>
Molecule4251

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4302

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
262.08936

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4253
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
    2.5972    1.5031    0.0000 N   0  0  0
    2.5955    2.7031    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
  3 11  1
 11 12  2
M  CHG  2   8   1  10  -1
M  END
> <Name>
Molecule4253

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4304

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
166.13414

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4255
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 N   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 N   0  0  0
    0.0000    1.2760    0.0000 N   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -2.3548    0.7651    0.0000 N   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  5  7  2
  2  7  1
M  END
> <Name>
Molecule4255

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4307

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
99.09459

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4258
  MOLSOFT 08121118112D

 28 32  0  0  0  0  0  0  0  0999 V2000
    2.4694   -2.5190    0.0000 O   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 N   0  0  0
    3.7372    0.8244    0.0000 N   0  0  0
    3.7372   -0.6045    0.0000 N   0  0  0
    5.0387   -1.3529    0.0000 N   0  0  0
    6.3375   -0.6009    0.0000 C   0  0  0
    7.6387   -1.3489    0.0000 C   0  0  0
    8.9379   -0.5992    0.0000 C   0  0  0
   10.2368   -1.3494    0.0000 C   0  0  0
   10.2366   -2.8494    0.0000 C   0  0  0
    8.9374   -3.5992    0.0000 C   0  0  0
    7.6385   -2.8490    0.0000 C   0  0  0
   11.5361   -3.6000    0.0000 C   0  0  0
   12.8366   -2.8524    0.0000 C   0  0  0
   14.1343   -3.6047    0.0000 C   0  0  0
   14.1317   -5.1047    0.0000 C   0  0  0
   12.8313   -5.8524    0.0000 C   0  0  0
   11.5336   -5.1001    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  3 11  1
 11 12  1
 12 13  2
 13 14  1
  2 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
 20 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 23 28  1
M  END
> <Name>
Molecule4258

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4310

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
365.3874

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4265
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.8552   -0.6517    0.0000 O   0  0  0
    1.6852   -0.3846    0.0000 C   0  0  0
    1.3514    1.0778    0.0000 C   0  0  0
    0.0000    1.7286    0.0000 C   0  0  0
   -1.3515    1.0777    0.0000 C   0  0  0
   -1.6852   -0.3847    0.0000 C   0  0  0
   -0.7500   -1.5574    0.0000 C   0  0  0
    0.7500   -1.5574    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  2  8  1
M  END
> <Name>
Molecule4265

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4317

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
114.14239

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4266
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
M  END
> <Name>
Molecule4266

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4318

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
128.5563

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4268
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -3.3560    1.3452    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 O   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.6187   -1.4919    0.0000 N   0  0  0
   -3.6251   -2.6919    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  4  8  2
  8  9  1
  9 10  2
  2 10  1
 10 11  1
 11 12  2
M  END
> <Name>
Molecule4268

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4320

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
167.1189

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4269
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 S   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
M  END
> <Name>
Molecule4269

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4321

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.21682

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4271
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  6  9  1
  9 10  2
  3 10  1
M  END
> <Name>
Molecule4271

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4323

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
136.19428

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4274
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
   -5.4839   -0.1718    0.0000 F   0  0  0
   -4.4400    0.4200    0.0000 C   0  0  0
   -4.4400    1.8900    0.0000 C   0  0  0
   -3.1700    2.6100    0.0000 C   0  0  0
   -1.9000    1.8700    0.0000 C   0  0  0
   -1.9000    0.3800    0.0000 C   0  0  0
   -0.6300   -0.3800    0.0000 C   0  0  0
   -0.6300   -1.8300    0.0000 C   0  0  0
   -1.9000   -2.5400    0.0000 C   0  0  0
   -3.1700   -1.8100    0.0000 C   0  0  0
   -3.1700   -0.3400    0.0000 C   0  0  0
    1.9000   -1.8300    0.0000 C   0  0  0
    3.1700   -2.5400    0.0000 C   0  0  0
    4.4400   -1.8300    0.0000 C   0  0  0
    4.4400   -0.3800    0.0000 C   0  0  0
    3.1700    0.3300    0.0000 C   0  0  0
    3.1700    1.7800    0.0000 C   0  0  0
    1.9000    2.5000    0.0000 C   0  0  0
    0.6300    1.7800    0.0000 C   0  0  0
    0.6300    0.3300    0.0000 C   0  0  0
    1.9000   -0.3800    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
  8 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
  7 20  1
 20 21  2
 12 21  1
 16 21  1
M  END
> <Name>
Molecule4274

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4326

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.29974

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4277
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -4.9395    1.3433    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  5  9  1
  9 10  2
  2 10  1
 10 11  1
M  END
> <Name>
Molecule4277

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4329

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
150.1745

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4279
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.7889    0.0269    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.3560   -1.3452    0.0000 Cl  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
 10 11  1
  2 11  2
M  END
> <Name>
Molecule4279

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4331

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
166.60758

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4285
  MOLSOFT 08121118112D

 39 41  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    2.3383    1.3500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    1.0531   -2.0753    0.0000 C   0  0  0
   -1.0530   -2.0754    0.0000 O   0  0  0
   -0.0031    3.0008    0.0000 O   0  0  0
   -1.3039    3.7494    0.0000 C   0  0  3
   -1.3092    5.2494    0.0000 C   0  0  3
   -0.2721    5.8530    0.0000 O   0  0  0
   -2.6108    5.9949    0.0000 C   0  0  3
   -2.6191    7.4957    0.0000 O   0  0  0
   -3.9225    8.2398    0.0000 C   0  0  3
   -5.2164    7.4808    0.0000 C   0  0  0
   -6.5206    8.2218    0.0000 C   0  0  3
   -7.8136    7.4598    0.0000 C   0  0  0
   -7.8036    6.2598    0.0000 N   0  0  0
   -6.5310    9.7218    0.0000 C   0  0  3
   -7.5744   10.3146    0.0000 O   0  0  0
   -5.2372   10.4807    0.0000 C   0  0  3
   -5.2455   11.6807    0.0000 O   0  0  0
   -3.9330    9.7398    0.0000 C   0  0  3
   -2.8980   10.3470    0.0000 O   0  0  0
   -3.9073    5.2404    0.0000 C   0  0  3
   -4.9486    5.8368    0.0000 N   0  0  0
   -3.9021    3.7404    0.0000 C   0  0  0
   -2.6005    2.9949    0.0000 C   0  0  3
   -2.5984    1.4941    0.0000 N   0  0  0
   -3.8966    0.7411    0.0000 C   0  0  0
   -4.9369    1.3393    0.0000 O   0  0  0
   -3.8946   -0.7598    0.0000 C   0  0  3
   -2.8543   -1.3580    0.0000 O   0  0  0
   -5.1928   -1.5128    0.0000 C   0  0  0
   -5.1912   -2.7128    0.0000 N   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  4  6  1
  6  7  1
  7  8  1
  9  8  1
  3  9  1
  9 10  1
  9 11  1
  6 12  1
 13 12  1
 13 14  1
 14 15  1
 14 16  1
 16 17  1
 18 17  1
 18 19  1
 20 19  1
 20 21  1
 21 22  1
 20 23  1
 23 24  1
 23 25  1
 25 26  1
 25 27  1
 18 27  1
 27 28  1
 16 29  1
 29 30  1
 29 31  1
 32 31  1
 13 32  1
 32 33  1
 33 34  1
 34 35  2
 36 34  1
 36 37  1
 36 38  1
 38 39  1
M  END
> <Name>
Molecule4285

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4337

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
565.65748

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4288
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 C   0  0  0
   -3.6380    2.1004    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  3
M  END
> <Name>
Molecule4288

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4340

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
133.14728

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4289
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  3  9  1
M  END
> <Name>
Molecule4289

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4341

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
121.17964

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4290
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    6.7073   -8.8766    0.0000 O   0  5  0
    5.5329   -8.6298    0.0000 N   0  3  0
    4.7323   -9.5237    0.0000 O   0  0  0
    5.0663   -7.2034    0.0000 C   0  0  0
    6.0655   -6.0846    0.0000 C   0  0  0
    5.5962   -4.6599    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    3.1285   -5.4728    0.0000 C   0  0  0
    3.5978   -6.8975    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 10 18  2
 13 18  1
  7 19  1
 19 20  2
  4 20  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4290

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4342

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
283.30516

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4291
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -5.7645   -1.7275    0.0000 O   0  5  0
   -4.7184   -2.3153    0.0000 N   0  3  0
   -4.7047   -3.5152    0.0000 O   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
    3.0410   -2.3153    0.0000 N   0  3  0
    3.0274   -3.5152    0.0000 O   0  0  0
    4.0871   -1.7275    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  7 17  1
 12 17  1
 11 18  1
 18 19  2
 18 20  1
M  CHG  4   1  -1   2   1  18   1  20  -1
M  END
> <Name>
Molecule4291

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4343

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.22431

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule4292
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -3.6410    3.5995    0.0000 C   0  0  0
   -2.6009    3.0010    0.0000 O   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -5.1981    1.4978    0.0000 C   0  0  0
   -6.2364    0.8963    0.0000 O   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -4.9360   -1.3500    0.0000 O   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  4  7  1
  7  8  1
  7  9  2
  9 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 18 19  1
 19 20  2
 19 21  1
  3 21  1
 10 21  2
M  END
> <Name>
Molecule4292

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4344

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
282.24759

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4297
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -4.4670   -2.1497    0.0000 F   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 N   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  5 14  1
  9 14  1
  6 15  2
  2 15  1
M  END
> <Name>
Molecule4297

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4349

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.20772

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4301
  MOLSOFT 08121118112D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -5.9820    4.4060    0.0000 N   0  0  0
   -5.5014    3.3065    0.0000 C   0  0  3
   -6.2601    2.0125    0.0000 C   0  0  0
   -5.2640    0.8910    0.0000 C   0  0  0
   -3.9086    1.5029    0.0000 N   0  0  0
   -4.0363    2.9847    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.8942   -1.4964    0.0000 C   0  0  0
    4.9326   -0.8949    0.0000 O   0  0  0
    3.8963   -2.6964    0.0000 O   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6486   -1.3517    0.0000 F   0  0  0
    1.2964    2.9980    0.0000 C   0  0  0
   -0.0039    3.7460    0.0000 C   0  0  0
   -0.0063    5.2460    0.0000 C   0  0  0
    1.2915    5.9981    0.0000 C   0  0  0
    1.2895    7.1981    0.0000 F   0  0  0
    2.5918    5.2503    0.0000 C   0  0  0
    2.5942    3.7503    0.0000 C   0  0  0
    3.6345    3.1520    0.0000 F   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  2  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 13 15  1
 12 16  1
 16 17  2
 16 18  1
  9 18  2
 18 19  1
 19 20  2
  7 20  1
 20 21  1
 10 22  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 25 27  1
 27 28  2
 22 28  1
 28 29  1
M  END
> <Name>
Molecule4301

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4353

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
404.3426

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4303
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
    3.9000    1.9500    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
M  END
> <Name>
Molecule4303

> <AcidHalide_Count>
1

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4355

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
106.55078

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4307
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6384   -0.9011    0.0000 C   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    2.5984   -2.7004    0.0000 C   0  0  0
    3.6377   -2.1009    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
    0.0000    3.0008    0.0000 C   0  0  0
    1.2978    3.7529    0.0000 C   0  0  0
    1.2954    5.2529    0.0000 C   0  0  0
   -0.0048    6.0009    0.0000 C   0  0  0
   -1.3026    5.2488    0.0000 C   0  0  0
   -1.3002    3.7488    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
 11 12  2
 11 13  1
  7 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule4307

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4359

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
255.31168

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4308
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.1955    0.2934    0.0000 C   0  0  0
    3.9511   -0.8815    0.0000 N   0  0  0
    2.5987   -1.5004    0.0000 N   0  0  0
    2.7343   -2.9815    0.0000 C   0  0  0
    1.8365   -3.7777    0.0000 O   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  0
    4.9531   -1.9978    0.0000 C   0  0  0
    6.1467   -1.8743    0.0000 C   0  0  0
    4.6873   -4.3927    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  2  7  1
  7  8  1
  6  9  1
  3 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
M  END
> <Name>
Molecule4308

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4360

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
203.24042

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4312
  MOLSOFT 08121118112D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -2.3085   -9.9832    0.0000 O   0  5  0
   -2.4859   -8.7964    0.0000 N   0  3  0
   -3.6025   -8.3569    0.0000 O   0  0  0
   -1.3110   -7.8624    0.0000 C   0  0  0
    0.0856   -8.4098    0.0000 C   0  0  0
    1.2579   -7.4740    0.0000 C   0  0  0
    1.0337   -5.9908    0.0000 C   0  0  0
    2.2047   -5.0521    0.0000 C   0  0  0
    1.9800   -3.5800    0.0000 N   0  0  0
    2.5400   -2.1300    0.0000 C   0  0  3
    1.0100   -2.3700    0.0000 C   0  0  3
    0.0900   -1.1500    0.0000 C   0  0  0
   -1.4500   -1.4000    0.0000 C   0  0  0
   -2.4300   -0.2100    0.0000 C   0  0  0
   -1.8700    1.2000    0.0000 C   0  0  0
   -0.3200    1.4400    0.0000 C   0  0  0
    0.5700    0.2700    0.0000 C   0  0  0
    2.1200    0.5100    0.0000 C   0  0  0
    2.6800    1.9200    0.0000 C   0  0  0
    4.2100    2.1600    0.0000 C   0  0  0
    5.1800    0.9500    0.0000 C   0  0  0
    4.6300   -0.4300    0.0000 C   0  0  0
    3.1000   -0.6700    0.0000 C   0  0  0
   -0.3630   -5.4435    0.0000 C   0  0  0
   -1.5353   -6.3793    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
 10  9  1
 10 11  1
 11  9  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 10 23  1
 18 23  1
  7 24  1
 24 25  2
  4 25  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4312

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4364

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
328.36394

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4313
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    5.3028   -4.5970    0.0000 Cl  0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.4530   -2.0330    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.3560   -1.3452    0.0000 Cl  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 12 14  2
 14 15  1
  6 15  2
  9 15  1
M  END
> <Name>
Molecule4313

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4365

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
261.12774

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4316
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000   -0.7500    0.0000 C   0  0  0
    5.2000   -1.5000    0.0000 C   0  0  0
    6.2394   -0.9003    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  3
  4  5  1
  5  6  1
M  END
> <Name>
Molecule4316

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4368

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
86.08923

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4319
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  3
   -6.2385    0.8914    0.0000 O   0  0  0
   -3.9026    2.2040    0.0000 O   0  0  0
   -3.9055    3.7040    0.0000 C   0  0  0
   -5.2060    4.4515    0.0000 C   0  0  3
   -5.2082    5.6515    0.0000 O   0  0  0
   -6.5036    3.6990    0.0000 C   0  0  3
   -7.5439    4.2970    0.0000 O   0  0  0
   -6.5007    2.1990    0.0000 C   0  0  3
   -7.5314    1.5844    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  8  7  1
  8  9  1
  8 10  1
 10 11  1
 12 11  1
 12 13  1
 12 14  1
 14 15  1
 14 16  1
  8 16  1
 16 17  1
  5 18  1
 18 19  2
  2 19  1
M  END
> <Name>
Molecule4319

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4371

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
269.29366

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4322
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  1
  9 11  2
  4 11  1
M  END
> <Name>
Molecule4322

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4374

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
156.09625

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4326
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.9752   -5.7969    0.0000 C   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.4530   -2.0330    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.3560   -1.3452    0.0000 Cl  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 13 15  2
 15 16  1
  7 16  2
 10 16  1
M  END
> <Name>
Molecule4326

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4378

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
254.73584

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4328
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
   -2.6003   -1.4978    0.0000 N   0  3  0
   -3.6387   -0.8963    0.0000 O   0  0  0
   -2.6024   -2.6978    0.0000 O   0  5  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  2
  4 10  1
 10 11  1
  9 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule4328

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4380

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
195.21842

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4330
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -2.0337    3.6184    0.0000 C   0  0  0
   -0.9971    3.0138    0.0000 O   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.6187   -1.4919    0.0000 C   0  0  0
   -3.6267   -2.9927    0.0000 C   0  0  0
   -4.6688   -3.5878    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  5  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
  3 14  1
 10 14  2
M  END
> <Name>
Molecule4330

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4382

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
192.21118

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4332
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
M  END
> <Name>
Molecule4332

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4384

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
137.13928

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4336
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Cl  0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  2  5  1
M  END
> <Name>
Molecule4336

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4388

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
90.55138

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4343
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.6281   -2.2462    0.0000 C   0  0  0
   -1.1385   -3.3418    0.0000 Br  0  0  0
   -2.3548    0.7651    0.0000 Br  0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  1
  6 10  1
M  END
> <Name>
Molecule4343

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4397

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
271.89146

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4344
  MOLSOFT 08121118112D

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 O   0  0  0
   -5.2003    1.4932    0.0000 N   0  0  0
   -6.4990    0.7409    0.0000 O   0  0  0
   -7.8003    1.4887    0.0000 C   0  0  0
   -9.0990    0.7364    0.0000 C   0  0  0
  -10.4007    1.4818    0.0000 C   0  0  0
  -11.6971    0.7273    0.0000 C   0  0  0
  -11.6919   -0.7727    0.0000 C   0  0  0
  -10.3903   -1.5182    0.0000 C   0  0  0
   -9.0939   -0.7637    0.0000 C   0  0  0
   -5.2060    2.9940    0.0000 C   0  0  0
   -4.1689    3.5976    0.0000 O   0  0  0
   -6.5082    3.7403    0.0000 C   0  0  0
   -6.5161    5.2403    0.0000 C   0  0  0
   -7.8190    5.9835    0.0000 C   0  0  0
   -9.1141    5.2268    0.0000 C   0  0  0
   -9.1063    3.7268    0.0000 C   0  0  0
   -7.8034    2.9836    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
 12 21  1
 21 22  2
 21 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 23 28  1
M  END
> <Name>
Molecule4344

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4398

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
377.38996

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4350
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  0  0
   -2.5955   -2.7031    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  2  7  1
  6  8  1
  8  9  2
M  END
> <Name>
Molecule4350

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4404

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
128.17228

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4351
  MOLSOFT 08121118112D

 42 44  0  0  0  0  0  0  0  0999 V2000
    1.4254   -7.7705    0.0000 C   0  0  0
    2.6003   -8.0149    0.0000 S   0  0  0
    3.6004   -6.8959    0.0000 C   0  0  0
    5.0698   -7.2015    0.0000 C   0  0  0
    6.0699   -6.0824    0.0000 C   0  0  3
    5.5974   -4.6579    0.0000 N   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.3299   -5.2503    0.0000 O   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  3
    4.4530   -2.0330    0.0000 N   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    7.5396   -6.3865    0.0000 C   0  0  0
    8.3374   -5.4901    0.0000 O   0  0  0
    8.0120   -7.8110    0.0000 N   0  0  0
    9.4817   -8.1150    0.0000 C   0  0  3
   10.4772   -6.9918    0.0000 C   0  0  0
   10.0032   -5.5678    0.0000 C   0  0  0
   10.7991   -4.6698    0.0000 O   0  0  0
    8.8276   -5.3272    0.0000 O   0  0  0
    9.9542   -9.5395    0.0000 C   0  0  0
    9.1564  -10.4359    0.0000 O   0  0  0
   11.4239   -9.8435    0.0000 N   0  0  0
   11.8964  -11.2681    0.0000 C   0  0  3
   13.3661  -11.5721    0.0000 C   0  0  0
   13.8386  -12.9966    0.0000 C   0  0  0
   15.3070  -13.3026    0.0000 C   0  0  0
   15.7764  -14.7273    0.0000 C   0  0  0
   14.7772  -15.8461    0.0000 C   0  0  0
   13.3087  -15.5402    0.0000 C   0  0  0
   12.8394  -14.1155    0.0000 C   0  0  0
   10.9009  -12.3912    0.0000 C   0  0  0
   11.2799  -13.5298    0.0000 O   0  0  0
    9.7253  -12.1506    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  2
  9  7  1
  9 10  1
  9 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 12 20  1
 15 20  1
  5 21  1
 21 22  2
 21 23  1
 24 23  1
 24 25  1
 25 26  1
 26 27  2
 26 28  1
 24 29  1
 29 30  2
 29 31  1
 32 31  1
 32 33  1
 33 34  1
 34 35  2
 35 36  1
 36 37  2
 37 38  1
 38 39  2
 34 39  1
 32 40  1
 40 41  2
 40 42  1
M  END
> <Name>
Molecule4351

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4405

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
596.69774

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4357
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
    1.2995    2.9981    0.0000 N   0  3  0
    2.3396    3.5967    0.0000 O   0  0  0
    0.2613    3.5999    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
  9 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule4357

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4411

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.19466

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4360
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  3
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    3.8934   -5.2570    0.0000 C   0  0  0
    5.1924   -6.0070    0.0000 C   0  0  0
    5.1924   -7.2070    0.0000 O   0  0  0
    6.4915   -5.2571    0.0000 N   0  0  0
    6.4915   -3.7571    0.0000 C   0  0  0
    7.5307   -3.1571    0.0000 O   0  0  0
    5.1925   -3.0070    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  2
  9 11  1
  4 11  1
  2 12  1
 12 13  1
 13 14  1
 14 15  2
 14 16  1
 16 17  1
 17 18  2
 17 19  1
 12 19  1
M  END
> <Name>
Molecule4360

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4414

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.26914

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4369
  MOLSOFT 08121118112D

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -3.6375   -0.9049    0.0000 O   0  0  0
   -2.5951   -3.0039    0.0000 O   0  0  0
   -3.8933   -3.7570    0.0000 N   0  0  0
   -3.8912   -5.2578    0.0000 O   0  0  0
   -5.1894   -6.0109    0.0000 C   0  0  0
   -5.1872   -7.5117    0.0000 C   0  0  0
   -6.4836   -8.2663    0.0000 C   0  0  0
   -6.4784   -9.7663    0.0000 C   0  0  0
   -5.1768  -10.5118    0.0000 C   0  0  0
   -3.8804   -9.7573    0.0000 C   0  0  0
   -3.8856   -8.2573    0.0000 C   0  0  0
   -5.1959   -3.0115    0.0000 C   0  0  0
   -5.2001   -1.8115    0.0000 O   0  0  0
   -6.4933   -3.7661    0.0000 C   0  0  0
   -7.7963   -3.0229    0.0000 C   0  0  0
   -9.0914   -3.7797    0.0000 C   0  0  0
   -9.0836   -5.2796    0.0000 C   0  0  0
   -7.7807   -6.0229    0.0000 C   0  0  0
   -6.4855   -5.2661    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  7  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
 12 21  1
 21 22  2
 21 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 23 28  1
M  END
> <Name>
Molecule4369

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4423

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
377.38996

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4372
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
    1.2990    3.7500    0.0000 C   0  0  3
    2.5926    4.5000    0.0000 O   0  0  0
    1.2990    5.2500    0.0000 C   0  0  3
    0.0000    6.0000    0.0000 C   0  0  3
   -0.0001    7.2000    0.0000 O   0  0  0
   -1.2991    5.2500    0.0000 C   0  0  3
   -2.3383    5.8500    0.0000 O   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  7  6  1
  7  8  1
  9  8  1
  7  9  1
  9 10  1
 10 11  1
 10 12  1
 12 13  1
 12 14  1
  6 14  1
 14 15  2
 15 16  1
 16 17  2
  5 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
  2 23  1
 18 23  1
M  END
> <Name>
Molecule4372

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4426

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
306.35512

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4374
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  3
    1.5548   -3.6021    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  5  3  1
  5  6  1
  5  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
M  END
> <Name>
Molecule4374

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4428

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
213.66078

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4376
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -5.1933    2.7032    0.0000 C   0  0  0
   -5.1950    1.5032    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.6009   -3.0010    0.0000 O   0  0  0
   -3.6410   -3.5995    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -5.1981   -1.4978    0.0000 C   0  0  0
   -6.2364   -0.8963    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
 14 16  1
  5 16  2
 16 17  1
 17 18  1
 18 19  1
 17 20  2
  3 20  1
 20 21  1
 21 22  1
M  END
> <Name>
Molecule4376

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4430

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
298.29006

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4379
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 S   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
    6.2391   -0.6002    0.0000 O   0  0  0
    5.2000   -1.2000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  2
  6  9  1
M  END
> <Name>
Molecule4379

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4433

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.21197

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4385
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    1.2963    2.2453    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  0
   -5.1962    3.0000    0.0000 C   0  0  0
   -6.4952    3.7500    0.0000 C   0  0  0
   -7.7942    3.0000    0.0000 C   0  0  0
   -7.7942    1.5000    0.0000 C   0  0  0
   -8.8335    0.9000    0.0000 O   0  0  0
   -6.4952    0.7500    0.0000 C   0  0  0
   -5.1962    1.5000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  2
 10 20  1
 14 20  1
 21  7  1
  2 21  1
 21 22  1
M  END
> <Name>
Molecule4385

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4439

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
294.30136

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4386
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.5213  -10.3678    0.0000 C   0  0  0
    6.4833   -9.7656    0.0000 C   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 N   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  3
    5.1929   -3.0062    0.0000 C   0  0  0
    5.1932   -1.8062    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    6.4889   -5.2601    0.0000 N   0  0  0
    6.4893   -4.0601    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  7 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
  5 18  1
 18 19  2
M  END
> <Name>
Molecule4386

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4440

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
266.33607

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4391
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  3  0
    3.6394    0.5997    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  2  6  1
M  CHG  1   3   1
M  END
> <Name>
Molecule4391

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4445

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
90.10112

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
2

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4394
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.9411   -3.6532    0.0000 C   0  0  0
    3.5610   -2.5149    0.0000 C   0  0  0
    4.5403   -1.4244    0.0000 C   0  0  0
    4.0729    0.0000    0.0000 C   0  0  0
    4.8653    0.9011    0.0000 O   0  0  0
    2.5595    0.2893    0.0000 C   0  0  0
    2.0921    1.7360    0.0000 N   0  0  0
    0.6232    2.0476    0.0000 C   0  0  0
    0.2391    3.1845    0.0000 C   0  0  0
   -0.3338    0.9348    0.0000 C   0  0  0
   -1.8473    0.9348    0.0000 C   0  0  0
   -2.8710    2.0476    0.0000 C   0  0  0
   -4.3400    1.7360    0.0000 C   0  0  0
   -4.8073    0.2671    0.0000 C   0  0  0
   -3.7613   -0.8235    0.0000 C   0  0  0
   -2.2924   -0.4674    0.0000 C   0  0  0
   -1.0683   -1.3576    0.0000 N   0  0  0
    0.0890   -0.4674    0.0000 C   0  0  0
    1.5802   -0.7790    0.0000 C   0  0  0
    2.0921   -2.2256    0.0000 C   0  0  0
    1.3075   -3.1336    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  1
  8 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
 17 18  2
 10 18  1
 18 19  1
  6 19  2
 19 20  1
  2 20  1
 20 21  2
M  END
> <Name>
Molecule4394

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4448

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.28937

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4396
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.9447   -5.8498    0.0000 C   0  0  0
    3.9048   -5.2510    0.0000 C   0  0  0
    3.9021   -3.7502    0.0000 O   0  0  0
    2.6015   -3.0012    0.0000 C   0  0  0
    1.5631   -3.6028    0.0000 O   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    1.5601   -2.1013    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8990   -0.7507    0.0000 C   0  0  0
    5.1977   -1.5013    0.0000 C   0  0  0
    6.4971   -0.7520    0.0000 C   0  0  0
    6.4979    0.7480    0.0000 C   0  0  0
    7.5374    1.3474    0.0000 Cl  0  0  0
    5.1992    1.4987    0.0000 C   0  0  0
    3.8998    0.7493    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
  6 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 18 20  1
 20 21  2
 15 21  1
M  END
> <Name>
Molecule4396

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4450

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
325.18656

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4397
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    5.9752   -5.7969    0.0000 C   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 O   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.4530   -2.0330    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  3
    1.1877   -3.7465    0.0000 C   0  0  0
    0.3899   -4.6429    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
   -0.9971    3.0138    0.0000 N   0  3  0
   -2.0337    3.6184    0.0000 O   0  0  0
    0.0446    3.6095    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  6  4  1
  6  7  1
  7  8  3
  6  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
  9 17  2
 12 17  1
 13 18  1
 18 19  2
 18 20  1
M  CHG  2  18   1  20  -1
M  END
> <Name>
Molecule4397

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4451

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
291.28256

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4398
  MOLSOFT 08121118112D

 22 22  0  0  0  0  0  0  0  0999 V2000
   10.4024   -2.6841    0.0000 O   0  0  0
   10.4003   -1.4841    0.0000 C   0  0  0
   11.4386   -0.8827    0.0000 O   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  3
    6.4990   -0.7409    0.0000 N   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    5.2024   -2.6932    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
    7.7998   -2.9895    0.0000 C   0  0  0
    6.7608   -3.5898    0.0000 O   0  0  0
    8.8391   -3.5895    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 13 15  2
 15 16  1
 15 17  1
 17 18  2
 11 18  1
 18 19  1
  5 20  1
 20 21  2
 20 22  1
M  END
> <Name>
Molecule4398

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4452

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
370.56989

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4402
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  0  0
   -2.5955   -2.7031    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  2  7  1
  6  8  1
  8  9  2
M  END
> <Name>
Molecule4402

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4456

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
148.59075

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4403
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -2.3778    2.4403    0.0000 C   0  0  0
   -2.0045    1.2999    0.0000 N   0  0  0
   -2.8792    0.0850    0.0000 C   0  0  0
   -4.0792    0.0850    0.0000 N   0  0  0
   -2.0045   -1.1298    0.0000 N   0  0  0
   -0.5831   -0.6682    0.0000 C   0  0  0
    0.7168   -1.4214    0.0000 C   0  0  0
    1.9924   -0.6682    0.0000 C   0  0  0
    3.3044   -1.4214    0.0000 C   0  0  0
    4.6043   -0.6682    0.0000 C   0  0  0
    4.6043    0.8382    0.0000 C   0  0  0
    3.3044    1.5915    0.0000 C   0  0  0
    1.9924    0.8382    0.0000 C   0  0  0
    0.7168    1.5915    0.0000 C   0  0  0
   -0.5831    0.8382    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
  2 15  1
  6 15  1
M  END
> <Name>
Molecule4403

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4457

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.23584

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4404
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
    5.6741    2.1833    0.0000 C   0  0  0
    6.0398    1.0404    0.0000 C   0  0  0
    7.2125    0.7860    0.0000 O   0  0  0
    5.0302   -0.0701    0.0000 N   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  0
   -4.0376    2.5780    0.0000 O   0  0  0
   -3.6811    0.3133    0.0000 C   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    1.1095   -0.5221    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 11 13  2
 13 14  1
 14 15  2
  9 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
  5 20  1
 20 21  2
  8 21  1
 16 21  1
M  END
> <Name>
Molecule4404

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4458

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
275.30131

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4405
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 C   0  0  0
    9.0999    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  1
 11 13  1
M  END
> <Name>
Molecule4405

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4459

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
188.22094

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4406
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  2  8  1
M  END
> <Name>
Molecule4406

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4460

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
112.08676

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4413
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 I   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  2
  4 10  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4413

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4467

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
249.00593

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4415
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -2.3272    3.6028    0.0000 N   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 N   0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  3 12  1
  7 12  1
M  END
> <Name>
Molecule4415

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4469

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
161.16398

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4416
  MOLSOFT 08121118112D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.0907   -2.3426    0.0000 O   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
   -3.6202   -1.4892    0.0000 S   0  0  0
   -4.6557   -0.8828    0.0000 O   0  0  0
   -3.6279   -2.6892    0.0000 O   0  0  0
   -4.6632   -2.0826    0.0000 O   0  0  0
    4.0896    0.0290    0.0000 C   0  0  0
    4.8413   -1.2265    0.0000 N   0  0  0
    6.2957   -0.8876    0.0000 C   0  0  0
    7.5238   -1.7558    0.0000 C   0  0  0
    8.8943   -1.0990    0.0000 C   0  0  0
    9.0155    0.3911    0.0000 C   0  0  0
    7.7693    1.2608    0.0000 C   0  0  0
    6.4170    0.6025    0.0000 C   0  0  0
    5.0365    1.1722    0.0000 C   0  0  0
    4.7468    2.3367    0.0000 O   0  0  0
   10.3761    1.0245    0.0000 S   0  0  0
   11.3590    0.3362    0.0000 O   0  0  0
   10.4812    2.2199    0.0000 O   0  0  0
   11.4638    1.5314    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  2 10  1
  5 10  1
  8 11  1
 11 12  2
 11 13  2
 11 14  1
  3 15  1
 15 16  1
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
 22 23  1
 15 23  2
 23 24  1
 20 25  1
 25 26  2
 25 27  2
 25 28  1
M  END
> <Name>
Molecule4416

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4470

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
422.38919

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4417
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 N   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule4417

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4471

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
153.13868

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4418
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
M  END
> <Name>
Molecule4418

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4472

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
141.59812

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4419
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
    3.9000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
M  END
> <Name>
Molecule4419

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4473

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
86.1323

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4420
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -1.0666   -3.0480    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 N   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -6.3617   -1.7244    0.0000 C   0  0  0
   -6.4140   -2.9233    0.0000 O   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
  3 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  1
 17 20  1
 20 21  2
  2 21  1
 14 21  1
M  END
> <Name>
Molecule4420

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4474

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
273.3285

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4421
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -7.8009    1.2773    0.0000 C   0  0  0
   -6.7720    1.8949    0.0000 C   0  0  0
   -6.7928    3.0947    0.0000 C   0  0  0
   -5.4597    1.1658    0.0000 C   0  0  3
   -5.4597   -0.2914    0.0000 C   0  0  0
   -4.1773   -1.0298    0.0000 C   0  0  0
   -2.8950   -0.2914    0.0000 C   0  0  3
   -3.5085    0.7399    0.0000 C   0  0  0
   -1.5349    0.5440    0.0000 O   0  0  0
   -2.8950    1.2046    0.0000 C   0  0  3
   -4.1773    1.9429    0.0000 C   0  0  0
  1  2  1
  2  3  2
  4  2  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
 10  9  1
  7 10  1
 10 11  1
  4 11  1
M  END
> <Name>
Molecule4421

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4475

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.23344

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4422
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.1470   -8.1099    0.0000 O   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    6.4855   -8.2648    0.0000 N   0  0  0
    6.4833   -9.7656    0.0000 C   0  0  0
    7.7815  -10.5187    0.0000 C   0  0  0
    7.7816  -12.0187    0.0000 C   0  0  0
    9.0806  -12.7688    0.0000 C   0  0  0
   10.3797  -12.0188    0.0000 C   0  0  0
   10.3797  -10.5188    0.0000 C   0  0  0
    9.0807   -9.7688    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
  2 15  1
 15 16  1
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
M  END
> <Name>
Molecule4422

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4476

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
298.33972

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4423
  MOLSOFT 08121118112D

 26 30  0  0  0  0  0  0  0  0999 V2000
    2.9973    3.9844    0.0000 O   0  5  0
    3.6436    2.9734    0.0000 N   0  3  0
    4.8424    3.0280    0.0000 O   0  0  0
    2.9511    1.6395    0.0000 C   0  0  0
    3.8256    0.4372    0.0000 C   0  0  0
    3.0604   -0.8526    0.0000 C   0  0  0
    1.4865   -0.9181    0.0000 C   0  0  0
    0.7214   -2.2079    0.0000 C   0  0  0
    1.4428   -3.5195    0.0000 C   0  0  0
    0.7214   -4.8311    0.0000 C   0  0  0
   -0.7870   -4.7874    0.0000 C   0  0  0
   -1.5302   -3.4758    0.0000 C   0  0  0
   -0.7651   -2.2079    0.0000 C   0  0  0
   -1.5084   -0.8963    0.0000 C   0  0  0
   -2.9074   -0.8526    0.0000 C   0  0  0
   -3.8474    0.4372    0.0000 C   0  0  0
   -2.8418    1.7488    0.0000 C   0  0  0
   -1.5084    1.7051    0.0000 C   0  0  0
   -0.7433    2.9949    0.0000 C   0  0  0
    0.7651    2.9949    0.0000 C   0  0  0
    1.5084    1.6832    0.0000 C   0  0  0
    0.7433    0.3716    0.0000 C   0  0  0
   -0.7433    0.3935    0.0000 C   0  0  0
    3.8511   -2.1286    0.0000 N   0  3  0
    5.0506   -2.0917    0.0000 O   0  0  0
    3.2837   -3.1860    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  4 21  1
 21 22  1
  7 22  1
 22 23  2
 14 23  1
 18 23  1
  6 24  1
 24 25  2
 24 26  1
M  CHG  4   1  -1   2   1  24   1  26  -1
M  END
> <Name>
Molecule4423

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4477

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
342.30439

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
5

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule4424
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -4.6688    3.5878    0.0000 C   0  0  0
   -3.6267    2.9927    0.0000 C   0  0  0
   -3.6187    1.4919    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  1
  7 11  1
 11 12  2
  4 12  1
M  END
> <Name>
Molecule4424

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4478

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
162.18519

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4427
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -4.4571    0.6166    0.0000 O   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  3
   -3.4277   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 N   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  3
   -2.1367    1.8928    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  8 13  1
 13 14  2
  5 14  1
 15 14  1
  2 15  1
 15 16  1
M  END
> <Name>
Molecule4427

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4481

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
213.23193

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4428
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  2
  4 11  1
 11 12  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4428

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4482

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.44458

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4430
  MOLSOFT 08121118112D

  6  6  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 N   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  2  6  1
M  END
> <Name>
Molecule4430

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4484

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
85.10778

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
1

$$$$
Molecule4433
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
   -4.0376    2.5780    0.0000 O   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  3
   -3.6811    0.3133    0.0000 C   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  3
   -1.3952    3.1223    0.0000 O   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    1.1095   -0.5221    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  7  6  1
  2  7  1
  7  8  1
  6  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
  5 17  1
 17 18  2
  9 18  1
 13 18  1
M  END
> <Name>
Molecule4433

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4487

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
236.26528

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4434
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    5.9752   -5.7969    0.0000 C   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.4530   -2.0330    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
  7 15  2
 10 15  1
M  END
> <Name>
Molecule4434

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4488

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
220.29078

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4438
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.1541   -0.9053    0.0000 C   0  0  0
    5.1933   -1.5053    0.0000 C   0  0  0
    6.2324   -0.9050    0.0000 O   0  0  0
    5.1929   -3.0062    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    2.8509   -5.8560    0.0000 O   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    5.1895   -7.5109    0.0000 C   0  0  0
    6.4885   -8.2610    0.0000 C   0  0  0
    7.7875   -7.5110    0.0000 C   0  0  0
    7.7876   -6.0110    0.0000 C   0  0  0
    6.4885   -5.2610    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
  5 15  1
 15 16  2
 15 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
M  END
> <Name>
Molecule4438

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4492

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
319.73966

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4442
  MOLSOFT 08121118112D

 40 41  0  0  0  0  0  0  0  0999 V2000
   16.8968    0.4772    0.0000 C   0  0  0
   16.8989   -0.7228    0.0000 C   0  0  0
   15.6002   -1.4751    0.0000 C   0  0  0
   14.2989   -0.7273    0.0000 C   0  0  0
   13.0002   -1.4796    0.0000 C   0  0  0
   11.6990   -0.7319    0.0000 C   0  0  0
   10.4003   -1.4841    0.0000 C   0  0  0
   10.4024   -2.6841    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    5.2024   -2.6932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    1.0531   -2.0753    0.0000 C   0  0  0
   -1.0530   -2.0754    0.0000 C   0  0  0
   18.2002   -1.4705    0.0000 C   0  0  0
   19.4989   -0.7183    0.0000 C   0  0  0
   20.8002   -1.4660    0.0000 C   0  0  0
   22.0989   -0.7138    0.0000 C   0  0  0
   22.0968    0.4862    0.0000 C   0  0  0
   23.4002   -1.4615    0.0000 C   0  0  0
   24.6988   -0.7092    0.0000 C   0  0  0
   26.0001   -1.4570    0.0000 C   0  0  0
   26.0002   -2.9570    0.0000 C   0  0  0
   24.9610   -3.5571    0.0000 C   0  0  0
   27.2993   -3.7070    0.0000 C   0  0  0
   28.5983   -2.9569    0.0000 C   0  0  0
   28.5983   -1.4569    0.0000 C   0  0  0
   27.2992   -0.7070    0.0000 C   0  0  0
   26.2461   -0.1317    0.0000 C   0  0  0
   28.3523   -0.1316    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  1
 20 21  1
 21 22  1
 16 22  1
 22 23  1
 22 24  1
  2 25  1
 25 26  2
 26 27  1
 27 28  2
 28 29  1
 28 30  1
 30 31  2
 31 32  1
 32 33  2
 33 34  1
 33 35  1
 35 36  1
 36 37  1
 37 38  1
 32 38  1
 38 39  1
 38 40  1
M  END
> <Name>
Molecule4442

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4496

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
536.87263

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4443
  MOLSOFT 08121118112D

 21 21  0  0  0  0  0  0  0  0999 V2000
   10.1135  -14.8756    0.0000 C   0  0  0
    9.0755  -14.2734    0.0000 C   0  0  0
    9.0776  -12.7726    0.0000 C   0  0  0
    7.7794  -12.0195    0.0000 C   0  0  0
    7.7815  -10.5187    0.0000 C   0  0  0
    6.4833   -9.7656    0.0000 C   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
    0.0000    2.7000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 16 15  1
 16 17  1
 16 18  1
 19 18  1
 19 20  1
 19 21  1
 14 21  1
M  END
> <Name>
Molecule4443

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4497

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
297.51906

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4447
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
   -3.8818    3.9381    0.0000 Br  0  0  0
   -4.2466    2.7949    0.0000 C   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  0
   -3.6811    0.3133    0.0000 C   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  0
    1.1095   -0.5221    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
  6 16  1
 16 17  2
  3 17  1
 15 18  2
  7 18  1
 11 18  1
M  END
> <Name>
Molecule4447

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4501

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
295.17323

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4448
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  3  4  1
M  END
> <Name>
Molecule4448

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4502

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
122.99168

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4457
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -2.0337    3.6184    0.0000 O   0  0  0
   -0.9971    3.0138    0.0000 N   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.1295   -4.3524    0.0000 C   0  0  0
    5.5991   -4.6533    0.0000 C   0  0  0
    6.5944   -3.5310    0.0000 C   0  0  0
    6.1201   -2.1080    0.0000 C   0  0  0
    4.6506   -1.8071    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
 10 11  1
  7 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
M  END
> <Name>
Molecule4457

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4511

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
241.24864

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4458
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.0464    3.5682    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
    3.0746    1.1530    0.0000 S   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  4 13  1
  8 13  1
  5 14  1
  2 14  1
M  END
> <Name>
Molecule4458

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4512

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
201.24768

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4459
  MOLSOFT 08121118112D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6384   -0.9011    0.0000 C   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    2.5984   -2.7004    0.0000 C   0  0  0
    3.6377   -2.1009    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 O   0  0  0
   -5.2003    1.4932    0.0000 N   0  0  0
   -6.4990    0.7409    0.0000 O   0  0  0
   -7.8003    1.4887    0.0000 C   0  0  0
   -9.0990    0.7364    0.0000 C   0  0  0
  -10.4007    1.4818    0.0000 C   0  0  0
  -11.6971    0.7273    0.0000 C   0  0  0
  -11.6919   -0.7727    0.0000 C   0  0  0
  -10.3903   -1.5182    0.0000 C   0  0  0
   -9.0939   -0.7637    0.0000 C   0  0  0
   -5.2060    2.9940    0.0000 C   0  0  0
   -4.1689    3.5976    0.0000 O   0  0  0
   -6.5082    3.7403    0.0000 C   0  0  0
   -6.5161    5.2403    0.0000 C   0  0  0
   -7.8190    5.9835    0.0000 C   0  0  0
   -9.1141    5.2268    0.0000 C   0  0  0
   -9.1063    3.7268    0.0000 C   0  0  0
   -7.8034    2.9836    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  8 11  1
 11 12  2
 11 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
 14 23  1
 23 24  2
 23 25  1
 25 26  2
 26 27  1
 27 28  2
 28 29  1
 29 30  2
 25 30  1
M  END
> <Name>
Molecule4459

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4513

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
403.4703

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4460
  MOLSOFT 08121118112D

 25 30  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    1.2963    2.2453    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -5.1962    1.5000    0.0000 N   0  0  0
   -5.1962    3.0000    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  0
   -3.8971    5.2500    0.0000 C   0  0  0
   -5.1962    6.0000    0.0000 C   0  0  0
   -6.4952    5.2500    0.0000 C   0  0  0
   -7.7943    6.0000    0.0000 C   0  0  0
   -9.0933    5.2500    0.0000 C   0  0  0
   -9.0933    3.7500    0.0000 C   0  0  0
   -7.7942    3.0000    0.0000 C   0  0  0
   -6.4952    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 12 21  1
 16 21  1
 13 22  1
 22 23  2
  6 23  1
 10 23  1
 24  7  1
  2 24  1
 24 25  1
M  END
> <Name>
Molecule4460

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4514

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
329.3487

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4469
  MOLSOFT 08121118112D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -1.2777    5.9976    0.0000 C   0  0  0
   -1.2688    7.4976    0.0000 C   0  0  0
   -2.5634    8.2553    0.0000 C   0  0  0
   -3.8669    7.5130    0.0000 C   0  0  0
   -3.8757    6.0130    0.0000 C   0  0  0
   -5.1815    5.2730    0.0000 N   0  3  0
   -6.2163    5.8807    0.0000 O   0  0  0
   -5.1907    4.0730    0.0000 O   0  5  0
   -2.5576    9.7561    0.0000 N   0  3  0
   -3.5941   10.3608    0.0000 O   0  0  0
   -1.5159   10.3517    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 19 20  1
 20 21  2
 20 22  1
 17 23  1
 23 24  2
 23 25  1
M  CHG  4  20   1  22  -1  23   1  25  -1
M  END
> <Name>
Molecule4469

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4523

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
338.27439

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule4470
  MOLSOFT 08121118112D

 25 30  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
    0.0000    3.0000    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  3
   -0.0015    0.0026    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -3.8971   -3.7500    0.0000 C   0  0  0
   -3.8971   -5.2500    0.0000 C   0  0  0
   -2.5980   -6.0000    0.0000 C   0  0  0
   -2.5980   -7.5000    0.0000 C   0  0  0
   -1.2990   -8.2500    0.0000 C   0  0  0
    0.0000   -7.5000    0.0000 C   0  0  0
    0.0000   -6.0000    0.0000 C   0  0  0
   -1.2990   -5.2500    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  5  3  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
 10  9  1
  5 10  1
 10 11  1
  5 11  1
 10 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
 22 23  1
 14 23  1
 23 24  2
 24 25  1
  2 25  1
 12 25  2
M  END
> <Name>
Molecule4470

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4524

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
331.36458

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4474
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -1.9327   -3.2863    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  3
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    3.0746    1.1530    0.0000 S   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.0464    3.5682    0.0000 N   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  7  6  1
  7  2  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 12 14  2
 14 15  1
  6 15  1
 10 15  2
M  END
> <Name>
Molecule4474

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4528

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
221.3219

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4482
  MOLSOFT 08121118112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    4.9372   -1.3609    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -6.4994   -0.4568    0.0000 Cl  0  0  0
   -9.0998    3.7409    0.0000 N   0  3  0
  -10.1382    3.1394    0.0000 O   0  0  0
   -9.1020    4.9409    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  9 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 19 20  1
 17 21  1
 21 22  2
 21 23  1
M  CHG  2  21   1  23  -1
M  END
> <Name>
Molecule4482

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4536

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
332.78477

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4483
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.9413   -0.8879    0.0000 N   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
    0.1233   -2.3813    0.0000 C   0  0  0
   -1.0701   -2.5072    0.0000 O   0  0  0
    0.8288   -3.3521    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  2  6  1
  2  7  1
  7  8  2
  7  9  1
M  END
> <Name>
Molecule4483

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4537

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
129.15704

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4489
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.6232    3.4464    0.0000 C   0  0  0
    1.5300    2.2500    0.0000 C   0  0  3
    0.0800    1.6900    0.0000 C   0  0  3
    0.1001    0.4902    0.0000 C   0  0  0
   -1.2700    2.1600    0.0000 C   0  0  3
   -2.3695    2.6407    0.0000 C   0  0  0
   -0.2587    2.8059    0.0000 O   0  0  0
   -2.5600    1.4700    0.0000 C   0  0  0
   -3.5943    2.0784    0.0000 O   0  0  0
   -2.5400    0.2400    0.0000 O   0  0  0
   -1.4200   -0.7900    0.0000 C   0  0  0
   -1.3900   -2.4900    0.0000 C   0  0  0
   -2.2900   -3.8500    0.0000 C   0  0  0
   -1.2400   -5.0900    0.0000 C   0  0  0
    0.3000   -4.4700    0.0000 N   0  0  0
    1.8500   -4.9000    0.0000 C   0  0  0
    2.7300   -3.4500    0.0000 C   0  0  0
    1.6800   -2.2700    0.0000 C   0  0  3
    1.5700   -0.8500    0.0000 O   0  0  0
    2.6500    0.0600    0.0000 C   0  0  0
    3.7429   -0.4355    0.0000 O   0  0  0
    2.6200    1.6200    0.0000 C   0  0  0
    3.6536    2.2297    0.0000 C   0  0  0
    0.1600   -2.8900    0.0000 C   0  0  3
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  5  6  1
  5  7  1
  5  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 18 17  1
 18 19  1
 19 20  1
 20 21  2
 20 22  1
  2 22  1
 22 23  2
 18 24  1
 24 12  1
 24 15  1
M  END
> <Name>
Molecule4489

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4543

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
335.39479

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4490
  MOLSOFT 08121118112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 N   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.6060   -6.0003    0.0000 C   0  0  0
   -2.6060   -7.5003    0.0000 C   0  0  0
   -1.3070   -8.2503    0.0000 C   0  0  0
   -1.3070   -9.4503    0.0000 N   0  0  0
   -0.0080   -7.5003    0.0000 C   0  0  0
   -0.0079   -6.0003    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 N   0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0
   -1.3070    5.2502    0.0000 C   0  0  0
   -2.3471    5.8487    0.0000 O   0  0  0
    1.2938    3.7562    0.0000 C   0  0  0
    1.2890    5.2570    0.0000 C   0  0  0
    2.3260    5.8610    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
 10 16  1
  4 17  1
 17 18  1
 18 19  1
 19 20  1
 17 21  1
 21 22  1
 22 23  1
M  END
> <Name>
Molecule4490

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4544

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
314.38217

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4492
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.9752   -5.7969    0.0000 C   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.4530   -2.0330    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.3560   -1.3452    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 13 15  2
 15 16  1
  7 16  2
 10 16  1
M  END
> <Name>
Molecule4492

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4546

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
234.31735

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4493
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.3393    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
M  END
> <Name>
Molecule4493

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4547

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
182.30248

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4494
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  2
  9 11  1
M  END
> <Name>
Molecule4494

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4549

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
156.13602

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4495
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0
   -1.3092    5.2494    0.0000 C   0  0  0
   -2.6108    5.9949    0.0000 C   0  0  0
   -2.6150    7.1949    0.0000 C   0  0  0
   -3.9073    5.2404    0.0000 C   0  0  0
   -4.9486    5.8368    0.0000 N   0  0  0
   -3.9021    3.7404    0.0000 C   0  0  0
   -5.1977    2.9828    0.0000 C   0  0  0
   -5.1918    1.7829    0.0000 C   0  0  0
   -2.6005    2.9949    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
  9 11  2
 11 12  1
 11 13  1
 13 14  1
 14 15  1
 13 16  2
  7 16  1
  5 17  2
 17 18  1
 18 19  1
 18 20  2
  3 20  1
 20 21  1
M  END
> <Name>
Molecule4495

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4550

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
282.42313

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4499
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    5.3028   -4.5970    0.0000 Cl  0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.4530   -2.0330    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  6 14  2
  9 14  1
M  END
> <Name>
Molecule4499

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4554

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.68268

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4502
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -2.5030    2.7388    0.0000 O   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    5.0387   -1.3529    0.0000 N   0  3  0
    6.0772   -0.7516    0.0000 O   0  0  0
    5.0406   -2.5529    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
  2 14  1
  6 14  2
 10 15  1
 15 16  2
 15 17  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule4502

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4557

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
227.21545

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4506
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 F   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
M  END
> <Name>
Molecule4506

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4561

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
96.1023

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4508
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -4.2950    0.7495    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.1918    3.8285    0.0000 N   0  0  0
    2.4327    5.1232    0.0000 S   0  0  0
    3.0250    6.1668    0.0000 O   0  0  0
    1.2327    5.1147    0.0000 O   0  0  0
    1.8252    6.1581    0.0000 O   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    4.2483    0.9031    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  2
 13 15  2
 13 16  1
 11 17  1
  8 17  1
 17 18  1
  9 19  2
  5 19  1
 19 20  1
  2 20  2
M  END
> <Name>
Molecule4508

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4563

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
293.30174

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4512
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.8329   -3.0529    0.0000 C   0  0  0
    3.1255   -2.0835    0.0000 C   0  0  0
    1.6332   -2.2426    0.0000 C   0  0  3
    1.1470   -3.3397    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 N   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 O   0  0  0
   -2.6394    0.8543    0.0000 C   0  0  0
   -3.5300    0.0501    0.0000 O   0  0  0
   -2.8910    2.0276    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
  5 10  1
 10 11  1
  9 12  1
 12 13  2
 12 14  1
M  END
> <Name>
Molecule4512

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4567

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.231

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4519
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    7.5299    2.6823    0.0000 C   0  0  0
    6.4140    2.2411    0.0000 C   0  0  0
    6.1942    0.7573    0.0000 C   0  0  0
    4.7992    0.2058    0.0000 C   0  0  0
    3.6284    1.1358    0.0000 C   0  0  0
    3.8440    2.6219    0.0000 C   0  0  0
    5.2389    3.1734    0.0000 C   0  0  0
    2.1968    0.6852    0.0000 C   0  0  0
    0.9876    1.5922    0.0000 N   0  0  0
   -0.2419    0.7054    0.0000 C   0  0  0
   -1.7333    0.7457    0.0000 S   0  0  0
   -2.1968   -0.7054    0.0000 C   0  0  0
   -0.9876   -1.5720    0.0000 C   0  0  0
    0.2217   -0.7054    0.0000 N   0  0  0
    1.7333   -0.7256    0.0000 C   0  0  0
    2.6107   -1.9399    0.0000 N   0  3  0
    3.8045   -1.8182    0.0000 O   0  0  0
    2.1195   -3.0348    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 10 14  1
 14 15  1
  8 15  2
 15 16  1
 16 17  2
 16 18  1
M  CHG  2  16   1  18  -1
M  END
> <Name>
Molecule4519

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4574

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
261.29964

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4527
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.1955    0.2934    0.0000 C   0  0  0
    3.9511   -0.8815    0.0000 N   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  3
    2.7343   -2.9815    0.0000 C   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  0
    4.9531   -1.9978    0.0000 C   0  0  0
    6.1467   -1.8743    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  3  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  5  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  5  6  1
  2  6  1
  6  7  2
  3  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule4527

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4582

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
192.21447

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4529
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  2
  2  9  1
  7 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
M  END
> <Name>
Molecule4529

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4584

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
269.08354

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4530
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8003    1.4887    0.0000 C   0  0  0
   -8.8387    0.8872    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  7 14  1
 14 15  2
  4 15  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4530

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4585

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
203.19406

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4533
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0037    2.7002    0.0000 N   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    5.1950    1.5032    0.0000 N   0  3  0
    5.1933    2.7032    0.0000 O   0  0  0
    6.2352    0.9050    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 10 15  1
 13 16  1
 16 17  2
 16 18  1
M  CHG  2  16   1  18  -1
M  END
> <Name>
Molecule4533

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4588

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
239.22946

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4535
  MOLSOFT 08121118112D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.3030    4.7265    0.0000 C   0  0  0
    2.3520    4.1437    0.0000 O   0  0  0
    2.3775    2.6434    0.0000 C   0  0  0
    3.7071    1.8770    0.0000 C   0  0  0
    3.7071    0.3910    0.0000 C   0  0  0
    5.0106   -0.3530    0.0000 O   0  0  0
    6.0472    0.2515    0.0000 C   0  0  0
    2.4088   -0.3598    0.0000 C   0  0  0
    2.4088   -1.8770    0.0000 C   0  0  0
    1.0949   -2.6434    0.0000 C   0  0  0
   -0.1877   -1.8770    0.0000 C   0  0  0
   -1.4860   -2.6434    0.0000 C   0  0  0
   -2.7999   -1.8770    0.0000 C   0  0  0
   -2.7999   -0.3598    0.0000 C   0  0  0
   -3.8948    0.6257    0.0000 O   0  0  0
   -3.2691    1.9709    0.0000 C   0  0  0
   -1.7832    1.7988    0.0000 O   0  0  0
   -1.4860    0.3910    0.0000 C   0  0  0
   -0.1877   -0.3598    0.0000 C   0  0  0
    1.0949    0.3910    0.0000 C   0  0  0
    1.0949    1.8770    0.0000 C   0  0  0
   -1.4816   -4.1440    0.0000 C   0  0  0
   -2.5186   -4.7477    0.0000 O   0  0  0
   -0.6139   -4.6411    0.0000 O   0  0  0
    1.0830   -4.1439    0.0000 N   0  3  0
    2.1170   -4.7529    0.0000 O   0  0  0
    0.2128   -4.6367    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  5  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 14 18  1
 18 19  2
 11 19  1
 19 20  1
  8 20  1
 20 21  2
  3 21  1
 12 22  1
 22 23  2
 22 24  1
 10 25  1
 25 26  2
 25 27  1
M  CHG  2  25   1  27  -1
M  END
> <Name>
Molecule4535

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4590

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
371.29771

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4537
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -3.0598    1.5900    0.0000 C   0  0  0
   -3.0700    0.3900    0.0000 C   0  0  3
   -4.3000    1.1000    0.0000 C   0  0  0
   -5.5200    0.3900    0.0000 C   0  0  0
   -5.5200   -1.0100    0.0000 C   0  0  0
   -4.3000   -1.7200    0.0000 C   0  0  3
   -3.2740   -2.3424    0.0000 C   0  0  0
   -3.0700   -1.0100    0.0000 C   0  0  3
   -1.8500   -1.7200    0.0000 C   0  0  0
   -0.6300   -1.0100    0.0000 C   0  0  0
   -0.6300    0.3900    0.0000 C   0  0  3
    0.6000    1.1000    0.0000 C   0  0  0
    0.6000    2.5000    0.0000 C   0  0  3
   -0.6300    3.2300    0.0000 C   0  0  0
   -1.8500    2.5200    0.0000 C   0  0  0
   -1.8500    1.1000    0.0000 C   0  0  3
    3.1000    2.5000    0.0000 C   0  0  0
    3.9866    3.3087    0.0000 C   0  0  0
    3.1000    0.3900    0.0000 C   0  0  3
    3.9951   -0.4092    0.0000 O   0  0  0
   -5.5980   -2.5072    0.0000 C   0  0  0
   -6.6369   -1.9067    0.0000 O   0  0  0
   -5.5990   -3.7072    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  2  8  1
  8  9  1
  9 10  1
 11 10  1
 11 12  1
 13 12  1
 13 14  1
 14 15  1
 16 15  1
  2 16  1
 11 16  1
 13 17  1
 17 18  2
 19 17  1
 11 19  1
 19 20  1
  6 21  1
 21 22  2
 21 23  1
M  END
> <Name>
Molecule4537

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4592

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
318.4504

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
12

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4540
  MOLSOFT 08121118112D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 N   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 O   0  3  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 N   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
    0.0046   -3.0009    0.0000 C   0  0  0
    1.3089   -3.7420    0.0000 C   0  0  0
    1.3192   -5.2419    0.0000 C   0  0  0
    0.0254   -6.0008    0.0000 C   0  0  0
   -1.2788   -5.2598    0.0000 C   0  0  0
   -1.2891   -3.7598    0.0000 C   0  0  0
   -2.5955   -3.0210    0.0000 C   0  0  0
   -3.6297   -3.6296    0.0000 O   0  0  0
   -2.6041   -2.0211    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  2
 10 11  1
 11 12  2
  6 12  1
 12 13  1
 13 14  2
  4 14  1
 14 15  1
 15 16  2
  2 16  1
 13 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
 22 23  1
 23 24  2
 23 25  1
M  CHG  1   5   1
M  END
> <Name>
Molecule4540

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4595

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
331.34469

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4542
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 S   0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0
   -2.5986    0.3004    0.0000 O   0  0  0
   -2.5998    3.0012    0.0000 C   0  0  0
   -3.8993    3.7504    0.0000 C   0  0  0
   -3.9002    5.2504    0.0000 C   0  0  0
   -2.6017    6.0012    0.0000 C   0  0  0
   -1.3022    5.2521    0.0000 C   0  0  0
   -1.3012    3.7521    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  2
  2  9  1
  7 10  1
 10 11  2
 10 12  2
 10 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
M  END
> <Name>
Molecule4542

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4597

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
305.13724

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4543
  MOLSOFT 08121118112D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 S   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8391   -0.6002    0.0000 C   0  0  0
    7.7999   -1.2000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 S   0  0  0
   10.1394    0.1503    0.0000 C   0  0  0
    3.9031    2.2508    0.0000 C   0  0  0
    4.9431    2.8494    0.0000 O   0  0  0
    2.8649    2.8526    0.0000 O   0  0  0
  1  2  1
  2  3  1
  4  3  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  8 10  1
  8 11  1
 11 12  1
  4 13  1
 13 14  2
 13 15  1
M  END
> <Name>
Molecule4543

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4598

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
251.36617

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4544
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -5.5270    0.5841    0.0000 C   0  0  0
   -4.3400    0.7600    0.0000 C   0  0  0
   -3.7800    2.1600    0.0000 C   0  0  0
   -2.2900    2.3700    0.0000 C   0  0  0
   -1.3700    1.1800    0.0000 C   0  0  0
    0.0800    1.3900    0.0000 C   0  0  0
    1.0100    0.2000    0.0000 C   0  0  0
    2.5000    0.4100    0.0000 C   0  0  0
    3.0600    1.8000    0.0000 C   0  0  0
    4.5400    2.0000    0.0000 C   0  0  0
    5.4900    0.8300    0.0000 C   0  0  3
    6.6781    0.9984    0.0000 O   0  0  0
    4.9100   -0.5400    0.0000 C   0  0  3
    5.6412   -1.4915    0.0000 O   0  0  0
    3.4200   -0.7500    0.0000 C   0  0  0
    2.8500   -2.1400    0.0000 C   0  0  0
    1.3700   -2.3400    0.0000 C   0  0  0
    0.4400   -1.1500    0.0000 C   0  0  0
   -1.0100   -1.3600    0.0000 C   0  0  0
   -2.0400   -2.7400    0.0000 C   0  0  0
   -3.6300   -2.0900    0.0000 C   0  0  0
   -3.4200   -0.3900    0.0000 C   0  0  0
   -1.9300   -0.1800    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 11 10  1
 11 12  1
 11 13  1
 13 14  1
 13 15  1
  8 15  2
 15 16  1
 16 17  2
 17 18  1
  7 18  1
 18 19  2
 19 20  1
 20 21  1
 21 22  1
  2 22  1
 22 23  2
  5 23  1
 19 23  1
M  END
> <Name>
Molecule4544

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4599

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
302.36641

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4548
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 S   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Cl  0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
    3.6391   -0.6002    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  1
  3  6  1
M  END
> <Name>
Molecule4548

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4604

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
185.8877

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4558
  MOLSOFT 08121118112D

 31 34  0  0  0  0  0  0  0  0999 V2000
   17.8535   -4.3701    0.0000 C   0  0  0
   16.6998   -4.3718    0.0000 O   0  0  0
   15.9755   -3.1237    0.0000 C   0  0  0
   16.6965   -1.8746    0.0000 C   0  0  0
   15.9752   -0.6257    0.0000 C   0  0  0
   16.6941    0.6256    0.0000 N   0  0  0
   15.9707    1.8741    0.0000 S   0  0  0
   16.5454    2.8746    0.0000 O   0  0  0
   14.8168    1.8721    0.0000 O   0  0  0
   15.3918    2.8722    0.0000 C   0  0  0
   14.5330   -0.6259    0.0000 C   0  0  0
   13.8121   -1.8749    0.0000 C   0  0  0
   14.5332   -3.1239    0.0000 C   0  0  0
   13.8093   -4.3723    0.0000 N   0  0  0
   12.3664   -4.3704    0.0000 C   0  0  0
   11.6336   -5.6125    0.0000 C   0  0  0
   12.3431   -6.8680    0.0000 C   0  0  0
   11.6103   -8.1102    0.0000 C   0  0  0
   10.1680   -8.0968    0.0000 C   0  0  0
    9.4584   -6.8412    0.0000 C   0  0  0
   10.1912   -5.5991    0.0000 C   0  0  0
    9.4816   -4.3435    0.0000 N   0  0  0
   10.2143   -3.1190    0.0000 C   0  0  0
    9.5049   -1.8459    0.0000 C   0  0  0
   10.2377   -0.6037    0.0000 C   0  0  0
   11.6801   -0.6171    0.0000 C   0  0  0
   12.3896   -1.8727    0.0000 C   0  0  0
   11.6566   -3.1324    0.0000 C   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  2
  7 10  1
  5 11  2
 11 12  1
 12 13  2
  3 13  1
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 16 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 15 28  1
 23 28  1
 26 30  1
 29 30  2
 29 31  2
M  CHG  2  29   1  31  -1
M  END
> <Name>
Molecule4558

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
1

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4614

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
434.47102

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4566
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.1385   -3.3418    0.0000 Br  0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    2.3548    0.7651    0.0000 Br  0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 O   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  4  6  1
  6  7  2
  6  8  1
  8  9  1
  3  9  1
M  END
> <Name>
Molecule4566

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4622

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
255.89206

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4568
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 N   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 N   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 S   0  0  0
    0.0000    2.7767    0.0000 C   0  0  0
    1.1393    3.7252    0.0000 O   0  0  0
    0.5656    5.1112    0.0000 C   0  0  0
   -0.9298    4.9939    0.0000 C   0  0  0
   -1.2803    3.5354    0.0000 C   0  0  0
    1.3461    6.3901    0.0000 N   0  3  0
    0.7722    7.4440    0.0000 O   0  0  0
    2.5457    6.3605    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  2  6  1
  4  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
  7 11  2
  9 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule4568

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4624

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
211.1979

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4569
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.6000   -1.2000    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    1.3497    0.0000 N   0  0  0
  2  1  1
  2  3  1
  3  4  2
  2  5  1
  5  6  3
M  END
> <Name>
Molecule4569

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4625

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
81.11578

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4572
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -2.1367    1.8928    0.0000 N   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
  2 15  1
  6 15  1
M  END
> <Name>
Molecule4572

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4628

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
193.24384

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4573
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2907   -2.9981    0.0000 N   0  0  0
   -2.5870   -3.7544    0.0000 N   0  0  0
   -2.5812   -5.2552    0.0000 C   0  0  0
   -3.8758   -6.0130    0.0000 C   0  0  0
   -3.8669   -7.5130    0.0000 C   0  0  0
   -2.5634   -8.2553    0.0000 C   0  0  0
   -1.2688   -7.4976    0.0000 C   0  0  0
   -1.2777   -5.9976    0.0000 C   0  0  0
   -2.5545   -9.7561    0.0000 S   0  0  0
   -3.5898  -10.3629    0.0000 O   0  0  0
   -1.5116  -10.3496    0.0000 O   0  0  0
   -2.5468  -10.9560    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 11 14  1
 14 15  2
 14 16  2
 14 17  1
  5 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
  2 23  1
 18 23  1
M  END
> <Name>
Molecule4573

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4629

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
328.34248

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4574
  MOLSOFT 08121118112D

 29 30  0  0  0  0  0  0  0  0999 V2000
    4.2386    9.8339    0.0000 C   0  0  0
    4.6355    8.7014    0.0000 O   0  0  0
    3.6578    7.5627    0.0000 C   0  0  3
    2.6256    8.1748    0.0000 C   0  0  0
    3.6398    6.0620    0.0000 C   0  0  3
    4.6720    5.4499    0.0000 O   0  0  0
    2.3316    5.3264    0.0000 C   0  0  0
    1.2995    5.9385    0.0000 O   0  0  0
    2.3137    3.8257    0.0000 O   0  0  0
    1.0055    3.0900    0.0000 C   0  0  0
    0.9876    1.5922    0.0000 C   0  0  0
    2.1968    0.6852    0.0000 C   0  0  0
    1.7333   -0.7256    0.0000 C   0  0  0
    0.2217   -0.7054    0.0000 N   0  0  0
   -0.9876   -1.5720    0.0000 C   0  0  0
   -2.1968   -0.7054    0.0000 C   0  0  0
   -1.7333    0.7457    0.0000 C   0  0  3
   -2.5978    1.9688    0.0000 O   0  0  0
   -4.0924    1.8325    0.0000 C   0  0  0
   -4.5952    0.7430    0.0000 O   0  0  0
   -4.9585    3.0582    0.0000 C   0  0  0
   -6.4531    2.9219    0.0000 C   0  0  0
   -7.1457    3.9020    0.0000 C   0  0  0
   -4.4557    4.1478    0.0000 C   0  0  0
   -0.2419    0.7054    0.0000 C   0  0  3
    4.9747    6.8096    0.0000 C   0  0  0
    6.0214    7.3964    0.0000 C   0  0  0
    4.9900    8.0095    0.0000 C   0  0  0
    6.0064    6.1967    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
  5  7  1
  7  8  2
  7  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 17 16  1
 17 18  1
 18 19  1
 19 20  2
 19 21  1
 21 22  2
 22 23  1
 21 24  1
 17 25  1
 25 11  1
 25 14  1
  5 26  1
 26 27  1
 26 28  1
 26 29  1
M  END
> <Name>
Molecule4574

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4630

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
411.48921

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4576
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
  -11.4513    1.3341    0.0000 C   0  0  0
  -10.4109    0.7361    0.0000 C   0  0  0
  -10.4090   -0.4639    0.0000 C   0  0  0
  -11.4491    0.1343    0.0000 C   0  0  0
   -9.1121    1.4882    0.0000 O   0  0  0
   -7.8109    0.7403    0.0000 C   0  0  0
   -7.8090   -0.4597    0.0000 O   0  0  0
   -6.5121    1.4924    0.0000 N   0  0  0
   -5.2109    0.7445    0.0000 N   0  0  0
   -3.9122    1.4966    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0
   -1.2928    2.6973    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 13 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
 20 21  1
 11 21  1
 21 22  1
M  END
> <Name>
Molecule4576

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
2

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4632

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
306.31712

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
2

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4578
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  1
 10 12  2
  5 12  1
M  END
> <Name>
Molecule4578

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4634

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
168.15002

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4579
  MOLSOFT 08121118112D

 34 40  0  0  0  0  0  0  0  0999 V2000
    3.8742    4.9147    0.0000 O   0  0  0
    3.8890    3.7148    0.0000 C   0  0  0
    5.1369    3.0183    0.0000 C   0  0  0
    6.5010    3.7729    0.0000 C   0  0  0
    7.7489    3.0183    0.0000 C   0  0  0
    7.7199    1.3931    0.0000 C   0  0  0
    6.4139    0.6965    0.0000 C   0  0  0
    5.1369    1.4511    0.0000 C   0  0  0
    3.8890    0.6965    0.0000 C   0  0  0
    3.9121   -0.5032    0.0000 O   0  0  0
    2.5249    1.4511    0.0000 C   0  0  0
    2.6120    2.9603    0.0000 C   0  0  0
    1.3350    3.7148    0.0000 C   0  0  0
    0.0290    2.9603    0.0000 C   0  0  0
    0.0000    1.5091    0.0000 C   0  0  0
   -1.2480    0.7546    0.0000 N   0  0  0
   -1.2480   -0.7256    0.0000 C   0  0  0
   -2.5830   -1.4801    0.0000 C   0  0  0
   -3.8599   -0.7256    0.0000 C   0  0  0
   -3.8283    0.4740    0.0000 O   0  0  0
   -5.1950   -1.4221    0.0000 C   0  0  0
   -6.4719   -0.6675    0.0000 C   0  0  0
   -7.7779   -1.4221    0.0000 C   0  0  0
   -7.7779   -3.0473    0.0000 C   0  0  0
   -6.4719   -3.7439    0.0000 C   0  0  0
   -5.1950   -2.9893    0.0000 C   0  0  0
   -3.8599   -3.7439    0.0000 C   0  0  0
   -3.8484   -4.9438    0.0000 O   0  0  0
   -2.5830   -2.9893    0.0000 C   0  0  0
   -1.2480   -3.7439    0.0000 C   0  0  0
    0.0000   -2.9312    0.0000 C   0  0  0
    0.0000   -1.4221    0.0000 C   0  0  0
    1.2770   -0.7256    0.0000 N   0  0  0
    1.2770    0.7546    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  2
  2 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  1
 19 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 21 26  1
 26 27  2
 27 28  1
 27 29  1
 18 29  1
 29 30  2
 30 31  1
 31 32  2
 17 32  1
 32 33  1
 33 34  2
 11 34  1
 15 34  1
M  END
> <Name>
Molecule4579

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4635

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
442.42175

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
5

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4581
  MOLSOFT 08121118112D

 11 13  0  0  0  0  0  0  0  0999 V2000
    1.4500   -0.8000    0.0000 C   0  0  0
    0.2500   -1.4900    0.0000 C   0  0  0
   -0.9200   -0.8000    0.0000 C   0  0  0
   -2.1100   -1.4900    0.0000 C   0  0  0
   -3.3000   -0.8000    0.0000 C   0  0  0
   -3.3000    0.5600    0.0000 C   0  0  0
   -2.1100    1.2400    0.0000 N   0  0  0
   -0.9200    0.5600    0.0000 C   0  0  0
    0.2500    1.2400    0.0000 C   0  0  3
    1.4400    1.9200    0.0000 O   0  0  0
    1.4500    0.5600    0.0000 C   0  0  3
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  9  8  1
  9 10  1
 11 10  1
 11  1  1
  9 11  1
M  END
> <Name>
Molecule4581

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4637

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
147.17386

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4582
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.9007   -3.4520    0.0000 C   0  0  0
    3.9007   -2.2520    0.0000 C   0  0  0
    5.2000   -1.5007    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 P   0  0  0
    5.2000    1.2000    0.0000 S   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 S   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  1
  8 10  1
  4 11  1
 11 12  1
 12 13  1
M  END
> <Name>
Molecule4582

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4638

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
262.7575

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4583
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 P   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    7.5391    1.3502    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  7 10  1
M  END
> <Name>
Molecule4583

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4639

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
169.07308

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4585
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  8 10  1
M  END
> <Name>
Molecule4585

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4641

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
136.14792

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4587
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    3.9000    1.9500    0.0000 Br  0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  4  3  1
  4  5  1
  4  6  1
  6  7  1
M  END
> <Name>
Molecule4587

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4643

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
250.35938

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4588
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.9863   -7.1749    0.0000 C   0  0  0
    1.2830   -6.2026    0.0000 O   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    3.0890   -4.7091    0.0000 O   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 Br  0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -0.4775   -3.7676    0.0000 N   0  3  0
   -1.1797   -2.7945    0.0000 O   0  0  0
   -0.9694   -4.8621    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  1
  9 11  2
 11 12  1
  7 12  2
  5 13  1
 13 14  2
 13 15  1
M  CHG  2  13   1  15  -1
M  END
> <Name>
Molecule4588

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4645

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.04093

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4590
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    5.2035   -3.1687    0.0000 C   0  0  0
    4.0102   -3.2959    0.0000 N   0  0  0
    3.5241   -4.3930    0.0000 C   0  0  0
    3.1255   -2.0835    0.0000 C   0  0  0
    1.6332   -2.2426    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 N   0  0  0
   -2.3548    0.7651    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  3
   -1.6281   -2.2462    0.0000 C   0  0  0
   -1.0157   -3.6164    0.0000 N   0  0  0
   -1.7190   -4.5887    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 11  9  1
 11  6  1
 11 12  1
 12 13  2
 13 14  1
M  END
> <Name>
Molecule4590

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4647

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.26542

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4594
  MOLSOFT 08121118112D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 N   0  0  0
   15.5999   -1.2000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 N   0  0  0
   17.9393    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 13 15  1
 15 16  2
M  END
> <Name>
Molecule4594

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4651

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
228.37422

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4595
  MOLSOFT 08121118112D

 50 53  0  0  0  0  0  0  0  0999 V2000
    7.5213  -10.3678    0.0000 C   0  0  0
    6.4833   -9.7656    0.0000 C   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  3
    5.1929   -3.0062    0.0000 C   0  0  0
    5.1933   -1.5053    0.0000 C   0  0  0
    6.4928   -0.7545    0.0000 C   0  0  0
    6.4932    0.4455    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
   -6.5002    3.7446    0.0000 C   0  0  0
   -6.5050    5.2446    0.0000 C   0  0  0
   -7.8065    5.9905    0.0000 C   0  0  0
   -9.1031    5.2364    0.0000 C   0  0  0
   -9.0983    3.7364    0.0000 C   0  0  0
   -7.7969    2.9905    0.0000 C   0  0  0
  -10.4052    5.9826    0.0000 C   0  0  0
  -10.4124    7.4827    0.0000 C   0  0  0
  -11.7150    8.2265    0.0000 C   0  0  0
  -13.0105    7.4703    0.0000 C   0  0  0
  -14.3153    8.2118    0.0000 O   0  0  0
  -15.6104    7.4534    0.0000 C   0  0  0
  -16.9152    8.1949    0.0000 C   0  0  3
  -16.9281    9.6957    0.0000 C   0  0  0
  -18.2338   10.4358    0.0000 C   0  0  0
  -18.2466   11.9365    0.0000 C   0  0  0
  -19.2906   12.5283    0.0000 C   0  0  0
  -18.2103    7.4364    0.0000 C   0  0  0
  -19.5152    8.1780    0.0000 C   0  0  0
  -20.8103    7.4195    0.0000 C   0  0  0
  -22.1151    8.1611    0.0000 C   0  0  0
  -23.4102    7.4026    0.0000 C   0  0  0
  -24.4535    7.9955    0.0000 C   0  0  0
  -13.0033    5.9703    0.0000 C   0  0  0
  -11.7007    5.2265    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
  7 12  1
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 17 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 20 25  1
 23 26  1
 26 27  2
 27 28  1
 28 29  2
 29 30  1
 30 31  2
 26 31  1
 29 32  1
 32 33  2
 33 34  1
 34 35  2
 35 36  1
 36 37  1
 38 37  1
 38 39  1
 39 40  1
 40 41  1
 41 42  1
 38 43  1
 43 44  1
 44 45  1
 45 46  1
 46 47  1
 47 48  1
 35 49  1
 49 50  2
 32 50  1
M  END
> <Name>
Molecule4595

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4652

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
675.03644

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4598
  MOLSOFT 08121118112D

 33 36  0  0  0  0  0  0  0  0999 V2000
   -6.2308    3.6061    0.0000 C   0  0  0
   -5.1928    3.0040    0.0000 C   0  0  0
   -5.1950    1.5032    0.0000 N   0  0  0
   -6.4976    0.7577    0.0000 C   0  0  0
   -7.5349    1.3610    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    5.1950    1.5032    0.0000 N   0  3  0
    5.1928    3.0040    0.0000 C   0  0  0
    6.2308    3.6061    0.0000 C   0  0  0
    6.4976    0.7577    0.0000 C   0  0  0
    7.5349    1.3610    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
    0.0046   -3.0009    0.0000 C   0  0  0
   -1.2951   -3.7500    0.0000 C   0  0  0
   -1.2962   -5.2500    0.0000 C   0  0  0
    0.0023   -6.0009    0.0000 C   0  0  0
    1.3019   -5.2519    0.0000 C   0  0  0
    1.3030   -3.7519    0.0000 C   0  0  0
    2.6048   -3.0051    0.0000 C   0  0  0
    3.6428   -3.6073    0.0000 O   0  0  0
    2.6073   -2.0051    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 15 18  1
 18 19  1
 14 20  1
 20 21  2
 11 21  1
 21 22  1
 22 23  1
  9 23  1
 23 24  2
  6 24  1
 10 25  1
 25 26  2
 26 27  1
 27 28  2
 28 29  1
 29 30  2
 25 30  1
 30 31  1
 31 32  2
 31 33  1
M  CHG  1  15   1
M  END
> <Name>
Molecule4598

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4655

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
443.55733

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4599
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -9.5395    2.9148    0.0000 C   0  0  0
   -8.3461    3.0404    0.0000 O   0  0  0
   -7.4631    1.8269    0.0000 C   0  0  0
   -5.9730    1.9836    0.0000 C   0  0  3
   -4.9669    0.8711    0.0000 C   0  0  0
   -3.6168    1.4950    0.0000 N   0  0  0
   -3.7580    2.9756    0.0000 C   0  0  0
   -2.8632    3.7753    0.0000 O   0  0  0
   -5.2259    3.2843    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 S   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
    4.0872    0.0382    0.0000 C   0  0  3
    4.7008   -0.9930    0.0000 O   0  0  0
    4.8208    1.3475    0.0000 C   0  0  0
    6.3215    1.3677    0.0000 C   0  0  0
    7.0552    2.6770    0.0000 C   0  0  0
    7.6418    3.7238    0.0000 N   0  0  0
  1  2  1
  2  3  1
  4  3  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  4  9  1
  6 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 13 17  1
 17 18  2
 10 18  1
 19 15  1
 19 20  1
 19 21  1
 21 22  1
 22 23  1
 23 24  3
M  END
> <Name>
Molecule4599

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4656

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
347.38887

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4600
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  5  7  1
M  END
> <Name>
Molecule4600

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4657

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
120.5343

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4601
  MOLSOFT 08121118112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 N   0  0  0
    8.8394    0.5997    0.0000 C   0  0  0
    5.1969   -1.5008    0.0000 C   0  0  0
    6.2351   -2.1026    0.0000 O   0  0  0
    3.8961   -2.2494    0.0000 N   0  0  0
    3.8936   -3.4494    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  1
  6 11  1
 11 12  2
 11 13  1
 13 14  1
M  END
> <Name>
Molecule4601

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4658

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
204.18388

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4602
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -5.1933    2.7032    0.0000 C   0  0  0
   -5.1950    1.5032    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    3.8968   -0.7501    0.0000 O   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0058    3.0010    0.0000 O   0  0  0
   -1.0307    3.6057    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  1
  8 10  2
 10 11  1
 11 12  2
 11 13  1
 13 14  1
 14 15  2
 15 16  1
 10 16  1
 16 17  2
 17 18  1
 18 19  1
 17 20  1
  7 20  1
 20 21  2
  3 21  1
 14 22  1
M  END
> <Name>
Molecule4602

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4659

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
302.27875

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4604
  MOLSOFT 08121118112D

 15 18  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -1.2991    5.2500    0.0000 N   0  0  0
    0.0000    6.0000    0.0000 C   0  0  0
    1.2990    5.2500    0.0000 C   0  0  0
    1.2990    3.7500    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -1.2963   -2.2453    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  3 12  1
  7 12  1
 13  4  1
 13 14  1
 15 14  1
 15  1  1
 13 15  1
M  END
> <Name>
Molecule4604

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4661

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.23254

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4606
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
M  END
> <Name>
Molecule4606

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4663

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
118.17415

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4607
  MOLSOFT 08121118112D

 42 43  0  0  0  0  0  0  0  0999 V2000
   10.1394   -1.3343    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 O   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    6.4969    0.4591    0.0000 O   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 N   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 O   0  0  0
   -1.0432   -3.5994    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -6.4987    3.7473    0.0000 N   0  0  0
   -6.4990    5.2481    0.0000 N   0  0  0
   -7.7984    5.9992    0.0000 C   0  0  0
   -7.7986    7.5000    0.0000 C   0  0  0
   -6.7593    8.0998    0.0000 O   0  0  0
   -9.0980    8.2510    0.0000 O   0  0  0
   -9.0983    9.7518    0.0000 C   0  0  0
  -10.1372   10.3523    0.0000 C   0  0  0
   -9.0967    5.2463    0.0000 C   0  0  0
  -10.1369    5.8446    0.0000 O   0  0  0
   -9.0948    3.7454    0.0000 O   0  0  0
  -10.3931    2.9925    0.0000 C   0  0  0
  -10.3916    1.7925    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -6.4939    0.7411    0.0000 O   0  0  0
   -6.4903   -0.4589    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
    5.1998   -2.9940    0.0000 C   0  0  0
    6.2391   -3.5940    0.0000 O   0  0  0
    3.9003   -3.7449    0.0000 O   0  0  0
    3.8999   -5.2457    0.0000 C   0  0  0
    2.8608   -5.8460    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
 15 16  1
 12 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 24 26  1
 26 27  1
 27 28  1
 23 29  1
 29 30  2
 29 31  1
 31 32  1
 32 33  1
 20 34  1
 34 35  1
 35 36  1
 34 37  2
 17 37  1
  6 38  1
 38 39  2
 38 40  1
 40 41  1
 41 42  1
M  END
> <Name>
Molecule4607

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4664

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
586.59036

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4613
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
    5.6741    2.1833    0.0000 C   0  0  0
    6.0398    1.0404    0.0000 C   0  0  0
    7.2125    0.7860    0.0000 O   0  0  0
    5.0302   -0.0701    0.0000 N   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  0
   -3.6811    0.3133    0.0000 C   0  0  0
   -4.8537    0.0583    0.0000 O   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    1.1095   -0.5221    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
  9 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
  5 20  1
 20 21  2
  8 21  1
 16 21  1
M  END
> <Name>
Molecule4613

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4670

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
275.30131

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4615
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 N   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 N   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 S   0  0  0
    0.0000    2.7767    0.0000 C   0  0  0
    1.1393    3.7252    0.0000 C   0  0  0
    0.5656    5.1112    0.0000 C   0  0  0
   -0.9298    4.9939    0.0000 C   0  0  0
   -1.2803    3.5354    0.0000 S   0  0  0
   -1.9049    6.1313    0.0000 N   0  3  0
   -3.0846    5.9112    0.0000 O   0  0  0
   -1.5061    7.2631    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  2  6  1
  4  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  7 11  1
 10 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule4615

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4672

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
227.2635

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4622
  MOLSOFT 08121118112D

 44 44  0  0  0  0  0  0  0  0999 V2000
    2.3294  -30.6349    0.0000 C   0  0  0
    2.8521  -29.5547    0.0000 C   0  0  0
    2.0098  -28.3126    0.0000 C   0  0  0
    2.6635  -26.9616    0.0000 C   0  0  0
    1.8211  -25.7195    0.0000 C   0  0  0
    2.4748  -24.3685    0.0000 C   0  0  0
    1.6325  -23.1263    0.0000 C   0  0  0
    2.2862  -21.7754    0.0000 C   0  0  0
    1.4438  -20.5332    0.0000 C   0  0  0
    2.0975  -19.1822    0.0000 C   0  0  0
    1.2552  -17.9401    0.0000 C   0  0  0
    1.9089  -16.5891    0.0000 C   0  0  0
    1.0665  -15.3470    0.0000 C   0  0  0
    1.7202  -13.9960    0.0000 C   0  0  0
    0.8779  -12.7538    0.0000 C   0  0  0
    1.5316  -11.4028    0.0000 C   0  0  0
    0.6893  -10.1607    0.0000 C   0  0  0
    1.3430   -8.8097    0.0000 C   0  0  0
    2.5398   -8.7227    0.0000 O   0  0  0
    0.5006   -7.5676    0.0000 O   0  0  0
    1.1543   -6.2166    0.0000 C   0  0  0
    0.3120   -4.9744    0.0000 C   0  0  0
    0.9657   -3.6235    0.0000 O   0  0  0
    0.1233   -2.3813    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    2.2271   -0.8533    0.0000 O   0  0  0
    2.8382    0.5174    0.0000 C   0  0  0
    4.3308    0.6744    0.0000 C   0  0  0
    4.9420    2.0452    0.0000 O   0  0  0
    6.1354    2.1707    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  3
   -2.6375    0.8602    0.0000 O   0  0  0
   -2.9474    2.3287    0.0000 C   0  0  0
   -4.3738    2.7954    0.0000 C   0  0  0
   -4.6837    4.2639    0.0000 O   0  0  0
   -5.8242    4.6371    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  3
   -1.6332   -2.2426    0.0000 O   0  0  0
   -3.1255   -2.0835    0.0000 C   0  0  0
   -4.0102   -3.2959    0.0000 C   0  0  0
   -5.5026   -3.1369    0.0000 O   0  0  0
   -6.2099   -4.1062    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  2
 18 20  1
 20 21  1
 21 22  1
 22 23  1
 23 24  1
 25 24  1
 25 26  1
 26 27  1
 27 28  1
 28 29  1
 29 30  1
 25 31  1
 31 32  1
 33 32  1
 33 34  1
 34 35  1
 35 36  1
 36 37  1
 37 38  1
 33 39  1
 25 39  1
 39 40  1
 40 41  1
 41 42  1
 42 43  1
 43 44  1
M  END
> <Name>
Molecule4622

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4679

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
632.86596

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4628
  MOLSOFT 08121118112D

 25 29  0  0  0  0  0  0  0  0999 V2000
    6.0411   -0.1739    0.0000 O   0  0  0
    5.0100    0.4400    0.0000 C   0  0  0
    5.0100    1.9500    0.0000 C   0  0  0
    3.7200    2.7000    0.0000 C   0  0  0
    2.4200    1.9500    0.0000 C   0  0  0
    2.4600    0.4200    0.0000 C   0  0  0
    3.7000   -0.2700    0.0000 C   0  0  0
    3.7000   -1.6800    0.0000 C   0  0  0
    2.4600   -2.3800    0.0000 C   0  0  0
    1.2300   -1.6800    0.0000 C   0  0  0
    0.0000   -2.3800    0.0000 N   0  0  0
   -1.2300   -1.6800    0.0000 C   0  0  0
   -2.4600   -2.3800    0.0000 C   0  0  0
   -3.7000   -1.6800    0.0000 C   0  0  0
   -3.7000   -0.2700    0.0000 C   0  0  0
   -5.0400    0.4600    0.0000 C   0  0  0
   -5.0100    1.9700    0.0000 C   0  0  0
   -3.7200    2.7000    0.0000 C   0  0  0
   -2.4200    1.9300    0.0000 C   0  0  0
   -2.4600    0.4200    0.0000 C   0  0  0
   -1.2300   -0.2700    0.0000 C   0  0  0
    1.2300   -0.2700    0.0000 C   0  0  0
    4.9972   -2.4363    0.0000 N   0  3  0
    4.9929   -3.6363    0.0000 O   0  0  0
    6.0387   -1.8404    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 15 20  1
 20 21  2
 12 21  1
 21 22  1
  6 22  1
 10 22  2
  8 23  1
 23 24  2
 23 25  1
M  CHG  2  23   1  25  -1
M  END
> <Name>
Molecule4628

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4685

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
328.32087

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4629
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -4.4571    0.6166    0.0000 F   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 N   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
  5 14  1
 14 15  2
  2 15  1
M  END
> <Name>
Molecule4629

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4686

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.20772

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4630
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -5.2209   -2.4390    0.0000 O   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  3
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
    0.8212   -1.8067    0.0000 C   0  0  0
    0.8030   -0.3650    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  3
   -2.9356   -3.7732    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 10 14  1
 14 15  2
 15 16  1
 16 17  2
  5 17  1
  9 17  1
 18  6  1
  2 18  1
 18 19  1
M  END
> <Name>
Molecule4630

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4687

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
252.30774

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4633
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.5313   -6.5764    0.0000 N   0  0  0
    6.3066   -5.4291    0.0000 C   0  0  0
    4.9277   -4.9599    0.0000 N   0  0  0
    4.6334   -3.5088    0.0000 C   0  0  0
    3.5278   -3.1287    0.0000 Cl  0  0  0
    5.7460   -2.5552    0.0000 C   0  0  0
    5.7720   -1.1004    0.0000 N   0  0  0
    7.1733   -0.6767    0.0000 C   0  0  0
    7.9917   -1.8558    0.0000 N   0  0  0
    9.4516   -1.8716    0.0000 C   0  0  0
   10.1971   -0.6137    0.0000 C   0  0  3
    9.6238    0.4053    0.0000 O   0  0  0
   11.6592   -0.6294    0.0000 C   0  0  0
    7.1249   -3.0244    0.0000 C   0  0  0
    7.4248   -4.4587    0.0000 N   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 11 10  1
 11 12  1
 11 13  1
  9 14  1
  6 14  1
 14 15  2
  2 15  1
 13 17  1
 16 17  2
 16 18  2
M  CHG  2  16   1  18  -1
M  END
> <Name>
Molecule4633

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4690

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.66306

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4634
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  6 11  1
 11 12  2
  2 12  1
M  END
> <Name>
Molecule4634

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4691

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
161.15738

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4637
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    8.9483   -1.2543    0.0000 C   0  0  0
    7.9019   -0.6669    0.0000 C   0  0  0
    6.6108   -1.4320    0.0000 O   0  0  0
    5.3021   -0.6973    0.0000 C   0  0  0
    5.2880    0.5026    0.0000 O   0  0  0
    4.0197   -1.4569    0.0000 C   0  0  3
    3.2676   -2.7548    0.0000 O   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  3
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  6  4  1
  6  7  1
  8  7  1
  6  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
M  END
> <Name>
Molecule4637

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4694

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
192.21118

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4638
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Br  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
M  END
> <Name>
Molecule4638

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4695

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
138.94801

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4639
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.3021    8.1016    0.0000 Cl  0  0  0
   -1.2652    7.4976    0.0000 C   0  0  0
    0.0367    8.2425    0.0000 C   0  0  0
    1.3328    7.4874    0.0000 C   0  0  0
    2.3744    8.0833    0.0000 Cl  0  0  0
    1.3270    5.9874    0.0000 C   0  0  0
    0.0250    5.2424    0.0000 C   0  0  0
    0.0161    3.7416    0.0000 N   0  0  0
   -1.2876    2.9981    0.0000 S   0  0  0
   -2.3234    3.6039    0.0000 O   0  0  0
   -1.2810    4.1981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2711    5.9976    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
  9 11  2
  9 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 12 21  1
 16 21  1
  7 22  2
  2 22  1
M  END
> <Name>
Molecule4639

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
1

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4696

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
353.2231

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4643
  MOLSOFT 08121118112D

 38 43  0  0  0  0  0  0  0  0999 V2000
   -7.2590    3.5870    0.0000 C   0  0  0
   -6.2184    2.9893    0.0000 N   0  0  0
   -4.9210    3.7422    0.0000 C   0  0  0
   -3.6203    2.9951    0.0000 C   0  0  0
   -3.6168    1.4950    0.0000 N   0  0  0
   -4.9143    0.7422    0.0000 C   0  0  0
   -6.2150    1.4893    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
    4.0896    0.0290    0.0000 C   0  0  0
    4.9141    1.2716    0.0000 C   0  0  0
    6.4312    1.1821    0.0000 C   0  0  0
    7.0849   -0.1724    0.0000 C   0  0  0
    8.5214   -0.5806    0.0000 N   0  0  0
    8.5734   -2.0823    0.0000 C   0  0  0
    7.1884   -2.5843    0.0000 N   0  0  0
    6.2568   -1.4172    0.0000 C   0  0  0
    4.7549   -1.3378    0.0000 C   0  0  0
    9.8169   -2.9225    0.0000 C   0  0  0
    9.8238   -4.4175    0.0000 C   0  0  0
   11.1268   -5.1607    0.0000 C   0  0  0
   12.4219   -4.4040    0.0000 C   0  0  0
   12.4141   -2.9040    0.0000 C   0  0  0
   11.1111   -2.1608    0.0000 C   0  0  0
   13.7271   -5.1449    0.0000 N   0  0  0
   15.0218   -4.3859    0.0000 C   0  0  0
   16.3270   -5.1269    0.0000 C   0  0  0
   17.3622   -4.5200    0.0000 Cl  0  0  0
   13.7406   -6.6457    0.0000 C   0  0  0
   15.0466   -7.3852    0.0000 C   0  0  0
   15.0574   -8.5852    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  2  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 11 15  1
 15 16  2
  8 16  1
 13 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  1
 22 23  2
 23 24  1
 20 24  1
 24 25  2
 17 25  1
 22 26  1
 26 27  2
 27 28  1
 28 29  2
 29 30  1
 30 31  2
 26 31  1
 29 32  1
 32 33  1
 33 34  1
 34 35  1
 32 36  1
 36 37  1
 37 38  1
M  END
> <Name>
Molecule4643

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
2

> <ArN_CH2_2min_Count>
2

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4700

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
548.50933

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
2

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4646
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  5  0
   -2.6111    0.7486    0.0000 N   0  3  0
   -1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
  2 11  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4646

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4703

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
146.14604

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4647
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 Br  0  0  0
    1.2761   -0.7669    0.0000 C   0  0  0
    1.2770   -1.9669    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  1
  5  6  1
  3  7  1
  7  8  2
  7  9  1
  9 10  1
 10 11  2
 10 12  1
M  END
> <Name>
Molecule4647

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4704

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
237.09432

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4648
  MOLSOFT 08121118112D

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.3528    8.5884    0.0000 C   0  0  0
    5.3547    7.3884    0.0000 C   0  0  0
    4.0567    6.6350    0.0000 O   0  0  0
    4.0591    5.1342    0.0000 C   0  0  0
    5.0995    4.5362    0.0000 O   0  0  0
    2.7611    4.3808    0.0000 C   0  0  0
    2.7635    2.8800    0.0000 S   0  0  0
    1.4657    2.1266    0.0000 C   0  0  0
    0.1437    2.8738    0.0000 C   0  0  0
   -1.0921    2.1266    0.0000 C   0  0  0
   -1.0921    0.6322    0.0000 C   0  0  0
   -2.4140    0.0000    0.0000 C   0  0  0
   -3.7072    0.6322    0.0000 C   0  0  0
   -5.0292    0.0000    0.0000 C   0  0  0
   -5.0292   -1.5806    0.0000 C   0  0  0
   -3.7072   -2.3278    0.0000 C   0  0  0
   -2.4140   -1.5806    0.0000 C   0  0  0
   -1.0921   -2.3278    0.0000 C   0  0  0
   -1.0744   -3.5277    0.0000 O   0  0  0
    0.1437   -1.5806    0.0000 C   0  0  0
    1.4657   -2.3278    0.0000 C   0  0  0
    2.8164   -1.5806    0.0000 C   0  0  0
    2.7876    0.0000    0.0000 C   0  0  0
    1.4657    0.6322    0.0000 C   0  0  0
    0.1437    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  2
 18 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
  8 24  1
 24 25  2
 11 25  1
 20 25  1
M  END
> <Name>
Molecule4648

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4705

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
348.41493

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4650
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    6.2431   -2.0994    0.0000 C   0  0  0
    5.2030   -1.5008    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  3  8  1
  8  9  2
M  END
> <Name>
Molecule4650

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4707

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
132.16098

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4651
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.7881   -1.8282    0.0000 N   0  0  0
    4.9709   -1.8433    0.0000 C   0  0  0
    5.6938   -3.1331    0.0000 N   0  0  0
    7.1722   -3.1521    0.0000 C   0  0  0
    7.7505   -4.1840    0.0000 O   0  0  0
    7.9278   -1.8812    0.0000 N   0  0  0
    9.4071   -1.8971    0.0000 C   0  0  0
   10.1614   -0.6244    0.0000 C   0  0  3
    9.5813    0.4064    0.0000 O   0  0  0
   11.6407   -0.6403    0.0000 C   0  0  0
    7.2050   -0.5914    0.0000 C   0  0  0
    5.7265   -0.5724    0.0000 C   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  8  7  1
  8  9  1
  8 10  1
  6 11  1
 11 12  2
  2 12  1
 10 14  1
 13 14  2
 13 15  2
M  CHG  2  13   1  15  -1
M  END
> <Name>
Molecule4651

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4708

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
210.19329

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4653
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.1278   -2.8395    0.0000 C   0  0  0
    2.0918   -3.4450    0.0000 C   0  0  0
    2.0985   -4.6450    0.0000 O   0  0  0
    0.7883   -2.7010    0.0000 O   0  0  0
    0.7800   -1.2000    0.0000 C   0  0  3
    1.9100   -0.4600    0.0000 C   0  0  3
    3.0600   -1.2000    0.0000 C   0  0  0
    4.2000   -0.4600    0.0000 C   0  0  0
    5.2067    0.1931    0.0000 C   0  0  0
    4.2004   -1.6600    0.0000 C   0  0  0
    4.2000    1.0000    0.0000 C   0  0  0
    1.9100    1.0000    0.0000 C   0  0  0
    0.7800    1.7400    0.0000 C   0  0  0
    0.7883    3.2410    0.0000 C   0  0  0
    1.8305    3.8359    0.0000 O   0  0  0
   -0.3600    1.0000    0.0000 C   0  0  3
   -1.3200    0.2600    0.0000 C   0  0  0
   -0.3600   -0.4600    0.0000 C   0  0  3
    0.3271    0.5238    0.0000 C   0  0  0
   -0.8720    2.3960    0.0000 C   0  0  0
   -0.1016    3.3160    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  8 10  1
  8 11  1
 11 12  1
  6 12  1
 12 13  2
 13 14  1
 14 15  2
 16 13  1
 16 17  1
 18 17  1
  5 18  1
 16 18  1
 18 19  1
 16 20  1
 20 21  2
M  END
> <Name>
Molecule4653

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4710

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
290.35418

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
2

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4660
  MOLSOFT 08121118112D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.7889    0.0269    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.1812    2.6271    0.0000 C   0  0  0
    3.6500    2.9355    0.0000 N   0  0  0
    4.2449    4.2986    0.0000 C   0  0  0
    5.7359    4.1352    0.0000 C   0  0  0
    6.0412    2.6666    0.0000 N   0  0  0
    4.7388    1.9224    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.1295   -4.3524    0.0000 C   0  0  0
    5.5991   -4.6533    0.0000 C   0  0  0
    6.5944   -3.5310    0.0000 C   0  0  0
    6.1201   -2.1080    0.0000 C   0  0  0
    4.6506   -1.8071    0.0000 C   0  0  0
   -3.6217    1.4865    0.0000 N   0  3  0
   -4.6560    0.8780    0.0000 O   0  0  0
   -3.6319    2.6865    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  5  9  1
  3 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
  2 16  1
 16 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
 12 24  1
 24 25  2
 24 26  1
M  CHG  2  24   1  26  -1
M  END
> <Name>
Molecule4660

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4717

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
346.38252

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4668
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Cl  0  0  0
    2.6000   -1.2000    0.0000 Cl  0  0  0
    1.3000    1.9500    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  2  6  1
M  END
> <Name>
Molecule4668

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4725

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
165.8334

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4669
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -0.1779   -3.7398    0.0000 N   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  3
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 N   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0
    1.4057   -5.9280    0.0000 O   0  0  0
    3.0890   -4.7091    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  4  8  1
  2  9  1
  9 10  2
  9 11  1
M  END
> <Name>
Molecule4669

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4726

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
155.15456

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4670
  MOLSOFT 08121118112D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 P   0  0  0
   -3.8969   -0.4545    0.0000 O   0  0  0
   -5.2003    1.4932    0.0000 O   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8007    1.4864    0.0000 C   0  0  0
   -9.0971    0.7319    0.0000 C   0  0  0
   -9.0919   -0.7681    0.0000 C   0  0  0
   -7.7903   -1.5136    0.0000 C   0  0  0
   -6.4939   -0.7591    0.0000 C   0  0  0
   -2.5738   -0.0191    0.0000 O   0  0  0
   -2.5724   -1.5199    0.0000 C   0  0  0
   -1.2742   -2.2714    0.0000 C   0  0  0
   -1.2758   -3.7714    0.0000 C   0  0  0
   -2.5757   -4.5200    0.0000 C   0  0  0
   -3.8739   -3.7686    0.0000 C   0  0  0
   -3.8723   -2.2686    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
  9 18  1
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 19 24  1
  7 25  1
 25 26  2
  4 26  1
M  END
> <Name>
Molecule4670

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4727

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
368.3628

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4675
  MOLSOFT 08121118112D

 22 27  0  0  0  0  0  0  0  0999 V2000
   -4.5015    1.8773    0.0000 C   0  0  0
   -4.5015    0.3432    0.0000 C   0  0  0
   -3.2298   -0.3634    0.0000 C   0  0  0
   -3.2298   -1.8975    0.0000 C   0  0  0
   -1.9177   -2.6242    0.0000 C   0  0  0
   -0.6460   -1.8975    0.0000 C   0  0  0
    0.6258   -2.6242    0.0000 C   0  0  0
    1.9379   -1.8975    0.0000 C   0  0  0
    3.2096   -2.6242    0.0000 C   0  0  0
    4.5217   -1.8975    0.0000 C   0  0  0
    4.5217   -0.3634    0.0000 C   0  0  0
    3.2096    0.3432    0.0000 C   0  0  0
    3.2096    1.8773    0.0000 C   0  0  0
    1.9379    2.6646    0.0000 C   0  0  0
    0.6258    1.8773    0.0000 C   0  0  0
   -0.6460    2.6646    0.0000 C   0  0  0
   -1.9177    1.8773    0.0000 C   0  0  0
   -3.2298    2.6646    0.0000 C   0  0  0
   -1.9177    0.3432    0.0000 C   0  0  0
   -0.6460   -0.3634    0.0000 C   0  0  0
    0.6258    0.3432    0.0000 C   0  0  0
    1.9379   -0.3634    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
  1 18  1
 17 19  1
  3 19  1
 19 20  2
  6 20  1
 20 21  1
 15 21  1
 21 22  2
  8 22  1
 12 22  1
M  END
> <Name>
Molecule4675

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4732

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
282.37831

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4677
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.8218   -2.1229    0.0000 O   0  5  0
    1.6281   -2.2462    0.0000 N   0  3  0
    1.1385   -3.3418    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 N   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -2.6394    0.8543    0.0000 N   0  0  0
   -3.7533   -0.1515    0.0000 C   0  0  0
   -3.5017   -1.3249    0.0000 O   0  0  0
   -5.1816    0.3093    0.0000 N   0  0  0
   -6.2955   -0.6966    0.0000 C   0  0  0
   -7.7238   -0.2358    0.0000 C   0  0  0
   -8.6144   -1.0400    0.0000 Cl  0  0  0
   -0.7500   -1.0323    0.0000 S   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  1
 13 14  1
  7 15  1
  4 15  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4677

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4734

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
250.66278

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4681
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -2.3272    3.6028    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  3 12  1
  7 12  1
M  END
> <Name>
Molecule4681

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4738

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
157.21173

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4686
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000    3.0008    0.0000 C   0  0  0
    1.2121    3.8625    0.0000 O   0  0  0
    0.7463    5.2884    0.0000 C   0  0  0
   -0.7537    5.2860    0.0000 C   0  0  0
   -1.2149    3.8587    0.0000 C   0  0  0
    1.6225    6.5037    0.0000 N   0  3  0
    1.1311    7.5985    0.0000 O   0  0  0
    2.8164    6.3823    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
  5 10  1
  7 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 11 15  2
 13 16  1
 16 17  2
 16 18  1
M  CHG  2  16   1  18  -1
M  END
> <Name>
Molecule4686

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4743

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
252.18362

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4687
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.7765    3.6824    0.0000 C   0  0  0
    0.7316    3.0922    0.0000 O   0  0  0
    0.7168    1.5915    0.0000 C   0  0  0
   -0.5831    0.8382    0.0000 C   0  0  0
   -2.0045    1.2999    0.0000 C   0  0  0
   -2.8792    0.0850    0.0000 C   0  0  0
   -2.0045   -1.1298    0.0000 O   0  0  0
   -0.5831   -0.6682    0.0000 C   0  0  0
    0.7168   -1.4214    0.0000 N   0  0  0
    1.9924   -0.6682    0.0000 C   0  0  0
    3.3044   -1.4214    0.0000 C   0  0  0
    3.3068   -2.6214    0.0000 O   0  0  0
    4.6043   -0.6682    0.0000 C   0  0  0
    4.6043    0.8382    0.0000 C   0  0  0
    3.3044    1.5915    0.0000 C   0  0  0
    1.9924    0.8382    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  4  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
 14 15  1
 15 16  2
  3 16  1
 10 16  1
M  END
> <Name>
Molecule4687

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4744

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
215.20476

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4689
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.5984   -2.7004    0.0000 C   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    1.5595   -2.1002    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8990   -0.7508    0.0000 C   0  0  0
    5.1976   -1.5016    0.0000 C   0  0  0
    6.4971   -0.7525    0.0000 C   0  0  0
    6.4980    0.7475    0.0000 C   0  0  0
    7.5377    1.3469    0.0000 O   0  0  0
    5.1995    1.4984    0.0000 C   0  0  0
    3.9000    0.7492    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  2 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
 10 16  1
M  END
> <Name>
Molecule4689

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4746

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
212.28694

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4693
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -2.5030   -2.5190    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 N   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    4.7737   -1.2093    0.0000 O   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 10 12  2
 12 13  1
  7 13  1
 13 14  2
 14 15  1
  2 15  2
  6 15  1
M  END
> <Name>
Molecule4693

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4750

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.2206

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4694
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
M  END
> <Name>
Molecule4694

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4751

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
142.58288

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4695
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 C   0  0  0
    5.2030   -1.5008    0.0000 N   0  0  0
    6.2431   -2.0994    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  1
  5 11  1
 11 12  2
M  END
> <Name>
Molecule4695

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4752

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
172.22483

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4700
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    5.1972   -1.5121    0.0000 C   0  0  0
    6.2387   -0.9161    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 N   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  4  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 11 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
M  END
> <Name>
Molecule4700

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4757

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
286.32902

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4701
  MOLSOFT 08121118112D

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  3
    7.8030   -1.5008    0.0000 C   0  0  0
    9.1038   -2.2494    0.0000 S   0  0  0
    9.1069   -3.7502    0.0000 C   0  0  0
   10.4078   -4.4988    0.0000 C   0  0  0
   10.4102   -5.6988    0.0000 Cl  0  0  0
    9.0999    0.7500    0.0000 N   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   10.3999   -1.2000    0.0000 O   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  3
   14.2999    1.9500    0.0000 N   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.6393    0.5997    0.0000 O   0  0  0
   15.5999   -1.2000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  2
  9  7  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
  9 15  1
 15 16  1
 16 17  2
 16 18  1
 18 19  1
 20 19  1
 20 21  1
 20 22  1
 22 23  2
 22 24  1
M  END
> <Name>
Molecule4701

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4758

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
383.84827

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4703
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -3.8550    3.0181    0.0000 C   0  0  0
   -3.2691    1.9709    0.0000 C   0  0  0
   -1.7832    1.7988    0.0000 O   0  0  0
   -1.4860    0.3910    0.0000 C   0  0  0
   -2.7999   -0.3598    0.0000 C   0  0  0
   -2.7999   -1.8770    0.0000 C   0  0  0
   -1.4860   -2.6434    0.0000 C   0  0  0
   -0.1877   -1.8770    0.0000 C   0  0  0
    1.0949   -2.6434    0.0000 C   0  0  0
    2.4088   -1.8770    0.0000 C   0  0  0
    2.4088   -0.3598    0.0000 C   0  0  0
    3.7071    0.3910    0.0000 C   0  0  0
    3.7071    1.8770    0.0000 C   0  0  0
    2.3775    2.6434    0.0000 C   0  0  0
    2.3681    3.8434    0.0000 O   0  0  0
    1.0949    1.8770    0.0000 C   0  0  0
    1.0949    0.3910    0.0000 C   0  0  0
   -0.1877   -0.3598    0.0000 C   0  0  0
   -3.8948    0.6257    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 14 16  2
 16 17  1
 11 17  1
 17 18  2
  4 18  1
  8 18  1
  5 19  1
  2 19  2
M  END
> <Name>
Molecule4703

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4760

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
249.26404

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4709
  MOLSOFT 08121118112D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -2.2488   -8.6111    0.0000 C   0  0  0
   -1.3110   -7.8624    0.0000 C   0  0  0
    0.0856   -8.4098    0.0000 C   0  0  0
    1.2579   -7.4740    0.0000 C   0  0  0
    2.3751   -7.9119    0.0000 C   0  0  0
    1.0337   -5.9908    0.0000 C   0  0  0
    2.2047   -5.0521    0.0000 C   0  0  0
    1.9800   -3.5800    0.0000 N   0  0  0
    2.5400   -2.1300    0.0000 C   0  0  3
    1.0100   -2.3700    0.0000 C   0  0  3
    0.0900   -1.1500    0.0000 C   0  0  0
   -1.4500   -1.4000    0.0000 C   0  0  0
   -2.4300   -0.2100    0.0000 C   0  0  0
   -1.8700    1.2000    0.0000 C   0  0  0
   -0.3200    1.4400    0.0000 C   0  0  0
    0.5700    0.2700    0.0000 C   0  0  0
    2.1200    0.5100    0.0000 C   0  0  0
    2.6800    1.9200    0.0000 C   0  0  0
    4.2100    2.1600    0.0000 C   0  0  0
    5.1800    0.9500    0.0000 C   0  0  0
    4.6300   -0.4300    0.0000 C   0  0  0
    3.1000   -0.6700    0.0000 C   0  0  0
   -0.3630   -5.4435    0.0000 C   0  0  0
   -0.5424   -4.2570    0.0000 C   0  0  0
   -1.5353   -6.3793    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  1
  9  8  1
  9 10  1
 10  8  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
  9 22  1
 17 22  1
  6 23  1
 23 24  1
 23 25  2
  2 25  1
M  END
> <Name>
Molecule4709

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4767

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
325.44611

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4710
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -2.5030   -2.5190    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -2.5030    2.7388    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    0.0000   -2.5190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -5.0029    1.5722    0.0000 N   0  3  0
   -6.0412    0.9705    0.0000 O   0  0  0
   -5.0053    2.7722    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  1
 14 16  1
  2 16  1
  7 16  2
  4 17  1
 17 18  2
 17 19  1
M  CHG  2  17   1  19  -1
M  END
> <Name>
Molecule4710

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4768

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
254.28386

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4712
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
M  END
> <Name>
Molecule4712

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4770

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
76.09442

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4713
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.3558   -3.5165    0.0000 C   0  0  0
    3.3133   -2.9221    0.0000 O   0  0  0
    3.3044   -1.4214    0.0000 C   0  0  0
    4.6043   -0.6682    0.0000 C   0  0  0
    5.9056   -1.4158    0.0000 O   0  0  0
    7.2043   -0.6635    0.0000 C   0  0  0
    8.5056   -1.4112    0.0000 C   0  0  3
    9.1764   -2.6646    0.0000 O   0  0  0
    9.9264   -1.3656    0.0000 C   0  0  0
    9.9222   -0.1656    0.0000 C   0  0  0
   10.9825   -1.9353    0.0000 C   0  0  0
    4.6043    0.8382    0.0000 C   0  0  0
    3.3044    1.5915    0.0000 C   0  0  0
    1.9924    0.8382    0.0000 C   0  0  0
    0.7168    1.5915    0.0000 C   0  0  0
    0.7255    3.0922    0.0000 O   0  0  0
   -0.3098    3.6990    0.0000 C   0  0  0
   -0.5831    0.8382    0.0000 C   0  0  0
   -2.0045    1.2999    0.0000 C   0  0  0
   -2.8792    0.0850    0.0000 C   0  0  0
   -2.0045   -1.1298    0.0000 O   0  0  0
   -0.5831   -0.6682    0.0000 C   0  0  0
    0.7168   -1.4214    0.0000 N   0  0  0
    1.9924   -0.6682    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  7  9  1
  9 10  1
  9 11  1
  4 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 15 18  1
 18 19  1
 19 20  2
 20 21  1
 21 22  1
 18 22  2
 22 23  1
 23 24  2
  3 24  1
 14 24  1
M  END
> <Name>
Molecule4713

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4771

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
329.34715

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4714
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    6.5000    1.9500    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 N   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  2  8  1
  8  9  2
M  END
> <Name>
Molecule4714

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4772

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
132.16098

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4719
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -9.8789    5.3498    0.0000 C   0  0  0
   -8.8446    5.9583    0.0000 N   0  0  0
   -7.5383    5.2194    0.0000 C   0  0  0
   -6.2443    5.9781    0.0000 C   0  0  0
   -4.9402    5.2369    0.0000 C   0  0  0
   -4.9300    3.7369    0.0000 C   0  0  0
   -6.2240    2.9782    0.0000 C   0  0  0
   -7.5281    3.7194    0.0000 C   0  0  0
   -3.6267    2.9927    0.0000 N   0  0  0
   -3.6187    1.4919    0.0000 N   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 S   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  1
 14 18  1
 18 19  2
 11 19  1
M  END
> <Name>
Molecule4719

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
1

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4777

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.33688

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4724
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
M  END
> <Name>
Molecule4724

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
1

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4782

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
122.1677

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4726
  MOLSOFT 08121118112D

 22 21  0  0  0  0  0  0  0  0999 V2000
    7.7999   -1.2000    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.4985    2.2508    0.0000 C   0  0  0
    7.5374    2.8515    0.0000 O   0  0  0
    5.1985    3.0008    0.0000 O   0  0  0
    5.1971    4.5016    0.0000 C   0  0  0
    3.8971    5.2516    0.0000 C   0  0  0
    3.8960    6.4516    0.0000 Br  0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   10.3999   -1.2000    0.0000 O   0  0  0
   11.6999    0.7500    0.0000 O   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.3393    0.1503    0.0000 Br  0  0  0
    6.4760   -0.7669    0.0000 C   0  0  0
    5.6094   -0.2678    0.0000 O   0  0  0
    6.4773   -2.2677    0.0000 O   0  0  0
    5.1786   -3.0200    0.0000 C   0  0  0
    5.1798   -4.5208    0.0000 C   0  0  0
    4.1415   -5.1223    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  1
  2 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  1
 14 15  1
 15 16  1
  2 17  1
 17 18  2
 17 19  1
 19 20  1
 20 21  1
 21 22  1
M  END
> <Name>
Molecule4726

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4784

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
512.97117

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4729
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
  8  9  1
M  END
> <Name>
Molecule4729

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4787

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
122.1644

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4733
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.1385   -3.3418    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 N   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  3  7  1
M  END
> <Name>
Molecule4733

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4791

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
99.13435

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
1

$$$$
Molecule4738
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -5.6697    0.4981    0.0000 C   0  0  0
   -5.0753    1.5405    0.0000 C   0  0  0
   -5.6811    2.5763    0.0000 O   0  0  0
   -3.5745    1.5480    0.0000 C   0  0  0
   -2.8167    0.2526    0.0000 C   0  0  0
   -1.3200    0.2600    0.0000 C   0  0  3
   -0.3600    1.0000    0.0000 C   0  0  3
    0.7800    1.7400    0.0000 C   0  0  0
    1.9100    1.0000    0.0000 C   0  0  3
    1.9100   -0.4600    0.0000 C   0  0  3
    0.7800   -1.2000    0.0000 C   0  0  0
   -0.3600   -0.4600    0.0000 C   0  0  3
    0.3271    0.5238    0.0000 C   0  0  0
    3.0600   -1.2000    0.0000 O   0  0  0
    4.2000   -0.4600    0.0000 C   0  0  0
    5.2545   -1.0327    0.0000 O   0  0  0
    4.2000    1.0000    0.0000 C   0  0  0
    5.0485    1.8485    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  6  5  1
  6  7  1
  7  8  1
  9  8  1
  9 10  1
 10 11  1
 12 11  1
  6 12  1
  7 12  1
 12 13  1
 10 14  1
 14 15  1
 15 16  2
 15 17  1
  9 17  1
 17 18  2
M  END
> <Name>
Molecule4738

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4796

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
248.3175

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4745
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  7  9  2
  3  9  1
  9 10  1
M  END
> <Name>
Molecule4745

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4803

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
135.20622

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4751
  MOLSOFT 08121118112D

 23 22  0  0  0  0  0  0  0  0999 V2000
   12.9999   -1.2000    0.0000 N   0  0  0
   12.9999    0.0000    0.0000 C   0  0  3
   11.6999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
    9.0999    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    6.4969    2.2508    0.0000 C   0  0  0
    5.1960    2.9994    0.0000 S   0  0  0
    5.1930    4.5002    0.0000 C   0  0  0
    3.8921    5.2488    0.0000 C   0  0  0
    3.8897    6.4488    0.0000 Cl  0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    1.9500    0.0000 O   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.3393    0.1503    0.0000 O   0  0  0
   14.2999    1.9500    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  8  7  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
  8 14  1
 14 15  1
 15 16  2
 15 17  1
 17 18  1
 18 19  2
 18 20  1
  2 21  1
 21 22  2
 21 23  1
M  END
> <Name>
Molecule4751

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4809

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
369.82169

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4755
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -4.0475    4.7113    0.0000 C   0  0  0
   -5.0854    4.1090    0.0000 C   0  0  0
   -6.1258    4.7070    0.0000 O   0  0  0
   -5.0816    2.6082    0.0000 N   0  0  0
   -3.7800    1.8600    0.0000 C   0  0  0
   -3.7800    0.4000    0.0000 C   0  0  0
   -2.5200   -0.3300    0.0000 C   0  0  0
   -1.2800    0.4000    0.0000 C   0  0  0
    0.0000   -0.3300    0.0000 N   0  0  0
    1.2600    0.4000    0.0000 C   0  0  0
    2.5200   -0.3300    0.0000 C   0  0  0
    2.5159   -1.5300    0.0000 C   0  0  0
    3.8000    0.4000    0.0000 C   0  0  0
    5.0500   -0.3600    0.0000 C   0  0  0
    6.3600    0.4000    0.0000 C   0  0  0
    6.3600    1.8600    0.0000 N   0  0  0
    5.0500    2.5700    0.0000 C   0  0  0
    3.8000    1.8600    0.0000 C   0  0  0
    2.5200    2.6000    0.0000 C   0  0  0
    2.5159    3.8000    0.0000 C   0  0  0
    1.2600    1.8600    0.0000 C   0  0  0
   -1.2800    1.8600    0.0000 C   0  0  0
   -2.5200    2.6000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 18 19  1
 19 20  1
 19 21  2
 10 21  1
 21 22  1
  8 22  1
 22 23  2
  5 23  1
M  END
> <Name>
Molecule4755

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4813

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
303.35777

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4756
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.4530   -2.0330    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.0330   -4.0684    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.1812    2.6271    0.0000 C   0  0  0
    3.3556    2.8737    0.0000 O   0  0  0
    1.3808    3.5211    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
   -3.6187   -1.4919    0.0000 N   0  3  0
   -3.6251   -2.6919    0.0000 O   0  0  0
   -4.6549   -0.8867    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
  7 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  5 16  1
 11 16  1
 14 17  1
 17 18  2
 17 19  1
M  CHG  2  17   1  19  -1
M  END
> <Name>
Molecule4756

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4814

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
279.27185

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4757
  MOLSOFT 08121118112D

 30 35  0  0  0  0  0  0  0  0999 V2000
   -1.8917   -4.8442    0.0000 C   0  0  0
   -2.2130   -3.6880    0.0000 C   0  0  0
   -3.3750   -3.3885    0.0000 O   0  0  0
   -1.1612   -2.6174    0.0000 O   0  0  0
    0.2851   -2.9666    0.0000 C   0  0  3
    1.7758   -3.1329    0.0000 C   0  0  0
    2.3947   -1.7666    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    0.0000    1.5000    0.0000 C   0  0  3
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
   -0.8141   -2.0807    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  3
   -1.0392    2.4000    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  3
   -2.5927    4.5000    0.0000 C   0  0  0
   -1.2991    5.2500    0.0000 C   0  0  3
    0.0000    6.0000    0.0000 C   0  0  0
    0.0000    7.2000    0.0000 O   0  0  0
    1.2990    5.2500    0.0000 C   0  0  0
    1.2990    3.7500    0.0000 C   0  0  0
    2.5981    3.0000    0.0000 C   0  0  3
    3.2289    1.9792    0.0000 Cl  0  0  0
    3.8940    2.3519    0.0000 C   0  0  0
    2.5981    1.5000    0.0000 C   0  0  3
    0.7499   -4.3804    0.0000 C   0  0  0
    1.9205   -4.6445    0.0000 O   0  0  0
   -0.0638   -5.2623    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  8  7  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 13 12  1
  5 13  1
  8 13  1
 13 14  1
 10 15  1
 15 16  1
 15 17  1
 17 18  1
 19 18  1
 17 19  1
 19 20  1
 20 21  2
 20 22  1
 22 23  2
 15 23  1
 24 23  1
 24 25  1
 24 26  1
 27 26  1
  9 27  1
 24 27  1
  5 28  1
 28 29  2
 28 30  1
M  END
> <Name>
Molecule4757

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4815

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
430.96423

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
2

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4759
  MOLSOFT 08121118112D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -9.0880   -0.4588    0.0000 O   0  0  0
   -9.0917    0.7412    0.0000 C   0  0  0
   -7.7947    1.4963    0.0000 C   0  0  3
   -6.4944    0.7484    0.0000 O   0  0  0
   -5.1965    1.5004    0.0000 C   0  0  3
   -5.1990    3.0005    0.0000 C   0  0  3
   -4.1607    3.6022    0.0000 O   0  0  0
   -6.4992    3.7484    0.0000 C   0  0  3
   -6.5011    4.9484    0.0000 O   0  0  0
   -7.7970    2.9963    0.0000 C   0  0  3
   -8.8372    3.5946    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -2.5978    2.7002    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  6  8  1
  8  9  1
  8 10  1
  3 10  1
 10 11  1
  5 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 16 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
 23 24  1
 24 25  2
 24 26  1
 15 26  1
 26 27  2
 12 27  1
 27 28  1
M  END
> <Name>
Molecule4759

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4817

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
386.35211

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4760
  MOLSOFT 08121118112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 O   0  0  0
   -5.2003    1.4932    0.0000 N   0  0  0
   -5.1999    2.9940    0.0000 O   0  0  0
   -3.9003    3.7449    0.0000 C   0  0  0
   -3.9000    4.9449    0.0000 O   0  0  0
   -2.8611    3.1449    0.0000 C   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -6.4969   -0.4591    0.0000 O   0  0  0
   -7.8003    1.4887    0.0000 C   0  0  0
   -9.0994    0.7387    0.0000 C   0  0  0
  -10.3984    1.4886    0.0000 C   0  0  0
  -10.3985    2.9886    0.0000 C   0  0  0
   -9.0995    3.7387    0.0000 C   0  0  0
   -7.8004    2.9887    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 11 13  1
  9 14  1
 14 15  2
 14 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
  6 22  1
 22 23  2
  3 23  1
M  END
> <Name>
Molecule4760

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4818

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
315.32058

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4762
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
   -3.3560    1.3452    0.0000 N   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 S   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  5  9  1
  9 10  2
  2 10  1
M  END
> <Name>
Molecule4762

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4820

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
150.20093

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4764
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
   -2.1022    4.3054    0.0000 O   0  0  0
   -1.3043    3.4092    0.0000 C   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  0
   -3.6811    0.3133    0.0000 C   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
    1.1095   -0.5221    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  1
  3 17  1
  7 17  2
 16 18  2
  8 18  1
 12 18  1
M  END
> <Name>
Molecule4764

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4822

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
232.27657

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4765
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
    2.6031   -1.5008    0.0000 N   0  0  0
    3.6432   -2.0994    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
  4 11  1
 11 12  2
M  END
> <Name>
Molecule4765

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4823

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
175.14266

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4766
  MOLSOFT 08121118112D

  9 10  0  0  0  0  0  0  0  0999 V2000
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 S   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  4  8  1
  8  9  2
  1  9  1
M  END
> <Name>
Molecule4766

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4824

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
135.18629

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4769
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
   -2.8092   -4.4193    0.0000 O   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  2 19  1
 19 20  1
  9 20  1
 20 21  2
 12 21  1
 16 21  1
M  END
> <Name>
Molecule4769

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4827

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.30867

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4770
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
    7.7999   -1.2000    0.0000 C   0  0  0
    5.2030   -1.5008    0.0000 N   0  0  0
    6.2431   -2.0994    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  5 10  1
 10 11  2
M  END
> <Name>
Molecule4770

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4828

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
158.19825

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4772
  MOLSOFT 08121118112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.3393    0.1503    0.0000 O   0  0  0
   14.2999    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
M  END
> <Name>
Molecule4772

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4830

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.34494

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4773
  MOLSOFT 08121118112D

 26 30  0  0  0  0  0  0  0  0999 V2000
    7.3555    0.6740    0.0000 O   0  0  0
    6.1600    0.5700    0.0000 C   0  0  3
    5.2600    1.8400    0.0000 C   0  0  0
    3.7100    1.6900    0.0000 C   0  0  0
    3.0600    0.2800    0.0000 C   0  0  0
    3.9700   -0.9400    0.0000 C   0  0  0
    3.3300   -2.3500    0.0000 C   0  0  0
    1.7800   -2.5000    0.0000 C   0  0  0
    0.8800   -1.2400    0.0000 C   0  0  0
   -0.6300   -1.3900    0.0000 C   0  0  0
   -1.5200   -0.1300    0.0000 C   0  0  0
   -3.0600   -0.2800    0.0000 C   0  0  0
   -3.7100   -1.6900    0.0000 C   0  0  0
   -5.2600   -1.8400    0.0000 C   0  0  0
   -6.1600   -0.5700    0.0000 C   0  0  3
   -7.3555   -0.6740    0.0000 O   0  0  0
   -5.5100    0.8000    0.0000 C   0  0  3
   -6.1967    1.7841    0.0000 O   0  0  0
   -3.9700    0.9400    0.0000 C   0  0  0
   -3.3300    2.3500    0.0000 C   0  0  0
   -1.7800    2.5000    0.0000 C   0  0  0
   -0.8800    1.2400    0.0000 C   0  0  0
    0.6300    1.3900    0.0000 C   0  0  0
    1.5200    0.1300    0.0000 C   0  0  0
    5.5100   -0.8000    0.0000 C   0  0  3
    6.1967   -1.7841    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 15 14  1
 15 16  1
 15 17  1
 17 18  1
 17 19  1
 12 19  1
 19 20  2
 20 21  1
 21 22  2
 11 22  1
 22 23  1
 23 24  2
  5 24  1
  9 24  1
 25  6  1
  2 25  1
 25 26  1
M  END
> <Name>
Molecule4773

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4831

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
346.37592

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4774
  MOLSOFT 08121118112D

 33 33  0  0  0  0  0  0  0  0999 V2000
   25.7393   -1.3071    0.0000 C   0  0  0
   24.6988   -0.7092    0.0000 O   0  0  0
   23.4002   -1.4615    0.0000 C   0  0  0
   23.4022   -2.6615    0.0000 O   0  0  0
   22.0989   -0.7138    0.0000 C   0  0  0
   20.8002   -1.4660    0.0000 C   0  0  0
   19.4989   -0.7183    0.0000 C   0  0  0
   18.2002   -1.4705    0.0000 C   0  0  0
   16.8989   -0.7228    0.0000 C   0  0  0
   15.6002   -1.4751    0.0000 C   0  0  0
   14.2989   -0.7273    0.0000 C   0  0  0
   13.0002   -1.4796    0.0000 C   0  0  0
   11.6990   -0.7319    0.0000 C   0  0  0
   10.4003   -1.4841    0.0000 C   0  0  0
   10.4024   -2.6841    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    5.2024   -2.6932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    1.0531   -2.0753    0.0000 C   0  0  0
   -1.0530   -2.0754    0.0000 C   0  0  0
   16.8968    0.4772    0.0000 C   0  0  0
   22.0968    0.4862    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 19 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 24 26  1
 26 27  1
 27 28  1
 28 29  1
 23 29  1
 29 30  1
 29 31  1
  9 32  1
  5 33  1
M  END
> <Name>
Molecule4774

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4832

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
446.66397

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4778
  MOLSOFT 08121118112D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.9240    5.3499    0.0000 C   0  0  0
    2.7550    5.0786    0.0000 C   0  0  0
    1.9359    5.9555    0.0000 O   0  0  0
    2.3184    3.6427    0.0000 O   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    0.8030   -0.3650    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -5.2209   -2.4390    0.0000 O   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3
   -1.6930    0.8167    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    2.0413    2.9885    0.0000 C   0  0  0
    4.5995    3.2535    0.0000 C   0  0  0
    5.6356    3.8590    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  8  7  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 14 16  1
 16 17  1
 18 17  1
 18 12  1
 18 19  1
 18 20  1
  9 20  1
 20 21  1
 21 22  1
 23 22  1
  5 23  1
  8 23  1
 23 24  1
  5 25  1
 25 26  3
M  END
> <Name>
Molecule4778

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4836

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
354.4825

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
2

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4779
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
    5.4079   -0.5231    0.0000 O   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  0
    0.8030   -0.3650    0.0000 C   0  0  0
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  8 17  1
 12 17  1
  9 18  2
  2 18  1
  5 18  1
M  END
> <Name>
Molecule4779

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4837

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
232.27658

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4780
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    5.5746   -8.0485    0.0000 C   0  0  0
    5.5883   -6.8486    0.0000 N   0  0  0
    6.6344   -6.2608    0.0000 C   0  0  0
    4.2976   -6.0827    0.0000 C   0  0  0
    4.3146   -4.5820    0.0000 C   0  0  0
    3.0239   -3.8160    0.0000 N   0  0  0
    3.0410   -2.3153    0.0000 C   0  0  0
    4.0871   -1.7275    0.0000 O   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 N   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
  9 22  1
 17 22  1
M  END
> <Name>
Molecule4780

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4838

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
293.36296

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4781
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 N   0  3  0
   -2.3421   -3.1476    0.0000 O   0  5  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -0.0079   -6.0003    0.0000 C   0  0  0
   -0.0080   -7.5003    0.0000 C   0  0  0
    1.0312   -8.1004    0.0000 N   0  0  0
   -1.3070   -8.2503    0.0000 C   0  0  0
   -2.6060   -7.5003    0.0000 C   0  0  0
   -2.6060   -6.0003    0.0000 C   0  0  0
   -3.6452   -5.4003    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
 13 14  1
 14 15  1
 14 16  2
 16 17  1
 17 18  2
 12 18  1
 18 19  1
M  CHG  2  10   1  11  -1
M  END
> <Name>
Molecule4781

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4839

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
256.30303

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4782
  MOLSOFT 08121118112D

  6  6  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  1  6  1
M  END
> <Name>
Molecule4782

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4840

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
82.1436

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4784
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
    4.2069    2.3841    0.0000 F   0  0  0
    3.1700    1.7800    0.0000 C   0  0  0
    1.9000    2.5000    0.0000 C   0  0  0
    0.6300    1.7800    0.0000 C   0  0  0
    0.6300    0.3300    0.0000 C   0  0  0
   -0.6300   -0.3800    0.0000 C   0  0  0
   -0.6300   -1.8300    0.0000 C   0  0  0
   -1.9000   -2.5400    0.0000 C   0  0  0
   -3.1700   -1.8100    0.0000 C   0  0  0
   -3.1700   -0.3400    0.0000 C   0  0  0
   -4.4400    0.4200    0.0000 C   0  0  0
   -4.4400    1.8900    0.0000 C   0  0  0
   -3.1700    2.6100    0.0000 C   0  0  0
   -1.9000    1.8700    0.0000 C   0  0  0
   -1.9000    0.3800    0.0000 C   0  0  0
    1.9000   -1.8300    0.0000 C   0  0  0
    3.1700   -2.5400    0.0000 C   0  0  0
    4.4400   -1.8300    0.0000 C   0  0  0
    4.4400   -0.3800    0.0000 C   0  0  0
    3.1700    0.3300    0.0000 C   0  0  0
    1.9000   -0.3800    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  6 15  1
 10 15  1
  7 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
  2 20  1
 20 21  2
  5 21  1
 16 21  1
M  END
> <Name>
Molecule4784

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4842

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.29974

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4792
  MOLSOFT 08121118112D

 33 36  0  0  0  0  0  0  0  0999 V2000
   12.7832    0.1429    0.0000 O   0  5  0
   11.5833    0.1313    0.0000 N   0  3  0
   10.9937   -0.9139    0.0000 O   0  0  0
   10.8207    1.4240    0.0000 C   0  0  0
   11.5558    2.7315    0.0000 C   0  0  0
   10.7910    4.0219    0.0000 C   0  0  0
    9.2911    4.0047    0.0000 C   0  0  0
    8.5559    2.6972    0.0000 C   0  0  0
    7.0552    2.6770    0.0000 C   0  0  0
    6.3215    1.3677    0.0000 O   0  0  0
    4.8208    1.3475    0.0000 N   0  0  0
    4.0872    0.0382    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.1295   -4.3524    0.0000 C   0  0  0
    5.5991   -4.6533    0.0000 C   0  0  0
    6.5944   -3.5310    0.0000 C   0  0  0
    7.7700   -3.7717    0.0000 F   0  0  0
    6.1201   -2.1080    0.0000 C   0  0  0
    4.6506   -1.8071    0.0000 C   0  0  0
   -3.6217    1.4865    0.0000 N   0  3  0
   -4.6560    0.8780    0.0000 O   0  0  0
   -3.6319    2.6865    0.0000 O   0  5  0
    9.3208    1.4068    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
 20 21  1
 13 21  1
 21 22  1
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 26 28  1
 28 29  2
 23 29  1
 17 30  1
 30 31  2
 30 32  1
  8 33  2
  4 33  1
M  CHG  4   1  -1   2   1  30   1  32  -1
M  END
> <Name>
Molecule4792

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4850

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
449.39134

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule4793
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
   -6.2768    1.4542    0.0000 C   0  0  0
   -5.2400    0.8500    0.0000 C   0  0  0
   -5.2400   -0.9600    0.0000 C   0  0  0
   -4.0100   -1.6600    0.0000 C   0  0  0
   -2.8200   -0.9500    0.0000 C   0  0  0
   -1.6200   -1.6600    0.0000 N   0  0  0
   -0.4200   -0.9500    0.0000 C   0  0  0
   -0.4400    0.8600    0.0000 C   0  0  0
   -1.6400    1.5400    0.0000 C   0  0  0
   -2.8200    0.8500    0.0000 C   0  0  0
   -4.0400    1.5300    0.0000 C   0  0  0
    0.9300    1.1400    0.0000 C   0  0  0
    1.6300    2.3600    0.0000 C   0  0  0
    3.0300    2.3300    0.0000 C   0  0  0
    3.7200    1.1200    0.0000 C   0  0  0
    3.0200    0.0000    0.0000 C   0  0  0
    3.7100   -1.2800    0.0000 C   0  0  0
    2.9900   -2.4800    0.0000 C   0  0  0
    1.6100   -2.4500    0.0000 C   0  0  0
    0.9200   -1.2600    0.0000 C   0  0  0
    1.6200    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
  8 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
  7 20  1
 20 21  2
 12 21  1
 16 21  1
M  END
> <Name>
Molecule4793

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4851

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
267.32392

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4795
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -3.9042    4.9495    0.0000 C   0  0  0
   -3.9017    3.7496    0.0000 C   0  0  0
   -4.9399    3.1477    0.0000 C   0  0  0
   -2.6009    3.0010    0.0000 N   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  2
 18 20  1
  5 20  1
  9 20  2
M  END
> <Name>
Molecule4795

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4853

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
265.3065

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4798
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.3835    4.2546    0.0000 O   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
   -3.1867   -3.0738    0.0000 N   0  3  0
   -4.3557   -3.3450    0.0000 O   0  0  0
   -2.3677   -3.9508    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 15 16  1
 11 16  1
 16 17  2
  4 17  1
  8 17  1
  7 18  1
 18 19  2
 18 20  1
M  CHG  2  18   1  20  -1
M  END
> <Name>
Molecule4798

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4856

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
263.24755

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4799
  MOLSOFT 08121118112D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.7923   -5.9172    0.0000 C   0  0  0
    6.3036   -4.8212    0.0000 O   0  0  0
    4.8111   -4.6641    0.0000 C   0  0  0
    4.1059   -5.6350    0.0000 O   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  0
    4.9531   -1.9978    0.0000 O   0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0
    4.2567    0.5852    0.0000 N   0  0  0
    5.6819    1.0557    0.0000 O   0  0  0
    5.9880    2.5249    0.0000 C   0  0  0
    7.1275    2.9011    0.0000 O   0  0  0
    5.0927    3.3240    0.0000 C   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    2.7343   -2.9815    0.0000 C   0  0  0
    1.6115   -3.9772    0.0000 C   0  0  0
    0.1606   -3.6178    0.0000 C   0  0  0
   -0.8791   -4.6991    0.0000 C   0  0  0
   -0.4625   -6.1401    0.0000 C   0  0  0
    0.9937   -6.4998    0.0000 C   0  0  0
    2.0333   -5.4186    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
  7 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 13 20  1
  5 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 21 26  1
M  END
> <Name>
Molecule4799

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4857

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
351.35268

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4801
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 S   0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0
   -3.6383    2.0999    0.0000 O   0  0  0
   -2.5998    3.0012    0.0000 N   0  0  0
   -3.6390    3.6012    0.0000 Cl  0  0  0
   -1.5607    3.6016    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 10 12  2
 10 13  1
 13 14  1
 13 15  1
M  END
> <Name>
Molecule4801

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4859

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.0899

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4802
  MOLSOFT 08121118112D

 30 35  0  0  0  0  0  0  0  0999 V2000
    3.0268   10.0930    0.0000 O   0  0  0
    3.5567    9.0164    0.0000 C   0  0  0
    2.7189    7.7566    0.0000 O   0  0  0
    3.3761    6.4115    0.0000 C   0  0  0
    2.5396    5.1700    0.0000 C   0  0  0
    3.1953    3.8295    0.0000 C   0  0  0
    4.6906    3.7213    0.0000 C   0  0  0
    5.5270    4.9629    0.0000 C   0  0  0
    4.8698    6.3080    0.0000 C   0  0  0
    5.7063    7.5496    0.0000 C   0  0  0
    5.0504    8.9129    0.0000 C   0  0  0
    5.8925   10.1551    0.0000 C   0  0  0
    5.2432   11.5072    0.0000 C   0  0  0
    6.0895   12.7456    0.0000 C   0  0  0
    7.5852   12.6319    0.0000 C   0  0  0
    8.2346   11.2797    0.0000 C   0  0  0
    7.3883   10.0413    0.0000 C   0  0  0
    2.4524    2.5256    0.0000 N   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
  2 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
  6 18  1
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 23 28  1
 28 29  1
 20 29  1
 29 30  2
 18 30  1
M  END
> <Name>
Molecule4802

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4860

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
389.4055

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4803
  MOLSOFT 08121118112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.2799   -0.6706    0.0000 O   0  0  0
    4.6553   -1.8103    0.0000 C   0  0  0
    5.8302   -2.0547    0.0000 O   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  3
    2.1855   -2.6254    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 N   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0
    6.3952   -3.7615    0.0000 O   0  0  0
    6.0699   -6.0824    0.0000 C   0  0  0
    7.5396   -6.3865    0.0000 O   0  0  0
    8.0120   -7.8110    0.0000 C   0  0  0
    7.0129   -8.9299    0.0000 C   0  0  0
    7.4822  -10.3546    0.0000 C   0  0  0
    8.9507  -10.6605    0.0000 C   0  0  0
    9.3261  -11.8002    0.0000 Cl  0  0  0
    9.9498   -9.5417    0.0000 C   0  0  0
    9.4805   -8.1170    0.0000 C   0  0  0
   10.2799   -7.2220    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  4  2  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  6 14  1
  9 14  1
  4 15  1
 15 16  1
 16 17  2
 16 18  1
 18 19  1
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 23 25  1
 25 26  2
 20 26  1
 26 27  1
M  END
> <Name>
Molecule4803

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4861

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
407.24734

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4805
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 N   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -2.6375    0.8602    0.0000 N   0  3  0
   -2.8853    2.0344    0.0000 O   0  0  0
   -3.5307    0.0588    0.0000 O   0  5  0
   -0.7500   -1.0323    0.0000 N   0  0  0
   -1.6281   -2.2462    0.0000 C   0  0  0
   -1.0157   -3.6164    0.0000 C   0  0  0
   -1.7190   -4.5887    0.0000 O   0  0  0
    0.1779   -3.7398    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  6  8  1
  5  9  1
  2  9  1
  9 10  1
 10 11  1
 11 12  2
 11 13  1
M  CHG  2   6   1   8  -1
M  END
> <Name>
Molecule4805

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4863

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
185.13748

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4813
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -3.3560    1.3452    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.1812    2.6271    0.0000 N   0  0  0
    3.6500    2.9355    0.0000 C   0  0  0
    4.4505    2.0415    0.0000 O   0  0  0
    4.1182    4.3614    0.0000 C   0  0  0
    5.2926    4.6080    0.0000 Cl  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  1
  8 14  2
  5 14  1
 14 15  1
  2 15  2
M  END
> <Name>
Molecule4813

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4871

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.70926

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4814
  MOLSOFT 08121118112D

 37 42  0  0  0  0  0  0  0  0999 V2000
   10.6260   -0.7258    0.0000 C   0  0  0
    9.4304   -0.8276    0.0000 C   0  0  0
    8.5716    0.4033    0.0000 N   0  0  0
    9.2114    1.7609    0.0000 C   0  0  0
   10.7070    1.8865    0.0000 C   0  0  0
   11.2186    2.9720    0.0000 Cl  0  0  0
    7.0761    0.2776    0.0000 C   0  0  0
    6.4347   -1.0784    0.0000 C   0  0  0
    4.9397   -1.2009    0.0000 C   0  0  0
    4.0896    0.0290    0.0000 C   0  0  0
    4.7275    1.3885    0.0000 C   0  0  0
    6.2225    1.5111    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
   -3.6168   -1.4950    0.0000 C   0  0  0
   -3.7524   -2.9512    0.0000 N   0  0  0
   -5.2094   -3.2785    0.0000 C   0  0  0
   -5.9377   -4.5944    0.0000 C   0  0  0
   -7.4574   -4.5990    0.0000 C   0  0  0
   -8.2146   -3.3100    0.0000 C   0  0  0
   -7.4706   -1.9848    0.0000 C   0  0  0
   -5.9666   -1.9894    0.0000 C   0  0  0
   -4.9713   -0.8761    0.0000 N   0  0  0
   -9.7153   -3.3246    0.0000 N   0  0  0
  -10.4782   -2.0329    0.0000 C   0  0  0
  -11.9781   -2.0475    0.0000 C   0  0  0
  -12.7154   -3.3538    0.0000 N   0  0  0
  -13.9153   -3.3655    0.0000 C   0  0  0
  -11.9527   -4.6455    0.0000 C   0  0  0
  -10.4528   -4.6308    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  3  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 10 13  1
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
 20 21  1
 13 21  2
 18 22  1
 22 23  1
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 27 28  1
 28 29  2
 24 29  1
 29 30  1
 22 30  2
 27 31  1
 31 32  1
 32 33  1
 33 34  1
 34 35  1
 34 36  1
 36 37  1
 31 37  1
M  END
> <Name>
Molecule4814

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
2

> <ArN_CH2_2min_Count>
2

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4872

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
514.06427

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4815
  MOLSOFT 08121118112D

 26 31  0  0  0  0  0  0  0  0999 V2000
   -2.4485   -4.2008    0.0000 C   0  0  0
   -1.3985   -3.6200    0.0000 O   0  0  0
   -1.3700   -2.1200    0.0000 C   0  0  0
   -2.7100   -1.3200    0.0000 C   0  0  0
   -2.7100    0.2000    0.0000 C   0  0  0
   -3.8200    1.2300    0.0000 O   0  0  0
   -3.2100    2.6100    0.0000 C   0  0  3
   -4.4042    2.7275    0.0000 C   0  0  0
   -3.5500    4.1300    0.0000 O   0  0  0
   -2.2500    4.9000    0.0000 C   0  0  3
   -0.8000    5.3900    0.0000 O   0  0  0
   -1.0700    3.9100    0.0000 C   0  0  3
   -1.6800    2.4500    0.0000 C   0  0  3
   -0.4854    2.3366    0.0000 C   0  0  0
   -1.3700    0.9700    0.0000 C   0  0  0
    0.0000    0.2000    0.0000 C   0  0  0
    1.3300    0.9700    0.0000 O   0  0  0
    2.6700    0.2000    0.0000 C   0  0  0
    3.7086    0.8011    0.0000 O   0  0  0
    2.6700   -1.3200    0.0000 C   0  0  0
    1.3300   -2.1200    0.0000 C   0  0  0
    1.6400   -3.6100    0.0000 C   0  0  0
    3.1600   -3.7600    0.0000 C   0  0  0
    3.7800   -2.3500    0.0000 C   0  0  0
    4.9551   -2.1066    0.0000 O   0  0  0
    0.0000   -1.3600    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
 10  9  1
 10 11  1
 12 11  1
 10 12  1
 12 13  1
  7 13  1
 13 14  1
 13 15  1
  5 15  2
 15 16  1
 16 17  1
 17 18  1
 18 19  2
 18 20  1
 20 21  2
 21 22  1
 22 23  1
 23 24  1
 20 24  1
 24 25  2
 21 26  1
  3 26  1
 16 26  2
M  END
> <Name>
Molecule4815

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4873

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
356.32613

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4817
  MOLSOFT 08121118112D

 29 33  0  0  0  0  0  0  0  0999 V2000
    1.7026    9.4775    0.0000 O   0  0  0
    2.7443    8.8817    0.0000 S   0  0  0
    3.7809    9.4863    0.0000 O   0  0  0
    2.7392   10.0817    0.0000 O   0  0  0
    2.7499    7.3809    0.0000 C   0  0  0
    4.0517    6.6357    0.0000 C   0  0  0
    4.0573    5.1358    0.0000 C   0  0  0
    2.7611    4.3808    0.0000 C   0  0  0
    2.7635    2.8800    0.0000 O   0  0  0
    1.4657    2.1266    0.0000 C   0  0  0
    0.1437    2.8738    0.0000 C   0  0  0
   -1.0921    2.1266    0.0000 C   0  0  0
   -1.0921    0.6322    0.0000 C   0  0  0
   -2.4140    0.0000    0.0000 C   0  0  0
   -3.7072    0.6322    0.0000 C   0  0  0
   -5.0292    0.0000    0.0000 C   0  0  0
   -5.0292   -1.5806    0.0000 C   0  0  0
   -3.7072   -2.3278    0.0000 C   0  0  0
   -2.4140   -1.5806    0.0000 C   0  0  0
   -1.0921   -2.3278    0.0000 C   0  0  0
   -1.0744   -3.5277    0.0000 O   0  0  0
    0.1437   -1.5806    0.0000 C   0  0  0
    1.4657   -2.3278    0.0000 C   0  0  0
    2.8164   -1.5806    0.0000 C   0  0  0
    2.7876    0.0000    0.0000 C   0  0  0
    1.4657    0.6322    0.0000 C   0  0  0
    0.1437    0.0000    0.0000 C   0  0  0
    1.4592    5.1261    0.0000 C   0  0  0
    1.4536    6.6261    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 19 20  1
 20 21  2
 20 22  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 10 26  1
 26 27  2
 13 27  1
 22 27  1
  8 28  1
 28 29  2
  5 29  1
M  END
> <Name>
Molecule4817

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4875

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
402.41925

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4818
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.6837   -4.1860    0.0000 C   0  0  0
    0.6436   -3.5875    0.0000 O   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    3.2328   -2.1163    0.0000 O   0  0  0
    3.2227   -3.3163    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    3.0746    1.1530    0.0000 O   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 C   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 O   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -4.2950    0.7495    0.0000 O   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 C   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  4  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
  7 11  2
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 14 16  1
 16 17  2
 17 18  1
  3 18  1
 12 18  2
M  END
> <Name>
Molecule4818

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4876

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
246.2155

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4819
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.9313   -4.3591    0.0000 N   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 Se  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  3
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
M  END
> <Name>
Molecule4819

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4878

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
196.10788

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4821
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -5.2030    4.9560    0.0000 C   0  0  0
   -5.2049    3.7560    0.0000 C   0  0  0
   -3.9067    3.0027    0.0000 C   0  0  0
   -2.8664    3.6008    0.0000 O   0  0  0
   -3.9091    1.5019    0.0000 N   0  0  0
   -4.9494    0.9039    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 10 15  1
 15 16  2
  7 16  1
M  END
> <Name>
Molecule4821

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4880

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
215.24782

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4823
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
    2.7896   -2.1497    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 N   0  3  0
    0.4558   -2.2973    0.0000 C   0  0  0
    0.4512   -3.7980    0.0000 C   0  0  0
   -0.8472   -4.5490    0.0000 C   0  0  0
   -0.8461   -6.0490    0.0000 C   0  0  0
    0.4535   -6.7980    0.0000 C   0  0  0
    0.4544   -7.9980    0.0000 N   0  0  0
    1.7520   -6.0471    0.0000 C   0  0  0
    1.7509   -4.5471    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -4.4670   -2.1497    0.0000 N   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    4.1036    2.7856    0.0000 N   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
  4 10  1
  3 11  1
 11 12  2
 12 13  1
 13 14  1
 13 15  2
 15 16  1
 16 17  2
 11 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 21 23  1
 23 24  2
  2 24  1
 18 24  1
M  CHG  1   2   1
M  END
> <Name>
Molecule4823

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4882

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
315.39165

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
3

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4825
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    5.2000   -1.2000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  6  4  1
  6  7  1
  6  8  1
M  END
> <Name>
Molecule4825

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4884

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
118.1311

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4828
  MOLSOFT 08121118112D

 32 34  0  0  0  0  0  0  0  0999 V2000
    7.5213  -10.3678    0.0000 C   0  0  0
    6.4833   -9.7656    0.0000 C   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 P   0  0  0
   -3.8969   -0.4545    0.0000 O   0  0  0
   -5.2003    1.4932    0.0000 O   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8007    1.4864    0.0000 C   0  0  0
   -9.0971    0.7319    0.0000 C   0  0  0
   -9.0919   -0.7681    0.0000 C   0  0  0
   -7.7903   -1.5136    0.0000 C   0  0  0
   -6.4939   -0.7591    0.0000 C   0  0  0
   -2.5738   -0.0191    0.0000 O   0  0  0
   -2.5724   -1.5199    0.0000 C   0  0  0
   -1.2742   -2.2714    0.0000 C   0  0  0
   -1.2758   -3.7714    0.0000 C   0  0  0
   -2.5757   -4.5200    0.0000 C   0  0  0
   -3.8739   -3.7686    0.0000 C   0  0  0
   -3.8723   -2.2686    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  2
 15 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
 15 24  1
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 28 29  1
 29 30  2
 25 30  1
 13 31  1
 31 32  2
 10 32  1
M  END
> <Name>
Molecule4828

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4887

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
452.52228

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4831
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  3  9  1
M  END
> <Name>
Molecule4831

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4890

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
128.12922

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4838
  MOLSOFT 08121118112D

 23 28  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    1.2963    2.2453    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -5.1962    1.5000    0.0000 C   0  0  0
   -6.4952    0.7500    0.0000 C   0  0  0
   -6.4952   -0.7500    0.0000 C   0  0  0
   -7.7942   -1.5000    0.0000 C   0  0  0
   -7.7942   -3.0000    0.0000 C   0  0  0
   -6.4952   -3.7500    0.0000 C   0  0  0
   -5.1961   -3.0000    0.0000 C   0  0  0
   -3.8971   -3.7500    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0
   -5.1961   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  6 19  1
 20 19  1
  2 20  1
 20 21  1
 18 22  1
  8 22  1
 22 23  2
 11 23  1
 15 23  1
M  END
> <Name>
Molecule4838

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4898

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
302.32335

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4840
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -3.9091   -1.5019    0.0000 N   0  3  0
   -3.9072   -2.7019    0.0000 O   0  0  0
   -4.9494   -0.9039    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
  4 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule4840

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4900

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.19466

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4843
  MOLSOFT 08121118112D

 33 32  0  0  0  0  0  0  0  0999 V2000
   14.2999    1.9500    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  3
   12.9999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 N   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
    9.0999    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   16.8999    1.9500    0.0000 C   0  0  0
   15.8607    1.3502    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.4998    0.7500    0.0000 N   0  0  0
   20.7998    0.0000    0.0000 C   0  0  0
   20.7998   -1.2000    0.0000 O   0  0  0
   22.0998    0.7500    0.0000 O   0  0  0
   23.3998    0.0000    0.0000 C   0  0  0
   24.6998    0.7500    0.0000 C   0  0  0
   25.9998    0.0000    0.0000 O   0  0  0
   27.2998    0.7500    0.0000 C   0  0  0
   27.2998    1.9500    0.0000 O   0  0  0
   28.5998    0.0000    0.0000 C   0  0  0
   29.6392    0.5997    0.0000 C   0  0  0
   28.5998   -1.2000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  2
 14 16  1
  2 17  1
 17 18  1
 18 19  1
 18 20  1
 18 21  1
 21 22  1
 22 23  1
 23 24  2
 23 25  1
 25 26  1
 26 27  1
 27 28  1
 28 29  1
 29 30  2
 29 31  1
 31 32  2
 31 33  1
M  END
> <Name>
Molecule4843

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4903

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
470.55641

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4844
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 Cl  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
M  END
> <Name>
Molecule4844

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4904

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
108.5236

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4846
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    2.9973    3.9844    0.0000 O   0  5  0
    3.6436    2.9734    0.0000 N   0  3  0
    4.8424    3.0280    0.0000 O   0  0  0
    2.9511    1.6395    0.0000 C   0  0  0
    3.8256    0.4372    0.0000 C   0  0  0
    3.0604   -0.8526    0.0000 C   0  0  0
    1.4865   -0.9181    0.0000 C   0  0  0
    0.7214   -2.2079    0.0000 C   0  0  0
    1.4428   -3.5195    0.0000 C   0  0  0
    0.7214   -4.8311    0.0000 C   0  0  0
   -0.7870   -4.7874    0.0000 C   0  0  0
   -1.5302   -3.4758    0.0000 C   0  0  0
   -0.7651   -2.2079    0.0000 C   0  0  0
   -1.5084   -0.8963    0.0000 C   0  0  0
   -2.9074   -0.8526    0.0000 C   0  0  0
   -3.8474    0.4372    0.0000 C   0  0  0
   -2.8418    1.7488    0.0000 C   0  0  0
   -1.5084    1.7051    0.0000 C   0  0  0
   -0.7433    2.9949    0.0000 C   0  0  0
    0.7651    2.9949    0.0000 C   0  0  0
    1.5084    1.6832    0.0000 C   0  0  0
    0.7433    0.3716    0.0000 C   0  0  0
   -0.7433    0.3935    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
  8 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  4 21  1
 21 22  1
  7 22  1
 22 23  2
 14 23  1
 18 23  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule4846

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4906

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
301.3386

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4847
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -3.9072    2.7019    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2995   -2.9981    0.0000 C   0  0  0
    2.3396   -3.5967    0.0000 Br  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.9091   -1.5019    0.0000 O   0  0  0
   -3.9072   -2.7019    0.0000 C   0  0  0
    3.8942    1.4964    0.0000 N   0  3  0
    4.9326    0.8949    0.0000 O   0  0  0
    3.8963    2.6964    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
  9 12  2
  5 12  1
 12 13  1
 13 14  2
  3 14  1
 14 15  1
 15 16  1
  7 17  1
 17 18  2
 17 19  1
M  CHG  2  17   1  19  -1
M  END
> <Name>
Molecule4847

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4907

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
328.11879

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4848
  MOLSOFT 08121118112D

 29 30  0  0  0  0  0  0  0  0999 V2000
   -5.6074    2.4960    0.0000 C   0  0  0
   -5.0108    1.4548    0.0000 C   0  0  0
   -3.5200    1.4500    0.0000 C   0  0  0
   -1.8900    2.8100    0.0000 C   0  0  0
    0.0000    3.2800    0.0000 C   0  0  3
    1.0331    3.8905    0.0000 C   0  0  0
    2.2000    2.6100    0.0000 C   0  0  3
    1.6011    3.6499    0.0000 C   0  0  0
    3.7250    2.6487    0.0000 O   0  0  0
    4.4320    3.9726    0.0000 C   0  0  0
    5.6313    4.0131    0.0000 O   0  0  0
    3.7976    4.9912    0.0000 C   0  0  0
    3.6300    1.3400    0.0000 C   0  0  0
    4.8300    1.3400    0.0000 O   0  0  0
    3.3200   -0.1700    0.0000 O   0  0  0
    1.6200   -0.8800    0.0000 C   0  0  0
    1.2800   -1.7600    0.0000 C   0  0  0
    2.1300   -2.8700    0.0000 C   0  0  0
    1.2800   -3.9500    0.0000 C   0  0  0
    0.0000   -3.5500    0.0000 N   0  0  0
    0.0000   -4.7500    0.0000 C   0  0  0
   -1.2800   -3.9900    0.0000 C   0  0  0
   -2.0900   -2.8700    0.0000 C   0  0  0
   -1.2800   -1.8100    0.0000 C   0  0  3
   -1.8700   -0.9200    0.0000 O   0  0  0
   -3.3400    0.0200    0.0000 C   0  0  0
   -4.4133   -0.5167    0.0000 O   0  0  0
    0.0000   -2.2000    0.0000 C   0  0  0
    0.0000   -1.0000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  5  4  1
  5  6  1
  5  7  1
  7  8  1
  7  9  1
  9 10  1
 10 11  2
 10 12  1
  7 13  1
 13 14  2
 13 15  1
 15 16  1
 16 17  1
 17 18  2
 18 19  1
 19 20  1
 20 21  1
 20 22  1
 22 23  1
 24 23  1
 24 25  1
 25 26  1
  3 26  1
 26 27  2
 24 28  1
 17 28  1
 28 29  2
M  END
> <Name>
Molecule4848

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4908

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
407.45745

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4849
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.5966   -2.7008    0.0000 C   0  0  0
    2.5991   -1.5008    0.0000 C   0  0  3
    3.2352   -0.2689    0.0000 C   0  0  0
    3.9838   -1.5688    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  2  4  1
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  2
  5 11  1
M  END
> <Name>
Molecule4849

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4909

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
168.62016

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4850
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.2552   -3.1461    0.0000 C   0  0  0
    1.2925   -3.7494    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    4.9372   -1.3609    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8934   -5.2570    0.0000 C   0  0  0
    5.1924   -6.0070    0.0000 C   0  0  0
    6.4915   -5.2571    0.0000 C   0  0  0
    7.5307   -5.8571    0.0000 O   0  0  0
    6.4915   -3.7571    0.0000 C   0  0  0
    5.1925   -3.0070    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  4  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
  7 13  1
  3 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  2
 14 20  1
M  END
> <Name>
Molecule4850

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4910

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
266.33432

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4854
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.8218   -2.1229    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    1.1385   -3.3418    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -2.6384    0.8573    0.0000 C   0  0  0
   -2.8887    2.0309    0.0000 C   0  0  0
   -3.5300    0.0540    0.0000 C   0  0  0
   -3.7799    1.2275    0.0000 C   0  0  0
    2.6384    0.8573    0.0000 C   0  0  0
    3.5307    0.0549    0.0000 C   0  0  0
    2.8875    2.0312    0.0000 C   0  0  0
    3.7795    1.2287    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  4  9  1
  8 10  1
 10 11  1
 10 12  1
 10 13  1
  5 14  1
 14 15  1
 14 16  1
 14 17  1
M  END
> <Name>
Molecule4854

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4914

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
234.33397

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4855
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -4.1271    1.7806    0.0000 O   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
   -5.2274   -0.8077    0.0000 N   0  3  0
   -5.6058   -1.9465    0.0000 O   0  0  0
   -6.0246    0.0892    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 15 16  1
  5 16  1
 16 17  2
  8 17  1
 12 17  1
  3 18  1
 18 19  2
 18 20  1
M  CHG  2  18   1  20  -1
M  END
> <Name>
Molecule4855

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4915

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
263.24755

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4857
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.7191   -4.5887    0.0000 C   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
   -0.1779   -3.7398    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 N   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 S   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  5  9  1
M  END
> <Name>
Molecule4857

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4917

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
141.23394

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4858
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.0294   -7.4316    0.0000 C   0  0  0
    0.6540   -6.2918    0.0000 C   0  0  0
    1.6530   -5.1718    0.0000 O   0  0  0
    1.1835   -3.7463    0.0000 C   0  0  0
    0.0087   -3.5019    0.0000 O   0  0  0
    2.1825   -2.6263    0.0000 C   0  0  3
    2.5585   -3.7659    0.0000 C   0  0  0
    3.6518   -2.9320    0.0000 C   0  0  0
    4.8267   -3.1764    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
   -3.6187   -1.4919    0.0000 N   0  3  0
   -3.6251   -2.6919    0.0000 O   0  0  0
   -4.6549   -0.8867    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  6  4  1
  6  7  1
  6  8  1
  8  9  3
  6 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 10 18  2
 13 18  1
 16 19  1
 19 20  2
 19 21  1
M  CHG  2  19   1  21  -1
M  END
> <Name>
Molecule4858

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4918

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
305.30913

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4867
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -1.0666   -3.0480    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  3
    1.4975   -3.0485    0.0000 O   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  3
    3.8574   -1.6113    0.0000 O   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
  1  2  1
  2  3  2
  4  3  1
  4  5  1
  4  6  1
  6  7  1
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
  3 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  2 21  1
 16 21  1
M  END
> <Name>
Molecule4867

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4927

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.32914

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4868
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
M  END
> <Name>
Molecule4868

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4928

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
88.10512

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4871
  MOLSOFT 08121118112D

 21 26  0  0  0  0  0  0  0  0999 V2000
    1.2963   -2.2453    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -5.1962    1.5000    0.0000 C   0  0  0
   -6.4952    0.7500    0.0000 C   0  0  0
   -6.4952   -0.7500    0.0000 C   0  0  0
   -7.7942   -1.5000    0.0000 C   0  0  0
   -7.7942   -3.0000    0.0000 C   0  0  0
   -6.4952   -3.7500    0.0000 C   0  0  0
   -5.1961   -3.0000    0.0000 C   0  0  0
   -3.8971   -3.7500    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
   -3.8971   -0.7500    0.0000 C   0  0  0
   -5.1961   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  5 18  1
 19 18  1
 19  1  1
  2 19  1
 17 20  1
  7 20  1
 20 21  2
 10 21  1
 14 21  1
M  END
> <Name>
Molecule4871

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4931

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
268.30867

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4877
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    9.5061    0.1146    0.0000 C   0  0  0
   10.2615   -0.7448    0.0000 N   0  0  0
   11.6944   -0.6082    0.0000 C   0  0  0
   12.2688   -1.9252    0.0000 N   0  0  0
   11.1733   -2.8694    0.0000 C   0  0  0
   11.1529   -4.3000    0.0000 C   0  0  0
    9.9041   -4.9801    0.0000 C   0  0  0
    8.6754   -4.2646    0.0000 C   0  0  0
    7.4441   -4.9450    0.0000 N   0  0  0
    6.1979   -4.2291    0.0000 C   0  0  0
    6.2184   -2.7985    0.0000 C   0  0  0
    7.4848   -2.1011    0.0000 C   0  0  0
    8.6959   -2.8339    0.0000 C   0  0  0
    9.9448   -2.1363    0.0000 C   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  8 13  1
 13 14  2
  2 14  1
  5 14  1
  3 16  1
 15 16  2
 15 17  2
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule4877

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4937

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
224.22142

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4880
  MOLSOFT 08121118112D

 19 18  0  0  0  0  0  0  0  0999 V2000
    6.2431   -2.0994    0.0000 C   0  0  0
    5.2030   -1.5008    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    3.9000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
    9.0999    1.9500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.6393    0.5997    0.0000 O   0  0  0
   15.5999   -1.2000    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  3  9  1
  9 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  2
 17 19  1
M  END
> <Name>
Molecule4880

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4941

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
272.33736

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4885
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    7.1461   -2.8196    0.0000 N   0  0  0
    6.4437   -1.8466    0.0000 N   0  0  0
    4.9531   -1.9978    0.0000 C   0  0  0
    3.9511   -0.8815    0.0000 N   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0
    2.7343   -2.9815    0.0000 C   0  0  0
    4.2010   -3.2956    0.0000 S   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  3  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 11 14  1
 14 15  2
 14 16  1
M  CHG  2  14   1  16  -1
M  END
> <Name>
Molecule4885

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4946

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
236.25042

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4887
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.6000   -1.2000    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  2  5  1
  5  6  2
  5  7  1
M  END
> <Name>
Molecule4887

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4948

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
105.09258

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4888
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
M  END
> <Name>
Molecule4888

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4949

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
76.05136

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4889
  MOLSOFT 08121118112D

  6  6  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  1  6  1
M  END
> <Name>
Molecule4889

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4951

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
88.10512

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4893
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -4.9395    1.3433    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  6 10  1
 10 11  2
  3 11  1
M  END
> <Name>
Molecule4893

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4955

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
148.20167

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4894
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9021    2.5316    0.0000 O   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  0
   -3.6811    0.3133    0.0000 C   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    5.0302   -0.0701    0.0000 N   0  3  0
    5.8374    0.8178    0.0000 O   0  0  0
    5.3959   -1.2130    0.0000 O   0  5  0
    1.1095   -0.5221    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  2 16  1
 16 17  1
 17 18  2
 17 19  1
 15 20  1
  4 20  2
 11 20  1
M  CHG  2  17   1  19  -1
M  END
> <Name>
Molecule4894

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4956

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
263.24756

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4896
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.5849    4.8637    0.0000 C   0  0  0
    3.1918    3.8285    0.0000 N   0  0  0
    4.3918    3.8370    0.0000 C   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    4.2483    0.9031    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  7 12  1
 12 13  2
 13 14  1
 14 15  2
  6 15  1
 15 16  1
  4 16  1
 16 17  1
M  END
> <Name>
Molecule4896

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4958

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.27706

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4906
  MOLSOFT 08121118112D

 28 30  0  0  0  0  0  0  0  0999 V2000
  -11.6905   11.7179    0.0000 C   0  0  0
  -11.6924   10.5179    0.0000 O   0  0  0
  -10.3943    9.7646    0.0000 C   0  0  0
   -9.0952   10.5144    0.0000 C   0  0  0
   -7.7963    9.7642    0.0000 C   0  0  0
   -7.7964    8.2641    0.0000 C   0  0  0
   -6.4983    7.5109    0.0000 C   0  0  0
   -6.5006    6.0101    0.0000 N   0  0  0
   -5.2025    5.2568    0.0000 C   0  0  0
   -5.2049    3.7560    0.0000 C   0  0  3
   -6.2452    3.1579    0.0000 O   0  0  0
   -3.9067    3.0027    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 O   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -9.0956    7.5144    0.0000 C   0  0  0
  -10.3946    8.2646    0.0000 C   0  0  0
  -11.6929    7.5117    0.0000 O   0  0  0
  -11.6914    6.3117    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
 10  9  1
 10 11  1
 10 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  1
 19 21  2
 21 22  1
 22 23  2
 17 23  1
 23 24  1
 14 24  2
  6 25  1
 25 26  2
  3 26  1
 26 27  1
 27 28  1
M  END
> <Name>
Molecule4906

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4968

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
384.42565

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4907
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 Cl  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    5.2000   -1.2000    0.0000 Cl  0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  3
    7.7999   -1.2000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 Cl  0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  6  5  1
  6  7  1
  6  8  1
  9  8  1
  9 10  1
  9 11  1
M  END
> <Name>
Molecule4907

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4969

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
217.5637

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4908
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.2489    3.5938    0.0000 O   0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0
   -2.3272    3.6028    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6486   -1.3517    0.0000 Br  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  4 14  1
  9 14  1
M  END
> <Name>
Molecule4908

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4970

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
252.06413

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4913
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    2.3383    1.3500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -5.1962    1.5000    0.0000 C   0  0  0
   -5.1962    3.0000    0.0000 C   0  0  0
   -6.4952    3.7500    0.0000 C   0  0  0
   -6.4952    5.2500    0.0000 C   0  0  0
   -5.1962    6.0000    0.0000 C   0  0  0
   -3.8971    5.2500    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -1.2963   -2.2453    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  8 17  1
 12 17  1
  9 18  2
  5 18  1
 19 18  1
 19 20  1
 21 20  1
  2 21  1
 19 21  1
M  END
> <Name>
Molecule4913

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4975

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
278.30196

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4916
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.3606   -2.8684    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  3 11  2
  6 11  1
M  END
> <Name>
Molecule4916

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
1

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4978

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.22752

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4919
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -3.0754    5.9792    0.0000 C   0  0  0
   -3.0696    4.7793    0.0000 C   0  0  0
   -1.7667    4.0343    0.0000 C   0  0  0
   -1.7594    2.5335    0.0000 O   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  0
    3.2968    3.7367    0.0000 O   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  0
    0.8030   -0.3650    0.0000 C   0  0  0
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  1
  7 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 16 21  1
 21 22  2
  5 22  1
 13 22  1
M  END
> <Name>
Molecule4919

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4981

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
290.35572

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4920
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.7191   -4.5887    0.0000 C   0  0  0
    1.0157   -3.6164    0.0000 N   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    2.8218   -2.1229    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 N   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
   -1.4553   -2.0031    0.0000 C   0  0  0
    2.6375    0.8603    0.0000 N   0  0  0
    3.5307    0.0589    0.0000 C   0  0  0
    2.9474    2.3287    0.0000 N   0  0  0
    4.0879    2.7019    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  5  9  1
  9 10  1
  6 11  1
 11 12  1
 11 13  1
 13 14  2
M  END
> <Name>
Molecule4920

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4982

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.19454

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4923
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  3
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  3
   -1.2928    2.6973    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 11 10  1
  2 11  1
 11 12  1
M  END
> <Name>
Molecule4923

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4985

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
163.17326

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4927
  MOLSOFT 08121118112D

 39 43  0  0  0  0  0  0  0  0999 V2000
    3.0163   -2.1439    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  3
    1.6100   -2.2500    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  3
    0.4500    0.5900    0.0000 C   0  0  3
    0.0000    2.0200    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  3
   -4.1100    1.2500    0.0000 C   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  3
   -4.4900   -1.3800    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  3
   -1.5465   -1.4850    0.0000 C   0  0  0
   -6.5574    0.2265    0.0000 O   0  0  0
   -7.4722   -0.9633    0.0000 C   0  0  0
   -7.0137   -2.0723    0.0000 O   0  0  0
   -8.9601   -0.7669    0.0000 C   0  0  0
   -9.8749   -1.9567    0.0000 C   0  0  0
  -11.3628   -1.7603    0.0000 C   0  0  0
  -12.2789   -2.9482    0.0000 C   0  0  0
  -13.7656   -2.7489    0.0000 C   0  0  0
  -14.3363   -1.3617    0.0000 C   0  0  0
  -13.4204   -0.1738    0.0000 C   0  0  0
  -11.9337   -0.3731    0.0000 C   0  0  0
  -13.9886    1.2153    0.0000 N   0  0  0
  -13.0704    2.4025    0.0000 C   0  0  0
  -13.6386    3.7916    0.0000 C   0  0  0
  -12.9045    4.7409    0.0000 Cl  0  0  0
  -15.4753    1.4204    0.0000 C   0  0  0
  -16.0420    2.8101    0.0000 C   0  0  0
  -17.2307    2.9741    0.0000 Cl  0  0  0
    1.9900    0.3700    0.0000 C   0  0  3
    2.9600    1.5900    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    6.2601   -0.1538    0.0000 O   0  0  0
    4.1100   -1.2500    0.0000 N   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  1
  9  8  1
  9 10  1
 11 10  1
 11 12  1
 12 13  1
 14 13  1
  5 14  1
  9 14  1
 14 15  1
 11 16  1
 16 17  1
 17 18  2
 17 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 21 26  1
 25 27  1
 27 28  1
 28 29  1
 29 30  1
 27 31  1
 31 32  1
 32 33  1
  6 34  1
  2 34  1
 34 35  1
 35 36  1
 36 37  1
 37 38  2
 37 39  1
  2 39  1
M  END
> <Name>
Molecule4927

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4989

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
575.60936

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
2

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4930
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -3.6279    2.6892    0.0000 O   0  0  0
   -3.6202    1.4892    0.0000 S   0  0  0
   -4.6557    0.8828    0.0000 O   0  0  0
   -4.6632    2.0826    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    3.7889    0.0269    0.0000 O   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.0825    2.3453    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 12 14  1
  8 14  1
 14 15  2
  5 15  1
M  END
> <Name>
Molecule4930

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4992

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
227.194

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4931
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    5.1877   -7.2109    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 12 14  1
 14 15  2
 14 16  1
M  CHG  2  14   1  16  -1
M  END
> <Name>
Molecule4931

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
4993

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
223.22521

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4934
  MOLSOFT 08121118112D

 13 15  0  0  0  0  0  0  0  0999 V2000
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 N   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  5  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  4 13  1
  8 13  2
M  END
> <Name>
Molecule4934

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
4996

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
168.19462

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4938
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    2.5951   -3.0039    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 C   0  0  0
   -2.5996    2.7004    0.0000 C   0  0  0
   -3.6378    0.9001    0.0000 C   0  0  0
   -3.6383    2.0999    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  2  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  9 12  1
 12 13  1
 12 14  1
 12 15  1
M  END
> <Name>
Molecule4938

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5000

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
204.308

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4940
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -3.0008    0.0000 C   0  0  0
   -1.2978   -3.7529    0.0000 C   0  0  0
   -1.2955   -5.2529    0.0000 C   0  0  0
    0.0048   -6.0009    0.0000 C   0  0  0
    0.0067   -7.2009    0.0000 Cl  0  0  0
    1.3026   -5.2488    0.0000 C   0  0  0
    1.3002   -3.7488    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  1
  8 10  2
  3 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 11 17  1
M  END
> <Name>
Molecule4940

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5002

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
248.71142

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4942
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
    9.0999    1.9500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 O   0  0  0
   11.4393    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  1
M  END
> <Name>
Molecule4942

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5004

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
174.19436

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4943
  MOLSOFT 08121118112D

 25 29  0  0  0  0  0  0  0  0999 V2000
    4.7716    1.5467    0.0000 O   0  0  0
    4.9383    0.3583    0.0000 S   0  0  0
    6.0509   -0.0912    0.0000 O   0  0  0
    5.8840    1.0970    0.0000 O   0  0  0
    3.7550   -0.5649    0.0000 O   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 13 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
  6 23  1
 23 24  1
  9 24  1
 24 25  2
 12 25  1
 20 25  1
M  END
> <Name>
Molecule4943

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5005

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
348.37187

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4947
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6384   -0.9011    0.0000 C   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    2.5984   -2.7004    0.0000 C   0  0  0
    3.6377   -2.1009    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
   -6.5018    3.7420    0.0000 N   0  0  0
   -7.5392    3.1388    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  8 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 14 17  1
 17 18  2
M  END
> <Name>
Molecule4947

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5009

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
239.31228

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4956
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    5.3028   -4.5970    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.4530   -2.0330    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.1812    2.6271    0.0000 C   0  0  0
    1.3808    3.5211    0.0000 O   0  0  0
    3.6500    2.9355    0.0000 C   0  0  0
    4.0244    4.0756    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
   -3.6187   -1.4919    0.0000 N   0  3  0
   -3.6251   -2.6919    0.0000 O   0  0  0
   -4.6549   -0.8867    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  1
  8 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  6 18  1
 13 18  1
 16 19  1
 19 20  2
 19 21  1
M  CHG  2  19   1  21  -1
M  END
> <Name>
Molecule4956

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5018

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
307.32502

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule4958
  MOLSOFT 08121118112D

 38 38  0  0  0  0  0  0  0  0999 V2000
   15.5563  -25.2421    0.0000 C   0  0  0
   15.5580  -24.0422    0.0000 C   0  0  0
   14.2598  -23.2891    0.0000 C   0  0  0
   14.2619  -21.7882    0.0000 C   0  0  0
   12.9637  -21.0352    0.0000 C   0  0  0
   12.9658  -19.5343    0.0000 C   0  0  0
   11.6676  -18.7813    0.0000 C   0  0  0
   11.6698  -17.2804    0.0000 C   0  0  0
   10.3716  -16.5273    0.0000 C   0  0  0
   10.3737  -15.0265    0.0000 C   0  0  0
    9.0755  -14.2734    0.0000 C   0  0  0
    9.0776  -12.7726    0.0000 C   0  0  0
    7.7794  -12.0195    0.0000 C   0  0  0
    7.7815  -10.5187    0.0000 C   0  0  0
    6.4833   -9.7656    0.0000 C   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988   -1.5004    0.0000 C   0  0  0
   -3.6384   -0.9011    0.0000 C   0  0  0
   -2.5984   -2.7004    0.0000 C   0  0  0
   -3.6377   -2.1009    0.0000 C   0  0  0
    0.0000    3.0008    0.0000 C   0  0  0
    1.0388    3.6015    0.0000 C   0  0  0
   -1.0394    3.6005    0.0000 C   0  0  0
   -0.0006    4.2008    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  2
 20 22  1
 22 23  1
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 27 28  1
 27 29  1
 29 30  2
 24 30  1
 29 31  1
 31 32  1
 31 33  1
 31 34  1
 26 35  1
 35 36  1
 35 37  1
 35 38  1
M  END
> <Name>
Molecule4958

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5020

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
530.86498

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4959
  MOLSOFT 08121118112D

 27 28  0  0  0  0  0  0  0  0999 V2000
    4.9395   -1.3433    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -2.3421   -3.1476    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -0.2688   -5.8520    0.0000 O   0  0  0
   -2.6078   -5.9988    0.0000 N   0  0  0
   -2.6109   -7.4996    0.0000 C   0  0  0
   -1.3118   -8.2497    0.0000 C   0  0  0
   -1.3119   -9.7497    0.0000 C   0  0  0
   -2.6109  -10.4997    0.0000 C   0  0  0
   -3.9100   -9.7497    0.0000 C   0  0  0
   -3.9099   -8.2497    0.0000 C   0  0  0
   -5.2112   -7.5019    0.0000 C   0  0  0
   -6.2496   -8.1034    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 C   0  0  0
   -2.5996    2.7004    0.0000 C   0  0  0
   -3.6378    0.9001    0.0000 C   0  0  0
   -3.6383    2.0999    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  2
 13 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
 21 22  1
 22 23  1
  7 24  1
 24 25  1
 24 26  1
 24 27  1
M  END
> <Name>
Molecule4959

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
2

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5021

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
368.46931

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4962
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.9991    2.7132    0.0000 N   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
   -0.9971   -3.0138    0.0000 C   0  0  0
   -2.2935   -3.7700    0.0000 C   0  0  0
   -2.2889   -4.9699    0.0000 O   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 N   0  0  0
   -3.6168   -1.4950    0.0000 C   0  0  0
   -3.6203   -2.9951    0.0000 C   0  0  0
   -4.9210   -3.7422    0.0000 C   0  0  0
   -6.2184   -2.9893    0.0000 C   0  0  0
   -6.2150   -1.4893    0.0000 C   0  0  0
   -4.9143   -0.7422    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  5  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  2 13  1
  9 13  1
  4 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
M  END
> <Name>
Molecule4962

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5024

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
255.27521

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4964
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -3.0968    2.7204    0.0000 C   0  0  0
   -1.9300    2.4400    0.0000 C   0  0  3
   -0.9853    3.6685    0.0000 C   0  0  0
    0.1946    3.4497    0.0000 Cl  0  0  0
   -1.3854    4.7998    0.0000 Cl  0  0  0
   -1.3300    1.2300    0.0000 C   0  0  0
   -0.1600    0.5600    0.0000 C   0  0  3
    0.8771    1.1637    0.0000 Cl  0  0  0
   -0.1600   -0.7800    0.0000 C   0  0  3
    0.4345   -1.8224    0.0000 Cl  0  0  0
   -1.3300   -0.1100    0.0000 C   0  0  0
   -1.3557   -1.5999    0.0000 C   0  0  0
   -0.3259   -2.2160    0.0000 Cl  0  0  0
   -2.4040   -2.1840    0.0000 Cl  0  0  0
   -2.5000   -0.7800    0.0000 C   0  0  3
   -3.0979   -1.8205    0.0000 Cl  0  0  0
   -2.5000    0.5600    0.0000 C   0  0  3
   -3.5405    1.1579    0.0000 Cl  0  0  0
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  2  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  1
  9 11  1
  2 11  1
 11 12  1
 12 13  1
 12 14  1
 15 11  1
 15 16  1
 15 17  1
 17  6  1
 17 18  1
M  END
> <Name>
Molecule4964

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5026

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
413.81039

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
14

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4965
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -4.4571    0.6166    0.0000 N   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
  5 14  1
 14 15  2
  2 15  1
M  END
> <Name>
Molecule4965

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5027

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.2319

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4966
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.8264   -2.1154    0.0000 Cl  0  0  0
    1.6332   -2.2426    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 Cl  0  0  0
   -2.3548    0.7651    0.0000 Cl  0  0  0
    1.1470   -3.3397    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  3  8  1
  8  9  1
  7 10  1
  2 11  1
M  END
> <Name>
Molecule4966

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5028

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
233.8643

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
7

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4967
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -1.0500    1.8700    0.0000 C   0  0  0
   -1.0500    0.6700    0.0000 C   0  0  3
   -2.1900    1.3900    0.0000 C   0  0  0
   -3.3400    0.6700    0.0000 C   0  0  0
   -3.3400   -0.9100    0.0000 C   0  0  0
   -2.1900   -1.6300    0.0000 C   0  0  3
   -1.2181   -2.3339    0.0000 C   0  0  0
   -1.0500   -0.9100    0.0000 C   0  0  3
    0.0900   -1.6300    0.0000 C   0  0  0
    1.2300   -0.9100    0.0000 C   0  0  0
    1.2300    0.6700    0.0000 C   0  0  3
    2.3800    1.3900    0.0000 C   0  0  0
    2.3800    2.9000    0.0000 C   0  0  3
    1.2300    3.6900    0.0000 C   0  0  0
    0.0900    2.9000    0.0000 C   0  0  0
    0.0900    1.3900    0.0000 C   0  0  3
    4.0400    1.3900    0.0000 C   0  0  0
    5.2400    1.3900    0.0000 C   0  0  0
    3.2700   -0.1200    0.0000 C   0  0  0
   -3.5209   -2.4650    0.0000 C   0  0  0
   -4.5407   -1.8326    0.0000 O   0  0  0
   -3.5590   -3.6644    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  2  8  1
  8  9  1
  9 10  1
 11 10  1
 11 12  1
 13 12  1
 13 14  1
 14 15  1
 16 15  1
  2 16  1
 11 16  1
 13 17  1
 17 18  2
 17 19  1
 11 19  1
  6 20  1
 20 21  2
 20 22  1
M  END
> <Name>
Molecule4967

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5029

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
302.451

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
12

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4972
  MOLSOFT 08121118112D

  6  6  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.2607    0.0000 C   0  0  0
    0.0000   -1.0607    0.0000 C   0  0  0
    1.0607    0.0000    0.0000 C   0  0  0
    0.0000    1.0607    0.0000 C   0  0  0
    0.0000    2.2607    0.0000 O   0  0  0
   -1.0607    0.0000    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  2  6  1
M  END
> <Name>
Molecule4972

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5034

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
84.07336

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4973
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -7.7876   -1.5212    0.0000 N   0  0  0
   -8.8299   -0.9266    0.0000 O   0  0  0
   -7.7802   -3.0220    0.0000 C   0  0  0
   -8.8161   -3.6277    0.0000 O   0  0  0
   -6.7379   -3.6166    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 13 16  1
 16 17  1
 16 18  1
 18 19  2
 18 20  1
  8 21  1
 21 22  2
  5 22  1
M  END
> <Name>
Molecule4973

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5035

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
300.30923

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4977
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 Si  0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000   -0.4500    0.0000 C   0  0  0
    2.3394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
M  END
> <Name>
Molecule4977

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5039

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
90.1964

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4981
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -1.1105   -4.4061    0.0000 O   0  5  0
   -2.1451   -3.7981    0.0000 N   0  3  0
   -3.1887   -4.3905    0.0000 O   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4500   -3.7982    0.0000 N   0  3  0
    1.4865   -4.4029    0.0000 O   0  0  0
   -0.5918   -4.3937    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
 15 16  1
 16 17  2
  4 17  1
  8 17  1
 16 18  1
 18 19  2
 18 20  1
M  CHG  4   1  -1   2   1  18   1  20  -1
M  END
> <Name>
Molecule4981

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5043

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.22431

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule4982
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -4.3975    1.2905    0.0000 C   0  0  0
   -4.3975    0.0905    0.0000 C   0  0  3
   -5.5738    0.7963    0.0000 C   0  0  0
   -6.7501    0.0905    0.0000 C   0  0  0
   -6.7501   -1.2487    0.0000 C   0  0  0
   -5.5738   -1.9183    0.0000 C   0  0  3
   -4.5199   -2.4921    0.0000 C   0  0  0
   -4.3975   -1.2487    0.0000 C   0  0  3
   -3.2212   -1.9183    0.0000 C   0  0  0
   -2.0268   -1.2487    0.0000 C   0  0  0
   -2.0268    0.0905    0.0000 C   0  0  3
   -0.8505    0.7963    0.0000 C   0  0  0
   -0.8505    2.1535    0.0000 C   0  0  3
   -1.4568    1.1179    0.0000 O   0  0  0
   -2.0268    2.8231    0.0000 C   0  0  0
   -3.2212    2.1535    0.0000 C   0  0  0
   -3.2212    0.7963    0.0000 C   0  0  3
    1.0134    1.0315    0.0000 C   0  0  0
    2.1658    1.3662    0.0000 C   0  0  0
    0.0000   -0.9953    0.0000 C   0  0  0
    0.3634   -2.1390    0.0000 O   0  0  0
   -6.8737   -2.6258    0.0000 C   0  0  0
   -7.9132   -2.0262    0.0000 O   0  0  0
   -6.8736   -3.8258    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  2  8  1
  8  9  1
  9 10  1
 11 10  1
 11 12  1
 13 12  1
 13 14  1
 13 15  1
 15 16  1
 17 16  1
  2 17  1
 11 17  1
 13 18  1
 18 19  2
 18 20  1
 11 20  1
 20 21  2
  6 22  1
 22 23  2
 22 24  1
M  END
> <Name>
Molecule4982

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5044

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
332.43391

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
12

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4986
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -3.8969   -0.4545    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 N   0  0  0
   -6.2387    0.8917    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 10 12  1
 12 13  2
  8 14  1
 14 15  2
  5 15  1
M  END
> <Name>
Molecule4986

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5048

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
208.21388

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4987
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    5.1877   -7.2109    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    1.2925   -3.7494    0.0000 N   0  0  0
    0.2552   -3.1461    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    3.8999   -0.7576    0.0000 C   0  0  0
    5.1972   -1.5121    0.0000 C   0  0  0
    6.4998   -0.7667    0.0000 C   0  0  0
    7.5371   -1.3699    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  9  6  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
  9 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
M  END
> <Name>
Molecule4987

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5049

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
265.2652

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4989
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.9981    0.0000 S   0  0  0
    2.3353    3.5988    0.0000 O   0  0  0
    0.2570    3.5978    0.0000 O   0  0  0
    1.2959    4.1981    0.0000 O   0  0  0
   -1.2876   -2.9981    0.0000 S   0  0  0
   -2.3229   -3.6049    0.0000 O   0  0  0
   -0.2446   -3.5916    0.0000 O   0  0  0
   -1.2799   -4.1981    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
  9 12  1
 12 13  2
 12 14  2
 12 15  1
  4 16  1
 16 17  2
 16 18  2
 16 19  1
M  END
> <Name>
Molecule4989

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5051

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
303.31156

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4994
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  2  5  1
  5  6  2
  6  7  1
  7  8  1
  7  9  2
  9 10  1
  9 11  1
 11 12  1
 11 13  2
  5 13  1
M  END
> <Name>
Molecule4994

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5056

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
184.14942

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule4998
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.2394    0.5997    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2  3
M  END
> <Name>
Molecule4998

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5060

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
88.10842

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5002
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394   -0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  3
M  END
> <Name>
Molecule5002

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5064

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
56.06325

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5004
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 O   0  0  0
    6.5030    2.2508    0.0000 N   0  0  0
    7.5431    2.8494    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  6 10  1
 10 11  2
M  END
> <Name>
Molecule5004

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5066

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
162.18695

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5005
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    7.8643   -6.6786    0.0000 O   0  5  0
    6.7692   -7.1692    0.0000 N   0  3  0
    6.6468   -8.3629    0.0000 O   0  0  0
    5.5553   -6.2909    0.0000 C   0  0  0
    5.5493   -4.7909    0.0000 O   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    3.2441   -5.5502    0.0000 C   0  0  0
    4.1306   -6.7602    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
  9 17  2
 12 17  1
  6 18  2
 18 19  1
  4 19  2
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule5005

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5067

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
273.26728

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5006
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    8.3779    0.6653    0.0000 O   0  0  0
    9.5305    0.6542    0.0000 C   0  0  0
   10.2400   -0.6007    0.0000 C   0  0  3
   11.6816   -0.6162    0.0000 C   0  0  0
    9.5051   -1.8410    0.0000 C   0  0  0
    8.0635   -1.8254    0.0000 C   0  0  0
    7.3272   -3.0639    0.0000 C   0  0  0
    5.8865   -3.0455    0.0000 C   0  0  0
    5.1822   -1.7886    0.0000 C   0  0  0
    5.9185   -0.5502    0.0000 C   0  0  0
    7.3592   -0.5686    0.0000 C   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  4 13  1
 12 13  2
 12 14  2
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule5006

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5068

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
191.22972

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5007
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -4.4670   -2.1497    0.0000 Br  0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  3
    0.4558    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  3
    1.7503   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  6  5  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 11 10  1
  6 11  1
 11 12  1
 12 13  2
 13 14  1
  5 14  1
 14 15  2
  2 15  1
M  END
> <Name>
Molecule5007

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5069

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
263.1729

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5009
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    4.9336   -3.1588    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  1
 13 15  2
  8 15  1
M  END
> <Name>
Molecule5009

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5071

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
249.0939

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5010
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    9.5813    0.4064    0.0000 O   0  0  0
   10.1614   -0.6244    0.0000 C   0  0  3
   11.6407   -0.6403    0.0000 C   0  0  0
    9.4071   -1.8971    0.0000 C   0  0  0
    7.9278   -1.8812    0.0000 N   0  0  0
    7.2050   -0.5914    0.0000 C   0  0  0
    5.7265   -0.5724    0.0000 C   0  0  0
    4.9709   -1.8433    0.0000 C   0  0  0
    3.7881   -1.8282    0.0000 O   0  0  0
    5.6938   -3.1331    0.0000 N   0  0  0
    7.1722   -3.1521    0.0000 C   0  0  0
    7.7505   -4.1840    0.0000 O   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  8 10  1
 10 11  1
  5 11  1
 11 12  2
  3 14  1
 13 14  2
 13 15  2
M  CHG  2  13   1  15  -1
M  END
> <Name>
Molecule5010

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5072

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
211.17806

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5019
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    1.6852   -0.3846    0.0000 O   0  0  0
    1.3514    1.0778    0.0000 C   0  0  0
    0.0000    1.7286    0.0000 C   0  0  0
   -1.3515    1.0777    0.0000 C   0  0  0
   -1.6852   -0.3847    0.0000 C   0  0  0
   -0.7500   -1.5574    0.0000 C   0  0  0
    0.7500   -1.5574    0.0000 C   0  0  0
    1.5000   -2.8577    0.0000 C   0  0  0
    3.0000   -2.8577    0.0000 C   0  0  0
    3.7500   -4.1567    0.0000 C   0  0  0
    5.2500   -4.1567    0.0000 C   0  0  0
    6.0000   -5.4558    0.0000 C   0  0  0
    5.2500   -6.7548    0.0000 C   0  0  0
    3.7500   -6.7548    0.0000 C   0  0  0
    3.0000   -5.4557    0.0000 C   0  0  0
    1.5000   -5.4557    0.0000 C   0  0  0
    0.7500   -4.1567    0.0000 C   0  0  0
   -0.7500   -4.1567    0.0000 C   0  0  0
   -1.5000   -5.4558    0.0000 C   0  0  0
   -3.0000   -5.4558    0.0000 C   0  0  0
   -3.7500   -4.1567    0.0000 C   0  0  0
   -3.0000   -2.8577    0.0000 C   0  0  0
   -1.5000   -2.8577    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  1  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  2
  8 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
  6 23  1
 18 23  1
M  END
> <Name>
Molecule5019

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5081

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
294.34596

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5024
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.8969    0.4545    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  3
    4.9395   -1.3433    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
   -2.6003   -1.4978    0.0000 N   0  3  0
   -3.6387   -0.8963    0.0000 O   0  0  0
   -2.6024   -2.6978    0.0000 O   0  5  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  7  9  2
  9 10  1
 10 11  2
  5 11  1
 11 12  1
 10 13  1
 13 14  2
 13 15  1
M  CHG  2  13   1  15  -1
M  END
> <Name>
Molecule5024

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5086

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
211.21782

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5026
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 O   0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
M  END
> <Name>
Molecule5026

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5088

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
132.11462

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5028
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -3.3560    1.3452    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    3.7889    0.0269    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 S   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.3560   -1.3452    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  1
  4  9  2
  9 10  1
 10 11  2
  2 11  1
 11 12  1
M  END
> <Name>
Molecule5028

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5090

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
178.2541

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5031
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0414    9.4425    0.0000 Cl  0  0  0
    0.0367    8.2425    0.0000 C   0  0  0
    1.3328    7.4874    0.0000 C   0  0  0
    1.3270    5.9874    0.0000 C   0  0  0
    0.0250    5.2424    0.0000 C   0  0  0
    0.0161    3.7416    0.0000 N   0  0  0
   -1.2876    2.9981    0.0000 S   0  0  0
   -2.3234    3.6039    0.0000 O   0  0  0
   -1.2810    4.1981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2711    5.9976    0.0000 C   0  0  0
   -1.2652    7.4976    0.0000 C   0  0  0
   -2.3021    8.1016    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  7  9  2
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 10 19  1
 14 19  1
  5 20  1
 20 21  2
  2 21  1
 21 22  1
M  END
> <Name>
Molecule5031

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
1

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5093

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
353.2231

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5033
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
M  CHG  2   8   1  10  -1
M  END
> <Name>
Molecule5033

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5095

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
138.12404

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5035
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 F   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 F   0  0  0
    1.3000   -0.4500    0.0000 F   0  0  0
    2.3394    0.1503    0.0000 I   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
M  END
> <Name>
Molecule5035

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5097

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
195.91037

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5039
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.6379   -4.4597    0.0000 C   0  0  0
    1.3669   -3.2907    0.0000 C   0  0  3
    0.0000   -2.9532    0.0000 C   0  0  0
   -0.7088   -1.6031    0.0000 C   0  0  3
   -2.2275   -1.3838    0.0000 O   0  0  0
   -2.4638    0.0675    0.0000 C   0  0  0
   -3.5457    0.5865    0.0000 O   0  0  0
   -1.1813    0.7931    0.0000 C   0  0  3
   -1.0555    1.9865    0.0000 C   0  0  0
    0.0000   -0.2531    0.0000 C   0  0  3
    1.3669    0.0675    0.0000 C   0  0  0
    2.5144   -0.8438    0.0000 C   0  0  3
    2.5750    0.3547    0.0000 C   0  0  0
    3.8307    0.0000    0.0000 C   0  0  3
    3.8307    1.2000    0.0000 O   0  0  0
    5.1469   -0.8438    0.0000 C   0  0  0
    5.1469   -2.3288    0.0000 C   0  0  3
    6.1831   -2.9340    0.0000 O   0  0  0
    3.8307   -3.0713    0.0000 C   0  0  0
    2.5144   -2.3288    0.0000 C   0  0  3
  2  1  1
  2  3  1
  4  3  1
  4  5  1
  5  6  1
  6  7  2
  8  6  1
  8  9  1
  8 10  1
  4 10  1
 10 11  1
 12 11  1
 12 13  1
 12 14  1
 14 15  1
 14 16  1
 17 16  1
 17 18  1
 17 19  1
 20 19  1
  2 20  1
 12 20  1
M  END
> <Name>
Molecule5039

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5101

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
282.37524

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5043
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 Cl  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6486   -1.3517    0.0000 Cl  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 Cl  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 Cl  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 Cl  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    3.6321    1.3486    0.0000 Cl  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 Cl  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2928    2.6973    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  1
  8 10  2
 10 11  1
 10 12  1
 12 13  1
 12 14  2
 14 15  1
 14 16  1
  7 16  1
 16 17  2
  2 17  1
 17 18  1
M  END
> <Name>
Molecule5043

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5105

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
403.731

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5044
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    5.6650   -3.2607    0.0000 C   0  0  0
    6.2728   -2.2260    0.0000 C   0  0  0
    7.4727   -2.2353    0.0000 O   0  0  0
    5.5317   -0.9209    0.0000 O   0  0  0
    4.0400   -0.9100    0.0000 C   0  0  3
    2.8800   -2.2900    0.0000 C   0  0  0
    1.6100   -1.7000    0.0000 C   0  0  0
    0.2600   -2.4400    0.0000 C   0  0  0
   -1.0700   -1.6800    0.0000 C   0  0  0
   -2.4100   -2.4400    0.0000 C   0  0  0
   -3.7400   -1.6800    0.0000 C   0  0  0
   -3.7400   -0.1600    0.0000 C   0  0  0
   -2.4100    0.5900    0.0000 C   0  0  0
   -2.4100    2.1100    0.0000 C   0  0  0
   -1.0700    2.8700    0.0000 C   0  0  0
    0.2600    2.1100    0.0000 C   0  0  0
    1.4700    2.7600    0.0000 C   0  0  0
    2.7700    2.0600    0.0000 C   0  0  0
    2.7700    0.5600    0.0000 C   0  0  0
    1.5900   -0.1700    0.0000 C   0  0  0
    0.2600    0.5900    0.0000 C   0  0  0
   -1.0700   -0.1600    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
  5 19  1
 19 20  2
  7 20  1
 20 21  1
 16 21  1
 21 22  2
  9 22  1
 13 22  1
M  END
> <Name>
Molecule5044

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5106

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
286.32395

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5048
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  5  0
   -2.6111    0.7486    0.0000 N   0  3  0
   -1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
  2 11  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule5048

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5110

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
147.13409

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5050
  MOLSOFT 08121118112D

 12 14  0  0  0  0  0  0  0  0999 V2000
   -2.1100   -2.6900    0.0000 O   0  5  0
   -2.1100   -1.4900    0.0000 N   0  3  0
   -3.3000   -0.8000    0.0000 C   0  0  0
   -3.3000    0.5600    0.0000 C   0  0  0
   -2.1100    1.2400    0.0000 C   0  0  0
   -0.9200    0.5600    0.0000 C   0  0  0
   -0.9200   -0.8000    0.0000 C   0  0  0
    0.2500   -1.4900    0.0000 C   0  0  0
    1.4500   -0.8000    0.0000 C   0  0  0
    1.4500    0.5600    0.0000 C   0  0  3
    1.4400    1.9200    0.0000 O   0  0  0
    0.2500    1.2400    0.0000 C   0  0  3
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
 10  9  1
 10 11  1
 12 11  1
 12  6  1
 10 12  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule5050

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5112

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
161.15738

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5054
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    5.4418   -8.3431    0.0000 O   0  0  0
    5.0663   -7.2034    0.0000 C   0  0  0
    6.0655   -6.0846    0.0000 C   0  0  0
    5.5962   -4.6599    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    3.1285   -5.4728    0.0000 C   0  0  0
    3.5978   -6.8975    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
  8 16  2
 11 16  1
  5 17  1
 17 18  2
  2 18  1
M  END
> <Name>
Molecule5054

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5116

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
254.307

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5055
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
M  END
> <Name>
Molecule5055

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5117

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
149.14668

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5060
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  3
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    5.1876   -6.0124    0.0000 C   0  0  0
    5.1824   -7.5124    0.0000 C   0  0  0
    3.8808   -8.2579    0.0000 C   0  0  0
    2.5844   -7.5034    0.0000 C   0  0  0
    2.5895   -6.0034    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  2 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
M  END
> <Name>
Molecule5060

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5123

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
210.31412

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5062
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 S   0  0  0
    2.3394    0.1503    0.0000 O   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
M  END
> <Name>
Molecule5062

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5125

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
78.13344

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5064
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.8218   -2.1229    0.0000 O   0  5  0
    1.6281   -2.2462    0.0000 N   0  3  0
    1.1385   -3.3418    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
    0.0000    2.7767    0.0000 C   0  0  0
    1.1393    3.7252    0.0000 C   0  0  0
    0.5656    5.1112    0.0000 S   0  0  0
   -0.9298    4.9939    0.0000 C   0  0  0
   -1.9049    6.1313    0.0000 N   0  0  0
   -3.3803    5.8561    0.0000 N   0  0  0
   -4.3571    6.9955    0.0000 C   0  0  0
   -5.5367    6.7754    0.0000 O   0  0  0
   -1.2803    3.5354    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  4  8  2
  6  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 12 17  2
  9 17  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule5064

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5127

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
254.22263

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5065
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.2394    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
M  END
> <Name>
Molecule5065

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5128

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
90.121

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5067
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 P   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.6391   -0.6002    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  3  6  1
M  END
> <Name>
Molecule5067

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5130

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
112.02176

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5069
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 Cl  0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    2.3548    0.7651    0.0000 Cl  0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    1.0481    1.8603    0.0000 Cl  0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 Cl  0  0  0
   -2.3548    0.7651    0.0000 Cl  0  0  0
   -1.2993    2.0006    0.0000 C   0  0  0
   -2.3386    1.4007    0.0000 Cl  0  0  0
   -0.0918    2.8266    0.0000 C   0  0  0
   -0.5659    4.2497    0.0000 C   0  0  0
    0.1322    5.2257    0.0000 Cl  0  0  0
   -2.0659    4.2386    0.0000 C   0  0  0
   -2.5188    2.8086    0.0000 C   0  0  0
   -3.6504    2.4091    0.0000 Cl  0  0  0
   -2.7784    5.2042    0.0000 Cl  0  0  0
    1.0455    2.4438    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  1
  5  7  1
  7  8  2
  2  8  1
  8  9  1
  7 10  1
  5 11  1
 11 12  1
 11 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 11 17  1
 17 18  1
 16 19  1
 13 20  1
M  END
> <Name>
Molecule5069

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5132

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
474.63699

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
22

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5074
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  3
   -2.5978    1.5002    0.0000 C   0  0  3
   -2.5978    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -4.9360   -1.3500    0.0000 O   0  0  0
    5.1950   -1.5032    0.0000 N   0  3  0
    5.1933   -2.7032    0.0000 O   0  0  0
    6.2352   -0.9050    0.0000 O   0  5  0
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  2
  5 14  1
 14 15  1
 15 16  1
  2 16  1
 16 17  2
 10 18  1
 18 19  2
 18 20  1
M  CHG  2  18   1  20  -1
M  END
> <Name>
Molecule5074

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5137

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
273.24084

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5077
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
M  END
> <Name>
Molecule5077

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5140

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
132.16252

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5083
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
M  END
> <Name>
Molecule5083

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5146

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
59.0672

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5084
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -2.1368   -3.4973    0.0000 F   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 N   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  6 15  1
 10 15  1
M  END
> <Name>
Molecule5084

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5147

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.20772

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5087
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  3
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    2.8509   -5.8560    0.0000 O   0  0  0
    5.1894   -6.0109    0.0000 N   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    6.4855   -9.7648    0.0000 C   0  0  0
    7.7846  -10.5149    0.0000 C   0  0  0
    9.0836   -9.7649    0.0000 C   0  0  0
    9.0836   -8.2649    0.0000 C   0  0  0
    7.7846   -7.5149    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  2 11  1
 11 12  2
 11 13  1
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
M  END
> <Name>
Molecule5087

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5150

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.3535

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5089
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  5  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule5089

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5152

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
151.16256

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5090
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
    6.1831   -2.9340    0.0000 C   0  0  0
    5.1469   -2.3288    0.0000 C   0  0  0
    5.1469   -0.8438    0.0000 C   0  0  0
    3.8307    0.0000    0.0000 C   0  0  0
    2.5144   -0.8438    0.0000 C   0  0  0
    1.3669    0.0675    0.0000 C   0  0  0
    1.6292    1.2385    0.0000 O   0  0  0
    0.0000   -0.2531    0.0000 N   0  0  0
   -1.1813    0.7931    0.0000 C   0  0  0
   -2.4638    0.0675    0.0000 C   0  0  0
   -2.2275   -1.3838    0.0000 C   0  0  0
   -0.7088   -1.6031    0.0000 C   0  0  3
    0.0000   -2.9532    0.0000 C   0  0  3
   -0.7402   -3.8977    0.0000 O   0  0  0
    1.3669   -3.2907    0.0000 N   0  0  0
    2.5144   -2.3288    0.0000 C   0  0  0
    3.8307   -3.0713    0.0000 C   0  0  0
    3.8307   -4.2713    0.0000 O   0  0  0
   -3.8170    0.7124    0.0000 C   0  0  0
   -5.0541   -0.1373    0.0000 C   0  0  0
   -6.4090    0.5083    0.0000 C   0  0  0
   -7.3981   -0.1711    0.0000 O   0  0  0
   -6.5031    1.7046    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  2
 10 11  1
 12 11  1
 12  8  1
 12 13  1
 13 14  1
 13 15  1
 15 16  1
  5 16  1
 16 17  2
  2 17  1
 17 18  1
 10 19  1
 19 20  2
 20 21  1
 21 22  2
 21 23  1
M  END
> <Name>
Molecule5090

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5153

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
315.32387

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5092
  MOLSOFT 08121118112D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.0575  -10.5399    0.0000 C   0  0  0
    5.9085  -10.5419    0.0000 S   0  0  0
    5.3362  -11.5382    0.0000 O   0  0  0
    6.4849  -11.5358    0.0000 O   0  0  0
    5.1882   -9.2987    0.0000 N   0  0  0
    5.9040   -8.0527    0.0000 C   0  0  0
    5.1858   -6.8091    0.0000 C   0  0  0
    5.9037   -5.5653    0.0000 C   0  0  0
    7.3399   -5.5651    0.0000 C   0  0  0
    8.0607   -4.3220    0.0000 N   0  0  0
    9.4976   -4.3239    0.0000 C   0  0  0
   10.2273   -3.0870    0.0000 C   0  0  0
    9.5207   -1.8368    0.0000 C   0  0  0
   10.2504   -0.5998    0.0000 C   0  0  0
   11.6867   -0.6132    0.0000 C   0  0  0
   12.3932   -1.8635    0.0000 C   0  0  0
   11.6635   -3.1004    0.0000 C   0  0  0
   12.3701   -4.3506    0.0000 N   0  0  0
   11.6405   -5.5699    0.0000 C   0  0  0
   12.3469   -6.8377    0.0000 C   0  0  0
   11.6172   -8.0746    0.0000 C   0  0  0
   10.1810   -8.0613    0.0000 C   0  0  0
    9.4744   -6.8109    0.0000 C   0  0  0
   10.2043   -5.5566    0.0000 C   0  0  0
    8.0580   -6.8088    0.0000 C   0  0  0
    7.3401   -8.0525    0.0000 C   0  0  0
   11.6333  -10.4836    0.0000 N   0  3  0
   12.3309   -9.2753    0.0000 N   0  0  0
   10.9357  -11.6920    0.0000 N   0  5  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 12 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 11 24  1
 19 24  1
  9 25  1
 25 26  2
  6 26  1
 21 28  1
 27 28  2
 27 29  2
 15 31  1
 30 31  2
 30 32  2
M  CHG  4  27   1  29  -1  30   1  32  -1
M  END
> <Name>
Molecule5092

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
1

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5155

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
445.4572

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
2

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5096
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    5.2024   -2.6932    0.0000 N   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 N   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
   -1.2990    0.7500    0.0000 C   0  0  3
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
    0.0031    3.0008    0.0000 C   0  0  0
    1.0432    3.5994    0.0000 O   0  0  0
   -1.0351    3.6026    0.0000 O   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    7.8007   -1.4864    0.0000 C   0  0  0
    9.0971   -0.7319    0.0000 C   0  0  0
    9.0919    0.7681    0.0000 C   0  0  0
    7.7903    1.5136    0.0000 C   0  0  0
    6.4939    0.7591    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  5  4  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  8 10  1
 10 11  1
 10 12  1
  5 12  1
 12 13  1
  7 14  1
 14 15  2
 14 16  1
  2 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
M  END
> <Name>
Molecule5096

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5159

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
312.27534

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5104
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
M  END
> <Name>
Molecule5104

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5167

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
109.12588

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5105
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 S   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  3  8  1
M  END
> <Name>
Molecule5105

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5168

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
132.18412

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5115
  MOLSOFT 08121118112D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9031    2.2508    0.0000 O   0  0  0
    5.2039    2.9994    0.0000 C   0  0  0
    5.2063    4.1994    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.7393    0.1503    0.0000 C   0  0  0
   11.6999    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  4  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 14 16  1
M  END
> <Name>
Molecule5115

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5178

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.35503

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5116
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -4.6688    3.5878    0.0000 C   0  0  0
   -3.6267    2.9927    0.0000 C   0  0  0
   -3.6187    1.4919    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  1
  7 11  1
 11 12  2
  4 12  1
M  END
> <Name>
Molecule5116

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5179

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.20107

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5122
  MOLSOFT 08121118112D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    5.2000   -1.2000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    7.7999    0.0000    0.0000 N   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
    9.0999    1.9500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 N   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.0393    0.5997    0.0000 Cl  0  0  0
   10.4030   -1.5008    0.0000 N   0  0  0
   11.4431   -2.0994    0.0000 O   0  0  0
    6.5030    2.2508    0.0000 C   0  0  0
    7.5431    2.8494    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
  5  7  1
  7  8  1
  7  9  1
  9 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  1
 14 15  1
 15 16  1
 13 17  1
 17 18  2
  9 19  1
 19 20  2
M  END
> <Name>
Molecule5122

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5185

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
313.69223

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5123
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -4.9360    1.3500    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 O   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    2.6015    2.7002    0.0000 O   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  1
 15 17  2
  9 17  1
 17 18  1
 18 19  2
 18 20  1
  6 20  1
 20 21  2
  2 21  1
M  END
> <Name>
Molecule5123

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5186

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
286.23629

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5124
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
M  END
> <Name>
Molecule5124

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5187

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
110.11064

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5128
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -4.6640    1.9910    0.0000 C   0  0  0
   -4.7022    0.7916    0.0000 O   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    1.7466    4.1537    0.0000 O   0  0  0
    0.4558    2.1879    0.0000 O   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
    3.0410   -2.3153    0.0000 N   0  3  0
    3.0274   -3.5152    0.0000 O   0  0  0
    4.0871   -1.7275    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 12 14  1
 14 15  1
  9 15  2
 15 16  1
  6 16  1
 16 17  2
  3 17  1
  8 18  1
 18 19  2
 18 20  1
M  CHG  2  18   1  20  -1
M  END
> <Name>
Molecule5128

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5191

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
271.22496

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5129
  MOLSOFT 08121118112D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.2604    4.6358    0.0000 C   0  0  0
    3.3007    4.0378    0.0000 C   0  0  0
    4.3386    4.6401    0.0000 O   0  0  0
    3.3032    2.5367    0.0000 C   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    0.8030   -0.3650    0.0000 C   0  0  0
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  3
   -5.2209   -2.4390    0.0000 O   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  3
   -5.2195    0.1967    0.0000 O   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3
   -1.6930    0.8167    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  3
    0.8068    3.7185    0.0000 O   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    2.0413    2.9885    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  7  6  1
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  2
 13 12  1
 13 14  1
 13 15  1
 15 16  1
 15 17  1
 18 17  1
 18 11  1
 18 19  1
 18 20  1
 20  8  1
 20 21  1
 22 21  1
 22 23  1
 22 24  1
 24  4  1
  7 24  1
 24 25  1
M  END
> <Name>
Molecule5129

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5192

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
344.44462

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5131
  MOLSOFT 08121118112D

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    0.2609    1.3502    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 S   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  3
    9.0999    0.7500    0.0000 N   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   10.3999   -1.2000    0.0000 O   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  3
   14.2999    1.9500    0.0000 N   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.6393    0.5997    0.0000 O   0  0  0
   15.5999   -1.2000    0.0000 O   0  0  0
    7.8030   -1.5008    0.0000 C   0  0  0
    6.7648   -2.1026    0.0000 O   0  0  0
    9.1038   -2.2494    0.0000 N   0  0  0
    9.1069   -3.7502    0.0000 C   0  0  0
   10.4078   -4.4988    0.0000 C   0  0  0
   10.4102   -5.6988    0.0000 O   0  0  0
   11.4459   -3.8970    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  1
 10  9  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  1
 16 15  1
 16 17  1
 16 18  1
 18 19  2
 18 20  1
 10 21  1
 21 22  2
 21 23  1
 23 24  1
 24 25  1
 25 26  2
 25 27  1
M  END
> <Name>
Molecule5131

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5194

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
406.45453

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5132
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  8 11  1
 11 12  2
 11 13  1
M  END
> <Name>
Molecule5132

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5195

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
179.17266

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5137
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
    4.9336   -3.1588    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  2  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 10 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
M  END
> <Name>
Molecule5137

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5200

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
269.2985

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5138
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 C   0  0  0
   -2.5951    3.0039    0.0000 C   0  0  0
   -3.6331    3.6060    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 O   0  0  0
   -2.5955   -2.7031    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  6 10  1
 10 11  1
 11 12  1
 10 13  2
  3 13  1
M  END
> <Name>
Molecule5138

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5201

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
178.22766

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5139
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 Cl  0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    2.6375    0.8603    0.0000 C   0  0  0
    2.8853    2.0344    0.0000 Br  0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 O   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  3  6  1
  6  7  1
  7  8  1
  2  8  1
  8  9  2
M  END
> <Name>
Molecule5139

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5202

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
211.44106

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5140
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    3.8911    1.5017    0.0000 N   0  3  0
    3.8894    2.7017    0.0000 O   0  0  0
    4.9314    0.9035    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
  9 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule5140

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5203

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.19466

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5146
  MOLSOFT 08121118112D

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  3  0
   -3.8969   -0.4545    0.0000 O   0  5  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -8.8378    3.5932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -6.4965    5.2441    0.0000 N   0  3  0
   -5.4564    5.8426    0.0000 O   0  0  0
   -7.5347    5.8458    0.0000 O   0  5  0
   -9.0967    0.7401    0.0000 N   0  3  0
   -9.0949   -0.4599    0.0000 O   0  0  0
  -10.1370    1.3382    0.0000 O   0  5  0
    2.5972    1.5031    0.0000 N   0  3  0
    2.5955    2.7031    0.0000 O   0  0  0
    3.6375    0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
  5 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  2
 14 20  1
 19 21  1
 21 22  2
 21 23  1
 16 24  1
 24 25  2
 24 26  1
  3 27  1
 27 28  2
 27 29  1
M  CHG  8   8   1  10  -1  12   1  13  -1  21   1  23  -1  24   1  26  -1
M  CHG  2  27   1  29  -1
M  END
> <Name>
Molecule5146

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5209

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
406.26399

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
4

> <triazene_Count>
0

$$$$
Molecule5149
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 C   0  0  0
    6.2391   -0.6002    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  6  8  1
  6  9  1
M  END
> <Name>
Molecule5149

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5212

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
132.20074

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5150
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.0627   -1.0431    0.0000 O   0  0  0
    3.4641   -0.0030    0.0000 N   0  0  0
    1.9598    0.0000    0.0000 N   0  0  0
    1.3858    1.3858    0.0000 C   0  0  0
    0.0000    1.9598    0.0000 C   0  0  0
   -1.3858    1.3858    0.0000 C   0  0  0
   -1.9598    0.0000    0.0000 C   0  0  0
   -1.3858   -1.3858    0.0000 C   0  0  0
    0.0000   -1.9598    0.0000 C   0  0  0
    1.3858   -1.3858    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
  3 10  1
M  END
> <Name>
Molecule5150

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5214

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
142.19886

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5155
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.8509   -5.8560    0.0000 O   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    4.9292   -5.8600    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.2387    0.8917    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 10 15  1
 15 16  2
  7 16  1
M  END
> <Name>
Molecule5155

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5219

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
241.71394

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5158
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.7896   -2.1497    0.0000 F   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 N   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 N   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 10 15  1
M  END
> <Name>
Molecule5158

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5222

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.19578

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5159
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -3.3560    1.3452    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
   -0.9991   -2.7132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -0.9991    2.7132    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  4  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
  6 10  1
 10 11  1
  2 11  2
 11 12  1
M  END
> <Name>
Molecule5159

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5223

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
179.24216

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5160
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987   -1.5004    0.0000 C   0  0  0
   -3.8991   -0.7525    0.0000 C   0  0  0
   -5.1969   -1.5046    0.0000 C   0  0  0
   -5.1945   -3.0046    0.0000 C   0  0  0
   -3.8943   -3.7525    0.0000 C   0  0  0
   -2.5964   -3.0004    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
M  END
> <Name>
Molecule5160

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5224

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
185.22184

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5161
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2876    2.9981    0.0000 S   0  0  0
   -0.2452    3.5926    0.0000 O   0  0  0
   -2.3234    3.6039    0.0000 O   0  0  0
   -1.2810    4.1981    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
 11 12  1
 12 13  2
 12 14  2
 12 15  1
M  END
> <Name>
Molecule5161

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5225

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
223.24836

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5165
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.3835    4.2546    0.0000 O   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
   -4.3418    1.9923    0.0000 N   0  3  0
   -5.5075    1.7075    0.0000 O   0  0  0
   -4.0059    3.1443    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 15 16  1
 11 16  1
 16 17  2
  4 17  1
  8 17  1
  5 18  1
 18 19  2
 18 20  1
M  CHG  2  18   1  20  -1
M  END
> <Name>
Molecule5165

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5229

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
263.24755

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5166
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  2  9  1
  9 10  1
M  END
> <Name>
Molecule5166

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5230

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.44642

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5169
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
   -2.6003   -1.4978    0.0000 N   0  3  0
   -3.6387   -0.8963    0.0000 O   0  0  0
   -2.6024   -2.6978    0.0000 O   0  5  0
   -0.0031    3.0008    0.0000 N   0  3  0
   -1.0432    3.5993    0.0000 O   0  0  0
    1.0351    3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  6  9  1
  9 10  2
  9 11  1
  4 12  1
 12 13  2
 12 14  1
M  CHG  4   9   1  11  -1  12   1  14  -1
M  END
> <Name>
Molecule5169

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5233

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.13294

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule5170
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  3
   -2.5973    1.5031    0.0000 N   0  0  0
   -2.5951    3.0039    0.0000 C   0  0  0
   -3.8916    3.7585    0.0000 C   0  0  0
   -3.8864    5.2585    0.0000 C   0  0  0
   -2.5847    6.0040    0.0000 C   0  0  0
   -1.2883    5.2495    0.0000 C   0  0  0
   -1.2935    3.7495    0.0000 C   0  0  0
   -2.5765    7.5048    0.0000 C   0  0  0
   -1.5343    8.0997    0.0000 O   0  0  0
   -3.6126    8.1102    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 10 13  1
 13 14  2
 13 15  1
  5 16  1
 16 17  1
 16 18  1
  2 18  1
 18 19  1
M  END
> <Name>
Molecule5170

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5234

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
269.2506

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5171
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -2.5021   -3.1725    0.0000 C   0  0  0
   -1.4639   -2.5707    0.0000 C   0  0  0
   -0.4238   -3.1692    0.0000 O   0  0  0
   -1.4500   -1.0600    0.0000 C   0  0  3
   -2.4970   -0.4736    0.0000 C   0  0  0
    0.0600   -1.0500    0.0000 O   0  0  0
   -0.7000    0.2300    0.0000 C   0  0  3
   -2.0200    1.0000    0.0000 C   0  0  0
   -3.0606    0.4023    0.0000 O   0  0  0
   -2.0200    2.5200    0.0000 C   0  0  0
   -0.7000    3.3000    0.0000 C   0  0  0
    0.6200    2.5200    0.0000 C   0  0  0
    1.9300    3.3100    0.0000 C   0  0  0
    3.2500    2.5400    0.0000 C   0  0  0
    3.2600    1.0100    0.0000 C   0  0  0
    1.9300    0.2500    0.0000 C   0  0  0
    0.6200    1.0100    0.0000 C   0  0  0
  1  2  1
  2  3  2
  4  2  1
  4  5  1
  4  6  1
  7  6  1
  4  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  7 17  1
 12 17  1
M  END
> <Name>
Molecule5171

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5235

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
228.24328

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5174
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.6387    0.8962    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  1
  7 10  1
 10 11  2
  3 11  1
 11 12  1
M  END
> <Name>
Molecule5174

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5238

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
168.19308

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5176
  MOLSOFT 08121118112D

 27 32  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.7248   -1.2135    0.0000 C   0  0  0
   -3.5592   -2.5175    0.0000 N   0  0  0
   -5.0592   -2.5177    0.0000 C   0  0  0
   -5.8092   -3.8165    0.0000 C   0  0  0
   -7.3092   -3.8167    0.0000 C   0  0  0
   -8.0594   -2.5178    0.0000 C   0  0  0
   -7.3096   -1.2186    0.0000 C   0  0  0
   -5.8094   -1.2188    0.0000 C   0  0  0
   -5.0972    0.1560    0.0000 C   0  0  0
   -5.7073    1.5264    0.0000 C   0  0  0
   -7.1991    1.6831    0.0000 C   0  0  0
   -7.8092    3.0535    0.0000 C   0  0  0
   -6.9275    4.2670    0.0000 C   0  0  0
   -5.4358    4.1102    0.0000 C   0  0  0
   -4.8257    2.7399    0.0000 C   0  0  0
   -3.3339    2.5831    0.0000 N   0  0  0
   -2.7248    1.2135    0.0000 C   0  0  0
   -3.6065    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 19 24  1
 24 25  2
 25 26  1
  7 26  1
 26 27  2
 10 27  1
 18 27  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule5176

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5240

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
349.34164

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5177
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -5.1933    2.7032    0.0000 C   0  0  0
   -5.1950    1.5032    0.0000 O   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -4.9360   -1.3500    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  1
 10 12  2
 12 13  1
 13 14  1
 13 15  2
  8 15  1
 15 16  1
 16 17  2
 16 18  1
  5 18  2
 18 19  1
 19 20  1
 19 21  2
  3 21  1
 21 22  1
M  END
> <Name>
Molecule5177

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5241

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
300.26287

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5178
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
M  END
> <Name>
Molecule5178

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5242

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
105.13718

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5179
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.3050    3.4400    0.0000 C   0  0  0
    4.1948    2.6347    0.0000 C   0  0  0
    5.3472    2.9693    0.0000 C   0  0  0
    5.1654    1.5080    0.0000 S   0  0  0
    4.4028    0.2427    0.0000 C   0  0  3
    4.0387   -1.2480    0.0000 C   0  0  3
    4.8152   -2.5250    0.0000 N   0  0  0
    4.0953   -3.8419    0.0000 C   0  0  0
    2.8956   -3.8695    0.0000 O   0  0  0
    4.8750   -5.1243    0.0000 C   0  0  0
    4.1551   -6.4412    0.0000 C   0  0  0
    4.9325   -7.7240    0.0000 C   0  0  0
    4.2103   -9.0387    0.0000 C   0  0  0
    2.7106   -9.0706    0.0000 C   0  0  0
    1.9332   -7.7878    0.0000 C   0  0  0
    2.6554   -6.4731    0.0000 C   0  0  0
    2.5654   -0.9014    0.0000 C   0  0  0
    1.5390   -1.5231    0.0000 O   0  0  0
    2.9467    0.5893    0.0000 N   0  0  0
    2.8254    2.0454    0.0000 C   0  0  3
    1.5357    2.8086    0.0000 C   0  0  0
    0.4897    2.2203    0.0000 O   0  0  0
    1.5488    4.0085    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
  6 17  1
 17 18  2
 17 19  1
  5 19  1
 20 19  1
 20  2  1
 20 21  1
 21 22  2
 21 23  1
M  END
> <Name>
Molecule5179

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5243

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
334.39012

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5182
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 S   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
M  END
> <Name>
Molecule5182

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5246

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
107.13159

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5183
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.8264   -2.1154    0.0000 O   0  0  0
    1.6332   -2.2426    0.0000 N   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 N   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  3  7  1
  7  8  2
M  END
> <Name>
Molecule5183

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5247

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
115.0907

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5185
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
M  END
> <Name>
Molecule5185

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5249

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
76.5248

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5190
  MOLSOFT 08121118112D

 19 23  0  0  0  0  0  0  0  0999 V2000
   -5.7023    2.3845    0.0000 C   0  0  0
   -4.5959    3.3973    0.0000 O   0  0  0
   -4.3335    1.9993    0.0000 C   0  0  3
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  1  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  4 17  1
 17 18  1
  7 18  1
 18 19  2
 10 19  1
 14 19  1
M  END
> <Name>
Molecule5190

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5254

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
244.28728

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5195
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -1.2143    2.5729    0.0000 C   0  0  0
   -0.2983    1.7977    0.0000 O   0  0  0
   -0.5600    0.3300    0.0000 C   0  0  3
   -2.0600    0.7600    0.0000 O   0  0  0
   -2.4800   -0.7000    0.0000 O   0  0  0
   -1.0000   -1.1200    0.0000 C   0  0  3
   -1.5116   -2.2055    0.0000 C   0  0  0
    0.2600   -1.9900    0.0000 O   0  0  0
    1.4800   -1.0500    0.0000 C   0  0  0
    3.0000   -1.3200    0.0000 C   0  0  0
    4.0100   -0.1400    0.0000 C   0  0  0
    3.4800    1.2900    0.0000 C   0  0  0
    1.9500    1.5700    0.0000 C   0  0  0
    0.9500    0.3800    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  6  5  1
  3  6  1
  6  7  1
  6  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  3 14  1
  9 14  1
M  END
> <Name>
Molecule5195

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5261

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.184

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5197
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 Si  0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    0.2609    1.3502    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
    3.9031    2.2508    0.0000 C   0  0  0
    4.9431    2.8494    0.0000 O   0  0  0
    2.8649    2.8526    0.0000 N   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  1
  7  8  2
  6  9  1
  9 10  2
  9 11  1
M  END
> <Name>
Molecule5197

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5263

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
175.26111

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5203
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.4057   -5.9280    0.0000 C   0  0  0
    1.8954   -4.8324    0.0000 N   0  0  0
    3.0890   -4.7091    0.0000 C   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.6281   -2.2462    0.0000 N   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 C   0  0  0
   -1.3040    3.5228    0.0000 C   0  0  0
   -1.3071    5.0236    0.0000 C   0  0  0
   -2.5206    5.8834    0.0000 O   0  0  0
   -2.0571    7.3100    0.0000 C   0  0  0
   -0.5571    7.3100    0.0000 C   0  0  0
   -0.0936    5.8834    0.0000 C   0  0  0
   -2.9353    8.5239    0.0000 N   0  3  0
   -2.4457    9.6194    0.0000 O   0  0  0
   -4.1289    8.4005    0.0000 O   0  5  0
   -1.2135    0.3943    0.0000 N   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 11 15  2
 13 16  1
 16 17  2
 16 18  1
  8 19  2
 19 20  1
  6 20  2
M  CHG  2  16   1  18  -1
M  END
> <Name>
Molecule5203

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5269

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
279.25202

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5206
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  2  7  1
  5  8  1
  8  9  2
M  END
> <Name>
Molecule5206

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5272

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
128.17228

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5207
  MOLSOFT 08121118112D

 28 30  0  0  0  0  0  0  0  0999 V2000
    3.6378   -0.9001    0.0000 C   0  0  0
    2.5988   -1.5004    0.0000 Si  0  0  0
    3.6383   -2.0999    0.0000 C   0  0  0
    2.5997   -3.0012    0.0000 C   0  0  0
    3.8995   -3.7516    0.0000 C   0  0  0
    3.9005   -5.2525    0.0000 C   0  0  0
    5.2002   -6.0029    0.0000 O   0  0  0
    5.2012   -7.5037    0.0000 C   0  0  0
    6.5009   -8.2541    0.0000 C   0  0  3
    7.1744   -9.5060    0.0000 C   0  0  0
    7.9217   -8.2054    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 Si  0  0  0
   -3.6378    0.9001    0.0000 C   0  0  0
   -3.6383    2.0999    0.0000 C   0  0  0
   -2.5998    3.0012    0.0000 C   0  0  0
   -3.8995    3.7516    0.0000 C   0  0  0
   -3.9005    5.2525    0.0000 C   0  0  0
   -5.2002    6.0029    0.0000 O   0  0  0
   -5.2012    7.5037    0.0000 C   0  0  0
   -6.5009    8.2541    0.0000 C   0  0  3
   -7.1744    9.5060    0.0000 C   0  0  0
   -7.9217    8.2054    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  9  8  1
  9 10  1
 10 11  1
  9 11  1
  2 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 15 18  1
 18 19  1
 18 20  1
 18 21  1
 21 22  1
 22 23  1
 23 24  1
 24 25  1
 26 25  1
 26 27  1
 27 28  1
 26 28  1
M  END
> <Name>
Molecule5207

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5273

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
422.70571

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
2

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5210
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  7  9  2
  2  9  1
M  END
> <Name>
Molecule5210

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5276

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
122.1644

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5212
  MOLSOFT 08121118112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.3393    0.1503    0.0000 O   0  0  0
   14.2999    1.9500    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
M  END
> <Name>
Molecule5212

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5278

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
201.30582

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5213
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
M  END
> <Name>
Molecule5213

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5279

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
79.52874

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5217
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.8509   -5.8560    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  3
    4.9292   -5.8600    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
M  END
> <Name>
Molecule5217

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5283

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
195.21512

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5219
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -5.2255    1.9956    0.0000 C   0  0  0
   -4.1130    1.5458    0.0000 C   0  0  3
   -2.7880   -0.4969    0.0000 C   0  0  0
   -1.2698    0.3036    0.0000 C   0  0  3
   -1.2698   -1.0765    0.0000 C   0  0  0
    0.0000   -1.7666    0.0000 C   0  0  0
    1.1042   -1.0765    0.0000 C   0  0  3
    1.1042    0.3036    0.0000 C   0  0  3
    0.9974    1.4989    0.0000 C   0  0  0
    2.2911    0.9937    0.0000 C   0  0  0
    3.4781    0.3036    0.0000 C   0  0  0
    3.4781   -1.0765    0.0000 C   0  0  0
    2.2911   -1.6838    0.0000 C   0  0  3
    1.7794   -2.7692    0.0000 C   0  0  0
    3.8707   -1.7523    0.0000 C   0  0  0
    4.4595   -0.7066    0.0000 O   0  0  0
    4.4823   -2.7848    0.0000 O   0  0  0
    0.0000    0.9937    0.0000 C   0  0  3
    0.0000    2.4015    0.0000 C   0  0  0
   -1.2698    3.0916    0.0000 C   0  0  0
   -2.5672    2.4015    0.0000 C   0  0  3
   -3.6223    2.9731    0.0000 O   0  0  0
   -2.5672    0.9937    0.0000 C   0  0  0
  2  1  1
  2  3  1
  4  3  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  8 10  1
 10 11  1
 11 12  1
 13 12  1
  7 13  1
 13 14  1
 13 15  1
 15 16  2
 15 17  1
  8 18  1
  4 18  1
 18 19  1
 19 20  1
 21 20  1
  2 21  1
 21 22  1
 21 23  1
  4 23  1
M  END
> <Name>
Molecule5219

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5285

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
320.46628

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
12

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5222
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -2.5610    9.4504    0.0000 O   0  5  0
   -2.5636    8.2504    0.0000 N   0  3  0
   -3.6043    7.6530    0.0000 O   0  0  0
   -1.2652    7.4976    0.0000 C   0  0  0
    0.0367    8.2425    0.0000 C   0  0  0
    1.3328    7.4874    0.0000 C   0  0  0
    1.3270    5.9874    0.0000 C   0  0  0
    0.0250    5.2424    0.0000 C   0  0  0
    0.0161    3.7416    0.0000 N   0  0  0
   -1.2876    2.9981    0.0000 S   0  0  0
   -2.3234    3.6039    0.0000 O   0  0  0
   -1.2810    4.1981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2711    5.9976    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  2
 10 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 13 22  1
 17 22  1
  8 23  2
  4 23  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule5222

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
1

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5288

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
329.33054

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5230
  MOLSOFT 08121118112D

 16 15  0  0  0  0  0  0  0  0999 V2000
    7.7999   -1.2000    0.0000 N   0  0  0
    7.7999    0.0000    0.0000 C   0  0  3
    6.5000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 S   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9391    1.3502    0.0000 F   0  0  0
    3.9000    1.9500    0.0000 F   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.5608   -0.6002    0.0000 F   0  0  0
    2.6000   -1.2000    0.0000 F   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 F   0  0  0
    1.3000    1.9500    0.0000 F   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 O   0  0  0
    9.0999    1.9500    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  5  7  1
  5  8  1
  8  9  1
  8 10  1
  8 11  1
 11 12  1
 11 13  1
  2 14  1
 14 15  2
 14 16  1
M  END
> <Name>
Molecule5230

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5297

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
271.18069

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5231
  MOLSOFT 08121118112D

 21 21  0  0  0  0  0  0  0  0999 V2000
    7.5213  -10.3678    0.0000 C   0  0  0
    6.4833   -9.7656    0.0000 O   0  0  0
    6.4855   -8.2648    0.0000 P   0  0  0
    7.5257   -7.6666    0.0000 O   0  0  0
    7.8102   -9.0302    0.0000 O   0  0  0
    8.8500   -8.4312    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 O   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    6.2297   -5.4127    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  3  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 10 12  1
 13 12  1
 13 14  1
 13 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
  8 21  1
M  END
> <Name>
Molecule5231

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5298

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
314.27082

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5240
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
   -5.4230   -3.6079    0.0000 C   0  0  0
   -5.4230   -2.1289    0.0000 C   0  0  0
   -4.1233   -1.3894    0.0000 C   0  0  0
   -2.8236   -2.1289    0.0000 C   0  0  0
   -2.8236   -3.6079    0.0000 C   0  0  0
   -4.1233   -4.3250    0.0000 C   0  0  0
   -1.5238   -4.3250    0.0000 N   0  0  0
   -0.2241   -3.6079    0.0000 C   0  0  0
   -0.2241   -2.1289    0.0000 C   0  0  0
    1.0756   -1.3670    0.0000 C   0  0  0
    1.0532    0.1345    0.0000 N   0  0  0
   -0.2465    0.9188    0.0000 C   0  0  0
   -0.2689    2.3978    0.0000 C   0  0  0
   -1.5911    3.1597    0.0000 C   0  0  0
   -2.9132    2.3754    0.0000 C   0  0  0
   -2.9132    0.9188    0.0000 C   0  0  0
   -1.5687    0.1345    0.0000 C   0  0  0
   -1.5238   -1.3894    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 12 17  1
 17 18  2
  4 18  1
  9 18  1
M  END
> <Name>
Molecule5240

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5307

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
230.264

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5242
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    6.9616   -2.2794    0.0000 C   0  0  0
    6.3513   -1.2462    0.0000 O   0  0  0
    4.8506   -1.2602    0.0000 C   0  0  0
    4.2606   -2.3052    0.0000 O   0  0  0
    4.0872    0.0320    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.3560   -1.3452    0.0000 O   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
 14 15  1
  6 15  2
M  END
> <Name>
Molecule5242

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5309

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
207.18605

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5246
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.7889    0.0269    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
  2 10  1
M  END
> <Name>
Molecule5246

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5313

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
133.15058

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5247
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.4530   -2.0330    0.0000 N   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  3
    2.1855   -2.6254    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    5.3028   -4.5970    0.0000 O   0  0  0
    3.3299   -5.2503    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  4 12  1
  7 12  1
  2 13  1
 13 14  2
 13 15  1
M  END
> <Name>
Molecule5247

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5314

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
204.22518

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5248
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    7.0187   -3.0645    0.0000 C   0  0  0
    7.6530   -1.9942    0.0000 C   0  0  0
    7.0429   -0.9100    0.0000 C   0  0  0
    6.4090   -1.9802    0.0000 C   0  0  0
    9.2088   -2.0109    0.0000 O   0  0  0
   10.0020   -0.6724    0.0000 C   0  0  0
    9.3920    0.4118    0.0000 O   0  0  0
   11.5579   -0.6891    0.0000 C   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  2
  6  8  1
  8 10  1
  9 10  2
  9 11  2
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule5248

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5315

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
157.17043

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5251
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -7.3397   -1.2150    0.0000 C   0  0  0
   -6.3023   -0.6119    0.0000 C   0  0  0
   -4.9998   -1.3577    0.0000 N   0  0  0
   -4.9980   -2.8585    0.0000 C   0  0  0
   -6.0362   -3.4604    0.0000 O   0  0  0
   -3.9579   -3.4569    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  3  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 10 18  1
 13 18  1
 11 19  2
  7 19  1
M  END
> <Name>
Molecule5251

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5318

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
251.32298

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5254
  MOLSOFT 08121118112D

 26 32  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  3
   -2.5981    3.0000    0.0000 C   0  0  3
   -2.6008    4.4953    0.0000 O   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  3
   -5.1962    3.0000    0.0000 C   0  0  0
   -6.2354    3.6000    0.0000 O   0  0  0
   -5.1962    1.5000    0.0000 C   0  0  0
   -6.4952    0.7500    0.0000 C   0  0  0
   -7.5344    1.3500    0.0000 O   0  0  0
   -6.4952   -0.7500    0.0000 C   0  0  0
   -5.1961   -1.5000    0.0000 C   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  3
   -2.5981   -3.0000    0.0000 C   0  0  3
   -2.5953   -4.4953    0.0000 O   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  3
    0.0000   -3.0000    0.0000 C   0  0  0
    1.0392   -3.6000    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  6  5  1
  6  7  1
  7  8  1
  9  8  1
  7  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
 16 17  1
 18 17  1
 18 19  1
 19 20  1
 21 20  1
 19 21  1
 21 22  1
 22 23  2
 22 24  1
  2 24  1
 24 25  2
  5 25  1
 18 25  1
 17 26  2
  6 26  1
 12 26  1
M  END
> <Name>
Molecule5254

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5321

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
348.30567

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
2

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5256
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.8509   -5.8560    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 S   0  0  0
    4.9292   -5.8600    0.0000 O   0  0  0
    3.8889   -6.4578    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 11 20  1
 20 21  2
  8 21  1
M  END
> <Name>
Molecule5256

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5323

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
306.37672

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5257
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -0.2414    2.0691    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.3479    2.0756    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  3
    0.0000   -1.9486    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  3
    1.2964    1.4973    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.8942   -1.4964    0.0000 C   0  0  0
    4.9326   -0.8949    0.0000 O   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  3
    1.2995   -2.9981    0.0000 C   0  0  0
    2.3396   -3.5967    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9  2  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 15 12  1
  7 15  1
 15 16  1
 16 17  2
M  END
> <Name>
Molecule5257

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5324

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
234.33398

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
2

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
6

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5259
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    3.6387   -0.8963    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
   -0.0031    3.0008    0.0000 N   0  0  0
   -1.3039    3.7494    0.0000 N   0  0  0
   -1.3070    5.2502    0.0000 C   0  0  0
   -2.6061    6.0003    0.0000 C   0  0  0
   -2.6061    7.5003    0.0000 C   0  0  0
   -1.3071    8.2503    0.0000 C   0  0  0
   -0.0080    7.5003    0.0000 C   0  0  0
   -0.0080    6.0003    0.0000 C   0  0  0
   -1.3040    9.7511    0.0000 N   0  3  0
   -0.2640   10.3497    0.0000 O   0  0  0
   -2.3422   10.3529    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
  6 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 16 19  1
 19 20  2
 19 21  1
M  CHG  2  19   1  21  -1
M  END
> <Name>
Molecule5259

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5326

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
287.22765

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5260
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -6.0802   -1.6113    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 N   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  3
    3.8574   -1.6113    0.0000 O   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  3
    1.4975   -3.0485    0.0000 O   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -1.0666   -3.0480    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 14 13  1
 14 15  1
 14 16  1
 16 17  1
 16 18  1
  7 18  1
 18 19  2
 19 20  1
 19 21  1
  5 21  1
 21 22  2
  2 22  1
M  END
> <Name>
Molecule5260

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5327

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
291.34377

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5262
  MOLSOFT 08121118112D

 21 21  0  0  0  0  0  0  0  0999 V2000
    6.2253   -8.1139    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    1.2956   -3.7547    0.0000 O   0  0  0
    1.2951   -5.2556    0.0000 C   0  0  0
    0.2561   -5.8559    0.0000 O   0  0  0
    2.3344   -5.8556    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
  6 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 16 19  1
 19 20  2
 19 21  1
M  CHG  2  19   1  21  -1
M  END
> <Name>
Molecule5262

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5329

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
296.27593

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5263
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 N   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  3
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 S   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    4.9292   -5.8600    0.0000 O   0  0  0
    2.8509   -5.8560    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  1
  8 10  2
 10 11  1
 10 12  1
 12 13  1
 12 14  2
  5 14  1
 14 15  1
  2 16  1
 16 17  2
 16 18  1
M  END
> <Name>
Molecule5263

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5330

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
369.47944

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5265
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0414    9.4425    0.0000 Cl  0  0  0
    0.0367    8.2425    0.0000 C   0  0  0
   -1.2652    7.4976    0.0000 C   0  0  0
   -1.2711    5.9976    0.0000 C   0  0  0
    0.0250    5.2424    0.0000 C   0  0  0
    0.0161    3.7416    0.0000 N   0  0  0
   -1.2876    2.9981    0.0000 S   0  0  0
   -2.3234    3.6039    0.0000 O   0  0  0
   -1.2810    4.1981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.3270    5.9874    0.0000 C   0  0  0
    2.3639    5.3834    0.0000 Cl  0  0  0
    1.3328    7.4874    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  7  9  2
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 10 19  1
 14 19  1
  5 20  1
 20 21  1
 20 22  2
  2 22  1
M  END
> <Name>
Molecule5265

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
1

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5332

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
353.2231

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5266
  MOLSOFT 08121118112D

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.7998    0.0000    0.0000 C   0  0  0
   22.0998    0.7500    0.0000 C   0  0  0
   22.0998    1.9500    0.0000 O   0  0  0
   23.3998    0.0000    0.0000 O   0  0  0
   24.6998    0.7500    0.0000 C   0  0  0
   25.9998    0.0000    0.0000 C   0  0  3
   25.9998   -1.2000    0.0000 O   0  0  0
   27.2998    0.7500    0.0000 C   0  0  0
   28.3392    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  2
 18 20  1
 20 21  1
 22 21  1
 22 23  1
 22 24  1
 24 25  1
M  END
> <Name>
Molecule5266

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5333

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
358.55578

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5269
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
M  END
> <Name>
Molecule5269

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5336

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
117.14634

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5271
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.3394    0.1503    0.0000 Cl  0  0  0
    1.3000    1.9500    0.0000 Cl  0  0  0
    1.3000   -0.4500    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
M  END
> <Name>
Molecule5271

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5338

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
153.8227

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
6

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5276
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.8282   -2.8633    0.0000 C   0  0  0
    3.4349   -1.8398    0.0000 O   0  0  0
    4.9228   -1.8558    0.0000 C   0  0  0
    5.6498   -3.1532    0.0000 N   0  0  0
    7.1368   -3.1722    0.0000 C   0  0  0
    7.7185   -4.2101    0.0000 O   0  0  0
    7.8968   -1.8939    0.0000 N   0  0  0
    9.3847   -1.9099    0.0000 C   0  0  0
   10.1434   -0.6298    0.0000 C   0  0  3
    9.5600    0.4070    0.0000 O   0  0  0
   11.6313   -0.6458    0.0000 C   0  0  0
    7.1698   -0.5966    0.0000 C   0  0  0
    5.6828   -0.5775    0.0000 C   0  0  0
    5.1011    0.4604    0.0000 C   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  9  8  1
  9 10  1
  9 11  1
  7 12  1
 12 13  2
  3 13  1
 13 14  1
 11 16  1
 15 16  2
 15 17  2
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule5276

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5343

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
239.23121

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5278
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    5.2035   -3.1687    0.0000 C   0  0  0
    4.0102   -3.2959    0.0000 C   0  0  0
    3.1255   -2.0835    0.0000 C   0  0  0
    1.6332   -2.2426    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 O   0  0  0
    3.5241   -4.3930    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  5  9  1
  9 10  2
  2 11  1
M  END
> <Name>
Molecule5278

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5345

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.23343

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5279
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 F   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2928    2.6973    0.0000 F   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
 11 12  1
M  END
> <Name>
Molecule5279

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5346

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
165.1395

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5283
  MOLSOFT 08121118112D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0376   -4.6428    0.0000 C   0  0  0
    1.2243   -4.8207    0.0000 C   0  0  0
    1.6633   -5.9376    0.0000 O   0  0  0
    2.1588   -3.6463    0.0000 O   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  3
    0.0800   -2.0200    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  3
   -1.9900   -0.3700    0.0000 C   0  0  3
   -1.5465   -1.4850    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
   -3.3464    2.1757    0.0000 C   0  0  0
   -5.3015    1.3924    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  3
   -1.6100    2.2500    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  3
    1.2266    1.5048    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  3
    2.9600    1.5900    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    6.5609   -0.1686    0.0000 C   0  0  0
    7.2742    0.7963    0.0000 O   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  3
    4.6741   -2.6399    0.0000 C   0  0  0
    5.8626   -2.8059    0.0000 O   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  3
    3.0163   -2.1439    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  5  4  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  8 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 13 15  1
 16 13  1
  8 16  1
 16 17  1
 17 18  1
 19 18  1
  7 19  1
 19 20  1
 19 21  1
 21 22  1
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 27 24  1
 27 28  1
 28 29  2
 27 30  1
  5 30  1
 21 30  1
 30 31  1
M  END
> <Name>
Molecule5283

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5350

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
428.60409

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
2

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
18

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5286
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    3.6321    1.3486    0.0000 F   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
  2 12  1
  6 12  1
M  END
> <Name>
Molecule5286

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5353

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
162.16368

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5290
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    1.4116   -4.5853    0.0000 O   0  0  0
    2.1588   -3.6463    0.0000 N   0  0  0
    1.6100   -2.2500    0.0000 C   0  0  0
    0.0800   -2.0200    0.0000 C   0  0  0
   -0.4500   -0.5900    0.0000 C   0  0  0
   -1.9900   -0.3700    0.0000 C   0  0  0
   -2.9600   -1.5900    0.0000 C   0  0  0
   -4.4900   -1.3800    0.0000 C   0  0  0
   -5.0700    0.0300    0.0000 C   0  0  0
   -4.1100    1.2500    0.0000 C   0  0  0
   -2.5700    1.0300    0.0000 C   0  0  0
   -1.6100    2.2500    0.0000 C   0  0  0
    0.0000    2.0200    0.0000 C   0  0  0
    0.4500    0.5900    0.0000 C   0  0  0
    1.9900    0.3700    0.0000 C   0  0  0
    2.9600    1.5900    0.0000 C   0  0  0
    4.4900    1.3800    0.0000 C   0  0  0
    5.0700    0.0000    0.0000 C   0  0  0
    4.1100   -1.2500    0.0000 C   0  0  0
    2.5700   -1.0300    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  6 11  1
 11 12  2
 12 13  1
 13 14  2
  5 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  3 20  1
 15 20  1
M  END
> <Name>
Molecule5290

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5357

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
257.28604

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5292
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.3010   -5.7819    0.0000 C   0  0  0
    4.3146   -4.5820    0.0000 N   0  0  0
    3.0239   -3.8160    0.0000 C   0  0  0
    1.9778   -4.4039    0.0000 O   0  0  0
    3.0410   -2.3153    0.0000 O   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  6 19  1
 14 19  1
M  END
> <Name>
Molecule5292

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5359

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
251.27992

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5295
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988    1.5004    0.0000 S   0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0
   -2.5986    0.3004    0.0000 O   0  0  0
   -2.5998    3.0012    0.0000 C   0  0  0
   -3.8993    3.7504    0.0000 C   0  0  0
   -3.9002    5.2504    0.0000 C   0  0  0
   -2.6017    6.0012    0.0000 C   0  0  0
   -2.6024    7.2012    0.0000 Cl  0  0  0
   -1.3022    5.2521    0.0000 C   0  0  0
   -1.3012    3.7521    0.0000 C   0  0  0
   -0.2616    3.1527    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  2
  2  9  1
  7 10  1
 10 11  2
 10 12  2
 10 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 16 18  1
 18 19  2
 13 19  1
 19 20  1
M  END
> <Name>
Molecule5295

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5362

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
374.02736

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5300
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
   -0.9749    2.6858    0.0000 O   0  0  0
   -1.7832    1.7988    0.0000 C   0  0  0
   -3.2691    1.9709    0.0000 C   0  0  0
   -3.8948    0.6257    0.0000 C   0  0  0
   -2.7999   -0.3598    0.0000 C   0  0  0
   -2.7999   -1.8770    0.0000 C   0  0  0
   -1.4860   -2.6434    0.0000 C   0  0  0
   -0.1877   -1.8770    0.0000 C   0  0  0
    1.0949   -2.6434    0.0000 C   0  0  0
    2.4088   -1.8770    0.0000 C   0  0  0
    2.4088   -0.3598    0.0000 C   0  0  0
    3.7071    0.3910    0.0000 C   0  0  0
    3.7071    1.8770    0.0000 C   0  0  0
    2.3775    2.6434    0.0000 C   0  0  0
    1.0949    1.8770    0.0000 C   0  0  0
    1.0949    0.3910    0.0000 C   0  0  0
   -0.1877   -0.3598    0.0000 C   0  0  0
   -1.4860    0.3910    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
  8 17  1
 17 18  2
  2 18  1
  5 18  1
M  END
> <Name>
Molecule5300

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5367

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
232.27657

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5302
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    5.2030   -1.5008    0.0000 N   0  3  0
    6.2431   -2.0994    0.0000 O   0  0  0
    4.1649   -2.1026    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  4  6  1
  6  7  1
  7  8  2
  6  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule5302

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5369

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
161.11938

> <N_nitro_Count>
1

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5308
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -4.0238   -1.0365    0.0000 O   0  0  0
   -4.9055   -2.2500    0.0000 C   0  0  3
   -5.7540   -1.4015    0.0000 C   0  0  0
   -6.0979   -3.1164    0.0000 O   0  0  0
   -5.2162   -4.3299    0.0000 O   0  0  0
   -4.0238   -3.4636    0.0000 C   0  0  3
   -3.4789   -4.5327    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  8  9  1
 10  9  1
 10 11  1
 10 12  1
 12 13  1
 14 13  1
 10 14  1
 14 15  1
 14 16  1
  8 16  1
 16 17  2
 17 18  1
 18 19  2
  2 19  1
  7 19  1
M  END
> <Name>
Molecule5308

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5375

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
260.24207

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5311
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 Br  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 C   0  0  0
    6.2391   -0.6002    0.0000 C   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  7  9  1
  7 10  1
M  END
> <Name>
Molecule5311

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5378

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
208.09615

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5313
  MOLSOFT 08121118112D

 25 29  0  0  0  0  0  0  0  0999 V2000
    6.0411   -0.1739    0.0000 O   0  0  0
    5.0100    0.4400    0.0000 C   0  0  0
    5.0100    1.9500    0.0000 C   0  0  0
    3.7200    2.7000    0.0000 C   0  0  0
    2.4200    1.9500    0.0000 C   0  0  0
    2.4600    0.4200    0.0000 C   0  0  0
    3.7000   -0.2700    0.0000 C   0  0  0
    3.7000   -1.6800    0.0000 C   0  0  0
    2.4600   -2.3800    0.0000 C   0  0  0
    1.2300   -1.6800    0.0000 C   0  0  0
    0.0000   -2.3800    0.0000 N   0  0  0
   -1.2300   -1.6800    0.0000 C   0  0  0
   -2.4600   -2.3800    0.0000 C   0  0  0
   -3.7000   -1.6800    0.0000 C   0  0  0
   -3.7000   -0.2700    0.0000 C   0  0  0
   -5.0400    0.4600    0.0000 C   0  0  0
   -5.0100    1.9700    0.0000 C   0  0  0
   -3.7200    2.7000    0.0000 C   0  0  0
   -2.4200    1.9300    0.0000 C   0  0  0
   -2.4600    0.4200    0.0000 C   0  0  0
   -1.2300   -0.2700    0.0000 C   0  0  0
    1.2300   -0.2700    0.0000 C   0  0  0
   -4.9972   -2.4363    0.0000 N   0  3  0
   -4.9929   -3.6363    0.0000 O   0  0  0
   -6.0387   -1.8404    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 15 20  1
 20 21  2
 12 21  1
 21 22  1
  6 22  1
 10 22  2
 14 23  1
 23 24  2
 23 25  1
M  CHG  2  23   1  25  -1
M  END
> <Name>
Molecule5313

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5380

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
328.32087

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5315
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
    3.3979    1.8530    0.0000 O   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  2 19  1
 18 20  1
  4 20  1
 20 21  2
  7 21  1
 15 21  1
M  END
> <Name>
Molecule5315

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5382

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
268.30867

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5316
  MOLSOFT 08121118112D

 23 28  0  0  0  0  0  0  0  0999 V2000
   -0.9235   -3.5099    0.0000 O   0  0  0
   -0.9400   -2.3100    0.0000 C   0  0  0
    0.3100   -1.5700    0.0000 C   0  0  0
    2.8700   -1.5700    0.0000 C   0  0  0
    4.1300   -2.3100    0.0000 C   0  0  0
    5.3800   -1.6100    0.0000 C   0  0  0
    5.4100    0.0000    0.0000 C   0  0  0
    4.0900    0.6500    0.0000 C   0  0  0
    2.8700   -0.1400    0.0000 C   0  0  0
    1.5200    0.6100    0.0000 C   0  0  0
    1.5200    2.0800    0.0000 C   0  0  0
    0.2700    2.7900    0.0000 C   0  0  0
   -0.9900    2.0400    0.0000 C   0  0  0
   -2.2400    2.7900    0.0000 C   0  0  0
   -3.5500    2.0400    0.0000 C   0  0  0
   -3.5500    0.5600    0.0000 C   0  0  0
   -4.7600   -0.1400    0.0000 C   0  0  0
   -4.7600   -1.6500    0.0000 C   0  0  0
   -3.5000   -2.3100    0.0000 C   0  0  0
   -2.2000   -1.6100    0.0000 C   0  0  0
   -2.2400   -0.1400    0.0000 C   0  0  0
   -0.9900    0.6100    0.0000 C   0  0  0
    0.3100   -0.1000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
  2 20  1
 20 21  2
 16 21  1
 21 22  1
 13 22  1
 22 23  2
  3 23  1
 10 23  1
M  END
> <Name>
Molecule5316

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5383

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
292.33007

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5317
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    6.0207    1.3637    0.0000 N   0  0  0
    4.8208    1.3475    0.0000 N   0  0  0
    4.0872    0.0382    0.0000 C   0  0  0
    4.7008   -0.9930    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.0907   -2.3426    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
  5 13  2
 13 14  1
M  END
> <Name>
Molecule5317

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5384

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
190.2019

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5318
  MOLSOFT 08121118112D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.9041   -8.5433    0.0000 C   0  0  0
    3.8726   -7.9301    0.0000 C   0  0  0
    3.8908   -6.4294    0.0000 N   0  0  0
    5.1982   -5.6925    0.0000 C   0  0  0
    5.2114   -4.4926    0.0000 C   0  0  0
    2.6007   -5.6625    0.0000 C   0  0  0
    2.6189   -4.1618    0.0000 C   0  0  0
    1.3288   -3.3948    0.0000 N   0  0  0
    1.3467   -1.8939    0.0000 C   0  0  0
    2.6093   -1.1574    0.0000 C   0  0  0
    2.6093    0.2736    0.0000 C   0  0  0
    1.3467    0.9890    0.0000 C   0  0  0
    1.3467    2.4620    0.0000 N   0  0  0
   -1.1153    2.4620    0.0000 C   0  0  0
   -1.1153    0.9890    0.0000 N   0  0  0
   -2.3568    0.2736    0.0000 C   0  0  0
   -3.6404    0.9890    0.0000 C   0  0  0
   -4.9030    0.2736    0.0000 C   0  0  0
   -4.9030   -1.1574    0.0000 C   0  0  0
   -5.9436   -1.7550    0.0000 O   0  0  0
   -3.6404   -1.8939    0.0000 C   0  0  0
   -2.3568   -1.1574    0.0000 C   0  0  0
   -1.1153   -1.8939    0.0000 C   0  0  0
   -1.1153   -3.0939    0.0000 O   0  0  0
    0.1263   -1.1574    0.0000 C   0  0  0
    0.1263    0.2736    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 19 21  1
 21 22  2
 16 22  1
 22 23  1
 23 24  2
 23 25  1
  9 25  1
 25 26  2
 12 26  1
 15 26  1
M  END
> <Name>
Molecule5318

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5385

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
350.41427

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5319
  MOLSOFT 08121118112D

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 Si  0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    0.2609    1.3502    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 Si  0  0  0
    3.9000    1.9500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 Si  0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
    7.5391    1.3502    0.0000 C   0  0  0
    6.5000    1.9500    0.0000 C   0  0  0
    2.5761    1.5169    0.0000 O   0  0  0
    2.5773    3.0177    0.0000 Si  0  0  0
    1.5389    3.6192    0.0000 C   0  0  0
    2.5788    4.2177    0.0000 C   0  0  0
    3.6172    3.6165    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  1
  6  8  1
  8  9  1
  9 10  1
  9 11  1
  9 12  1
  6 13  1
 13 14  1
 14 15  1
 14 16  1
 14 17  1
M  END
> <Name>
Molecule5319

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5386

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
310.68539

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5320
  MOLSOFT 08121118112D

 32 33  0  0  0  0  0  0  0  0999 V2000
    4.9395   -1.3433    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    2.6060   -2.9986    0.0000 C   0  0  0
    3.6472   -3.5953    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0031    3.0008    0.0000 N   0  0  0
    1.3039    3.7494    0.0000 C   0  0  0
    1.3063    4.9494    0.0000 O   0  0  0
    2.3421    3.1476    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 O   0  0  0
   -1.0432   -3.5994    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -6.4994   -0.4568    0.0000 Br  0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -3.9023    3.7464    0.0000 N   0  3  0
   -3.9041    4.9464    0.0000 O   0  0  0
   -2.8620    3.1483    0.0000 O   0  5  0
   -9.0967    3.7462    0.0000 N   0  3  0
   -9.0951    4.9462    0.0000 O   0  0  0
  -10.1370    3.1480    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
  8 13  2
 13 14  1
 14 15  2
  6 15  1
 15 16  1
 16 17  1
 13 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 21 23  1
 23 24  2
 24 25  1
 25 26  2
 20 26  1
 26 27  1
 27 28  2
 27 29  1
 24 30  1
 30 31  2
 30 32  1
M  CHG  4  27   1  29  -1  30   1  32  -1
M  END
> <Name>
Molecule5320

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5387

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
509.31063

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule5328
  MOLSOFT 08121118112D

  6  6  0  0  0  0  0  0  0  0999 V2000
   -2.0442   -2.3753    0.0000 C   0  0  0
   -2.0420   -1.1753    0.0000 C   0  0  0
   -3.0804   -0.5737    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
  1  2  1
  2  3  2
  4  2  1
  4  5  1
  5  6  1
  4  6  1
M  END
> <Name>
Molecule5328

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5395

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
84.11642

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5330
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
   -1.0522   -2.5575    0.0000 O   0  0  0
   -1.0683   -1.3576    0.0000 C   0  0  0
   -2.2924   -0.4674    0.0000 C   0  0  0
   -3.7613   -0.8235    0.0000 C   0  0  0
   -4.8073    0.2671    0.0000 C   0  0  0
   -4.3400    1.7360    0.0000 C   0  0  0
   -2.8710    2.0476    0.0000 C   0  0  0
   -1.8473    0.9348    0.0000 C   0  0  0
   -0.3338    0.9348    0.0000 C   0  0  0
    0.6232    2.0476    0.0000 C   0  0  0
    2.0921    1.7360    0.0000 C   0  0  0
    2.5595    0.2893    0.0000 C   0  0  0
    4.0729    0.0000    0.0000 C   0  0  0
    4.5403   -1.4244    0.0000 C   0  0  0
    3.5610   -2.5149    0.0000 C   0  0  0
    2.0921   -2.2256    0.0000 C   0  0  0
    1.5802   -0.7790    0.0000 C   0  0  0
    0.0890   -0.4674    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 12 17  1
 17 18  2
  2 18  1
  9 18  1
M  END
> <Name>
Molecule5330

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5397

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
230.2607

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5336
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -2.0337    3.6184    0.0000 C   0  0  0
   -0.9971    3.0138    0.0000 N   0  0  0
    0.0446    3.6095    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  4 12  2
  8 12  1
M  END
> <Name>
Molecule5336

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5403

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
163.17985

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5343
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 O   0  0  0
   14.0393    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
M  END
> <Name>
Molecule5343

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5410

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
178.22612

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5344
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    3.9000    1.9500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 S   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  2
  5  3  1
  5  6  1
  5  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
M  END
> <Name>
Molecule5344

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5412

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.68298

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5347
  MOLSOFT 08121118112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 P   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 Cl  0  0  0
    3.8760   -0.7669    0.0000 O   0  0  0
    3.8773   -2.2677    0.0000 C   0  0  0
    2.5786   -3.0200    0.0000 C   0  0  0
    2.5796   -4.2200    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  1
  9 10  1
  5 11  1
 11 12  1
 12 13  1
 13 14  1
M  END
> <Name>
Molecule5347

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5415

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
285.48984

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5352
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.3272    3.6028    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.9122   -1.4966    0.0000 C   0  0  0
   -4.9506   -0.8952    0.0000 O   0  0  0
   -3.9141   -2.6966    0.0000 O   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    3.6321    1.3486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  6  8  1
  5  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
  3 17  1
 11 17  1
M  END
> <Name>
Molecule5352

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5420

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
232.23528

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5355
  MOLSOFT 08121118112D

 20 24  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  3
   -3.8917   -2.2500    0.0000 N   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  3
   -1.2990   -3.7500    0.0000 C   0  0  0
   -1.2990   -5.2500    0.0000 C   0  0  0
    0.0000   -6.0000    0.0000 C   0  0  0
    0.0000   -7.5000    0.0000 C   0  0  0
    1.2991   -8.2500    0.0000 C   0  0  0
    2.5981   -7.5000    0.0000 C   0  0  0
    2.5981   -6.0000    0.0000 C   0  0  0
    1.2991   -5.2500    0.0000 C   0  0  0
    1.2991   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  7  6  1
  7  8  1
  9  8  1
  7  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  2
 10 19  1
 19 20  1
  2 20  1
  6 20  2
M  END
> <Name>
Molecule5355

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5423

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
257.3291

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
1

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5359
  MOLSOFT 08121118112D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.7390    2.9810    0.0000 N   0  0  0
   -4.2067    3.2905    0.0000 C   0  0  0
   -4.8193    4.6606    0.0000 C   0  0  0
   -4.0353    5.9336    0.0000 C   0  0  0
   -4.7489    7.2530    0.0000 C   0  0  0
   -6.2483    7.2947    0.0000 C   0  0  0
   -6.9650    8.6133    0.0000 O   0  0  0
   -8.1646    8.6450    0.0000 C   0  0  0
   -7.0341    6.0170    0.0000 C   0  0  0
   -6.3205    4.6976    0.0000 C   0  0  0
   -4.9546    1.9903    0.0000 C   0  0  0
   -3.9492    0.8772    0.0000 N   0  0  0
   -6.4469    1.8311    0.0000 C   0  0  0
   -7.4153    2.9701    0.0000 C   0  0  0
   -8.8906    2.6991    0.0000 C   0  0  0
   -9.3937    1.2860    0.0000 C   0  0  0
  -10.8692    1.0118    0.0000 O   0  0  0
  -11.2700   -0.1192    0.0000 C   0  0  0
   -8.4213    0.1438    0.0000 C   0  0  0
   -6.9460    0.4147    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 15 18  1
 18 19  2
 12 19  1
 11 20  2
 20 21  1
  9 21  1
 20 22  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 26 27  1
 25 28  1
 28 29  2
 22 29  1
M  END
> <Name>
Molecule5359

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5427

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
386.44308

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5361
  MOLSOFT 08121118112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   10.3999   -1.2000    0.0000 O   0  0  0
   11.6999    0.7500    0.0000 O   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.3393    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  1
 13 14  2
M  END
> <Name>
Molecule5361

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5429

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.30188

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5362
  MOLSOFT 08121118112D

 31 34  0  0  0  0  0  0  0  0999 V2000
   -4.6549    0.8867    0.0000 O   0  5  0
   -3.6187    1.4919    0.0000 N   0  3  0
   -3.6251    2.6919    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.1812    2.6271    0.0000 N   0  0  0
    3.6500    2.9355    0.0000 C   0  0  0
    4.4505    2.0415    0.0000 O   0  0  0
    4.1182    4.3614    0.0000 C   0  0  0
    5.5858    4.6718    0.0000 C   0  0  0
    6.0509    6.0979    0.0000 C   0  0  0
    5.0484    7.2137    0.0000 C   0  0  0
    3.5808    6.9034    0.0000 C   0  0  0
    2.7788    7.7961    0.0000 Cl  0  0  0
    3.1158    5.4773    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    1.3877   -3.5218    0.0000 O   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.1295   -4.3524    0.0000 C   0  0  0
    5.5991   -4.6533    0.0000 C   0  0  0
    6.5944   -3.5310    0.0000 C   0  0  0
    6.1201   -2.1080    0.0000 C   0  0  0
    6.9164   -1.2102    0.0000 Cl  0  0  0
    4.6506   -1.8071    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  1
 18 20  2
 14 20  1
 10 21  1
  7 21  1
 21 22  2
  4 22  1
  8 23  1
 23 24  2
 23 25  1
 25 26  2
 26 27  1
 27 28  2
 28 29  1
 29 30  1
 29 31  2
 25 31  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule5362

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5430

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
472.30074

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5364
  MOLSOFT 08121118112D

 20 24  0  0  0  0  0  0  0  0999 V2000
    3.5871   -1.5034    0.0000 Cl  0  0  0
    2.4133   -1.7530    0.0000 C   0  0  3
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.4513   -2.0201    0.0000 C   0  0  0
   -2.1396   -3.4874    0.0000 C   0  0  0
   -0.5701   -4.1788    0.0000 C   0  0  0
    0.0400   -5.5491    0.0000 C   0  0  0
   -0.8417   -6.7626    0.0000 C   0  0  0
   -0.2315   -8.1329    0.0000 C   0  0  0
    1.2602   -8.2897    0.0000 C   0  0  0
    2.1419   -7.0762    0.0000 C   0  0  0
    1.5318   -5.7059    0.0000 C   0  0  0
    2.4135   -4.4923    0.0000 C   0  0  0
    1.8032   -3.1233    0.0000 C   0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
 17 18  2
  2 18  1
 18 19  1
 10 19  1
 19 20  2
  3 20  1
  7 20  1
M  END
> <Name>
Molecule5364

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5432

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
274.74363

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5370
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -3.9072    2.7019    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2907   -2.9981    0.0000 N   0  3  0
   -2.3272   -3.6028    0.0000 O   0  0  0
   -0.2489   -3.5938    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  6 11  1
 11 12  2
  3 12  1
  5 13  1
 13 14  2
 13 15  1
M  CHG  2  13   1  15  -1
M  END
> <Name>
Molecule5370

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5438

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
204.18212

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5371
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.5831   -5.8459    0.0000 C   0  0  0
    5.7764   -5.7201    0.0000 C   0  0  0
    6.3873   -4.3492    0.0000 C   0  0  3
    5.5026   -3.1368    0.0000 C   0  0  0
    4.0102   -3.2959    0.0000 C   0  0  0
    3.1255   -2.0835    0.0000 O   0  0  0
    1.6332   -2.2426    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 N   0  0  0
   -2.3548    0.7651    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  3
   -1.6281   -2.2462    0.0000 C   0  0  0
   -1.0157   -3.6164    0.0000 N   0  0  0
   -1.7190   -4.5887    0.0000 O   0  0  0
    7.8797   -4.1902    0.0000 N   0  3  0
    8.5870   -5.1595    0.0000 O   0  0  0
    8.3658   -3.0931    0.0000 O   0  5  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 13 11  1
 13  8  1
 13 14  1
 14 15  2
 15 16  1
  3 17  1
 17 18  2
 17 19  1
M  CHG  2  17   1  19  -1
M  END
> <Name>
Molecule5371

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5439

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
272.30089

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5374
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Br  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
M  END
> <Name>
Molecule5374

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5442

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
191.45296

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5378
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Br  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  3
   -4.5654   -0.5102    0.0000 O   0  0  0
   -5.3200    0.7861    0.0000 C   0  0  3
   -6.6102    1.5527    0.0000 C   0  0  0
   -7.1373    2.9349    0.0000 C   0  0  0
   -8.6180    3.1745    0.0000 C   0  0  0
   -9.5659    2.0119    0.0000 C   0  0  0
   -9.0330    0.6098    0.0000 C   0  0  0
   -7.5522    0.3702    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
 10  8  1
 10 11  1
 12 11  1
 10 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
M  END
> <Name>
Molecule5378

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5447

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
303.15064

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5382
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.3021    8.1016    0.0000 C   0  0  0
   -1.2652    7.4976    0.0000 C   0  0  0
    0.0367    8.2425    0.0000 C   0  0  0
    1.3328    7.4874    0.0000 C   0  0  0
    1.3270    5.9874    0.0000 C   0  0  0
    0.0250    5.2424    0.0000 C   0  0  0
    0.0161    3.7416    0.0000 N   0  0  0
   -1.2876    2.9981    0.0000 S   0  0  0
   -2.3234    3.6039    0.0000 O   0  0  0
   -1.2810    4.1981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2711    5.9976    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  2
  8 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 11 20  1
 15 20  1
  6 21  2
  2 21  1
M  END
> <Name>
Molecule5382

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
1

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5451

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
298.35956

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5383
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.5002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  1 14  1
  9 14  1
M  END
> <Name>
Molecule5383

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5452

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
184.19072

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5388
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -6.0802   -1.6113    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 N   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -1.0604   -3.3481    0.0000 C   0  0  0
   -2.0831   -3.9758    0.0000 O   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  7 16  1
 11 16  1
  8 17  2
 17 18  1
 18 19  1
 17 20  1
  5 20  1
 20 21  2
  2 21  1
M  END
> <Name>
Molecule5388

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5457

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
273.3285

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5394
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.5190    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    5.0356   -1.3582    0.0000 N   0  3  0
    5.0337   -2.5582    0.0000 O   0  0  0
    6.0760   -0.7603    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  2 14  1
  9 14  1
 12 15  1
 15 16  2
 15 17  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule5394

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5463

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.2307

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5398
  MOLSOFT 08121118112D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    5.1972   -1.5121    0.0000 C   0  0  0
    6.2387   -0.9161    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 N   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -9.0967    3.7462    0.0000 N   0  0  0
   -9.0947    5.2471    0.0000 C   0  0  0
  -10.3929    6.0001    0.0000 C   0  0  0
  -10.3912    7.2001    0.0000 O   0  0  0
  -10.3993    3.0007    0.0000 C   0  0  0
  -11.6967    3.7552    0.0000 C   0  0  0
  -12.7382    3.1591    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  4  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 11 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
 19 22  1
 22 23  1
 23 24  1
 24 25  1
 22 26  1
 26 27  1
 27 28  1
M  END
> <Name>
Molecule5398

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
2

> <ArN_CH2_2min_Count>
2

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5467

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
389.44877

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5400
  MOLSOFT 08121118112D

 17 20  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0031    3.0008    0.0000 O   0  0  0
    1.0432    3.5994    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.7248    1.2135    0.0000 C   0  0  3
   -3.6065    0.0000    0.0000 C   0  0  3
   -5.0313    0.4623    0.0000 O   0  0  0
   -5.0314    1.9623    0.0000 C   0  0  3
   -4.7174    3.4231    0.0000 O   0  0  0
   -3.6048    2.4258    0.0000 C   0  0  3
   -2.7248   -1.2135    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  5  8  2
  9  8  1
  9 10  1
 10 11  1
 12 11  1
 12 13  1
 14 13  1
  9 14  1
 12 14  1
 10 15  1
 15 16  1
  8 16  1
 16 17  2
  3 17  1
M  END
> <Name>
Molecule5400

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5469

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
236.22067

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5401
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 Cl  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 N   0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
M  END
> <Name>
Molecule5401

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5470

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
165.57976

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5402
  MOLSOFT 08121118112D

 28 28  0  0  0  0  0  0  0  0999 V2000
   12.7394   -1.3297    0.0000 C   0  0  0
   11.6990   -0.7319    0.0000 C   0  0  0
   11.6969    0.4681    0.0000 C   0  0  0
   10.4003   -1.4841    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  0
   -2.6109   -7.4996    0.0000 C   0  0  0
   -3.9117   -8.2482    0.0000 C   0  0  0
   -3.9148   -9.7490    0.0000 C   0  0  0
   -5.2156  -10.4976    0.0000 C   0  0  0
   -5.2181  -11.6976    0.0000 C   0  0  0
   -6.2538   -9.8957    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 18 19  2
 18 20  1
 20 21  1
 21 22  1
 22 23  1
 23 24  1
 24 25  1
 25 26  1
 26 27  1
 26 28  1
M  END
> <Name>
Molecule5402

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5471

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
390.55611

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5405
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -6.3966    2.2806    0.0000 O   0  0  0
   -6.3552    1.0813    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -1.0542   -3.3479    0.0000 C   0  0  0
    0.0024   -3.9168    0.0000 O   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 N   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  7 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 18 19  1
 10 19  1
 19 20  2
 20 21  1
  6 21  1
 21 22  2
  3 22  1
M  END
> <Name>
Molecule5405

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5474

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
289.3279

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5409
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 O   0  0  0
   -2.5951    3.0039    0.0000 C   0  0  0
   -3.8916    3.7585    0.0000 C   0  0  0
   -3.8864    5.2585    0.0000 C   0  0  0
   -2.5847    6.0040    0.0000 C   0  0  0
   -2.5765    7.5048    0.0000 N   0  0  0
   -1.2731    8.2489    0.0000 C   0  0  0
   -1.2665    9.4488    0.0000 O   0  0  0
   -1.2883    5.2495    0.0000 C   0  0  0
   -1.2935    3.7495    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  2
 10 14  1
 14 15  2
  7 15  1
  5 16  1
 16 17  1
 16 18  2
  2 18  1
M  END
> <Name>
Molecule5409

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5478

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
282.12206

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5412
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 Cl  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 N   0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 N   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
M  END
> <Name>
Molecule5412

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5481

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
165.57976

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5413
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 S   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
M  END
> <Name>
Molecule5413

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5482

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
110.17684

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5419
  MOLSOFT 08121118112D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  3
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.8983   -0.7549    0.0000 C   0  0  0
    4.9386   -0.1567    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 F   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  3
    5.1894   -6.0109    0.0000 C   0  0  3
    6.4905   -5.2627    0.0000 C   0  0  0
    7.5307   -4.6646    0.0000 N   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    6.4837   -8.2663    0.0000 C   0  0  0
    6.4785   -9.7663    0.0000 C   0  0  0
    5.1769  -10.5118    0.0000 C   0  0  0
    5.1727  -11.7118    0.0000 F   0  0  0
    3.8804   -9.7573    0.0000 C   0  0  0
    3.8856   -8.2573    0.0000 C   0  0  0
    2.5902   -6.0059    0.0000 C   0  0  0
    2.5854   -7.5060    0.0000 C   0  0  0
    1.2841   -8.2520    0.0000 C   0  0  0
   -0.0126   -7.4979    0.0000 C   0  0  0
   -0.0080   -5.9979    0.0000 C   0  0  0
    1.2934   -5.2520    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  3
  4  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
  7 13  1
  2 14  1
 14 15  1
 15 16  1
 16 17  3
 15 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 21 23  1
 23 24  2
 18 24  1
 14 25  1
 25 26  2
 26 27  1
 27 28  2
 28 29  1
 29 30  2
 25 30  1
M  END
> <Name>
Molecule5419

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5488

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
398.4472

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5424
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
   -2.5972   -1.5031    0.0000 N   0  0  0
   -2.5955   -2.7031    0.0000 C   0  0  0
   -3.6375   -0.9049    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 N   0  0  0
   -1.0432    3.5993    0.0000 C   0  0  0
    1.0351    3.6026    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  8 10  1
 10 11  1
 10 12  1
  6 13  1
 13 14  1
 13 15  1
M  END
> <Name>
Molecule5424

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5493

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
210.27941

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5425
  MOLSOFT 08121118112D

  6  6  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  1  6  1
M  END
> <Name>
Molecule5425

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5494

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
84.15947

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5426
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    6.2100   -4.1062    0.0000 O   0  0  0
    5.5026   -3.1368    0.0000 C   0  0  0
    4.0102   -3.2959    0.0000 C   0  0  3
    3.5241   -4.3930    0.0000 O   0  0  0
    3.1255   -2.0835    0.0000 C   0  0  3
    3.6117   -0.9864    0.0000 O   0  0  0
    1.6332   -2.2426    0.0000 C   0  0  3
    1.1470   -3.3397    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 S   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
   -1.6332   -2.2426    0.0000 N   0  0  0
   -2.8264   -2.1154    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  1
  5  7  1
  7  8  1
  7  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
  9 13  1
 13 14  1
 14 15  2
M  END
> <Name>
Molecule5426

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5495

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
238.26146

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5428
  MOLSOFT 08121118112D

 23 28  0  0  0  0  0  0  0  0999 V2000
    2.5926    0.0000    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 N   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -1.2991    5.2500    0.0000 C   0  0  0
   -2.5981    6.0000    0.0000 C   0  0  0
   -3.8972    5.2500    0.0000 C   0  0  0
   -5.1962    6.0000    0.0000 C   0  0  0
   -6.4952    5.2499    0.0000 C   0  0  0
   -6.4952    3.7499    0.0000 C   0  0  0
   -5.1962    3.0000    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  1  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
  6 15  1
 15 16  1
 16 17  2
  4 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
  2 23  1
 18 23  1
M  END
> <Name>
Molecule5428

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5497

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
295.33402

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5437
  MOLSOFT 08121118112D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -6.2991    0.6002    0.0000 C   0  0  0
   -6.3014   -0.5998    0.0000 C   0  0  0
   -7.3420   -1.1974    0.0000 O   0  0  0
   -5.0029   -1.3524    0.0000 N   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -2.5225   -2.8202    0.0000 O   0  0  0
   -3.8372   -3.5442    0.0000 C   0  0  0
   -4.8639   -2.9229    0.0000 O   0  0  0
   -3.8685   -5.0447    0.0000 C   0  0  0
   -5.1815   -5.7702    0.0000 C   0  0  0
   -5.2097   -7.2699    0.0000 C   0  0  0
   -3.9250   -8.0442    0.0000 C   0  0  0
   -2.6121   -7.3188    0.0000 C   0  0  0
   -2.5838   -5.8191    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  8 16  1
 11 16  1
  9 17  2
  5 17  1
 17 18  1
 18 19  1
 19 20  2
 19 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 21 26  1
M  END
> <Name>
Molecule5437

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5506

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
343.37528

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5438
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.8068    3.7185    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0
   -1.4997    2.3811    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  0
    0.8030   -0.3650    0.0000 C   0  0  0
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  0
    3.2968    3.7367    0.0000 O   0  0  0
    2.0440    1.7885    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  5 14  1
  9 14  1
  6 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  2
 18 20  1
  2 20  1
 15 20  2
M  END
> <Name>
Molecule5438

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5507

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
260.32974

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5441
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -6.0802   -1.6113    0.0000 O   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  3
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -1.0666   -3.0480    0.0000 Br  0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  3
   -3.7393   -3.0483    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  7 16  1
 11 16  1
  8 17  1
 17 18  1
 17 19  2
  5 19  1
 20 19  1
  2 20  1
 20 21  1
M  END
> <Name>
Molecule5441

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5510

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
341.19862

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5443
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    7.9687    0.5353    0.0000 O   0  0  0
    7.6322    1.6871    0.0000 C   0  0  0
    8.6766    2.7918    0.0000 C   0  0  0
    8.2749    4.1977    0.0000 C   0  0  0
    6.8288    4.5592    0.0000 C   0  0  0
    5.7442    3.4947    0.0000 C   0  0  0
    4.3383    3.8563    0.0000 C   0  0  0
    3.9366    5.3024    0.0000 C   0  0  0
    2.4905    5.7041    0.0000 C   0  0  0
    1.4059    4.5994    0.0000 C   0  0  0
    1.8478    3.1332    0.0000 C   0  0  0
    3.2939    2.7516    0.0000 C   0  0  0
    3.6956    1.3256    0.0000 C   0  0  0
    2.6512    0.2410    0.0000 C   0  0  0
    3.0529   -1.2453    0.0000 C   0  0  0
    2.0085   -2.2897    0.0000 C   0  0  0
    2.4102   -3.7558    0.0000 C   0  0  0
    3.8161   -4.0973    0.0000 C   0  0  0
    4.8605   -3.0529    0.0000 C   0  0  0
    4.4588   -1.6068    0.0000 C   0  0  0
    5.5434   -0.4619    0.0000 C   0  0  0
    5.1015    0.9440    0.0000 C   0  0  0
    6.1861    2.0486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  7 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 15 20  1
 20 21  2
 21 22  1
 13 22  1
 22 23  2
  2 23  1
  6 23  1
M  END
> <Name>
Molecule5443

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5512

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
294.34596

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5445
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
  8  9  1
M  END
> <Name>
Molecule5445

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5516

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
141.59812

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5450
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
    9.7121   -5.5004    0.0000 O   0  0  0
    8.5365   -5.2597    0.0000 C   0  0  3
    8.0623   -3.8366    0.0000 C   0  0  0
    6.5928   -3.5357    0.0000 O   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  3
    6.0717   -6.0810    0.0000 C   0  0  3
    5.2755   -6.9788    0.0000 O   0  0  0
    7.5412   -6.3819    0.0000 C   0  0  3
    7.9206   -7.5203    0.0000 O   0  0  0
    4.1277   -4.3539    0.0000 N   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    3.1276   -5.4730    0.0000 N   0  0  0
    1.9527   -5.2286    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  6  8  1
  2  8  1
  8  9  1
  5 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 13 21  1
 16 21  1
 10 22  1
 22 23  2
M  END
> <Name>
Molecule5450

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5521

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
321.32846

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5451
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -4.9494    0.9039    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 N   0  0  0
   -3.9067    3.0027    0.0000 C   0  0  0
   -5.2049    3.7560    0.0000 C   0  0  0
   -6.2452    3.1579    0.0000 O   0  0  0
   -5.2025    5.2568    0.0000 N   0  0  0
   -6.2404    5.8591    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  2  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 11 16  1
 16 17  2
  8 17  1
M  END
> <Name>
Molecule5451

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5522

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.27769

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5457
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Br  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
  6 12  1
M  END
> <Name>
Molecule5457

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5528

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
230.05862

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5463
  MOLSOFT 08121118112D

 17 20  0  0  0  0  0  0  0  0999 V2000
    4.5625    1.8067    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  0
    0.8030   -0.3650    0.0000 C   0  0  0
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  6 15  1
 10 15  1
  7 16  2
  3 16  1
 16 17  1
  1 17  1
M  END
> <Name>
Molecule5463

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5534

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
218.29306

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5465
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    3.8942   -1.4964    0.0000 N   0  3  0
    4.9326   -0.8949    0.0000 O   0  0  0
    3.8963   -2.6964    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
  8 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule5465

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5536

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.19466

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5466
  MOLSOFT 08121118112D

 32 35  0  0  0  0  0  0  0  0999 V2000
   -2.4053    5.8002    0.0000 C   0  0  0
   -1.3174    6.3067    0.0000 O   0  0  0
   -0.0880    5.4460    0.0000 C   0  0  0
   -0.2217    3.9519    0.0000 C   0  0  0
    1.0015    3.0929    0.0000 C   0  0  0
    2.3660    3.7203    0.0000 C   0  0  0
    2.4998    5.2144    0.0000 C   0  0  0
    3.8625    5.8431    0.0000 O   0  0  0
    4.8432    5.1515    0.0000 C   0  0  0
    1.2728    6.0772    0.0000 C   0  0  0
    1.4035    7.5723    0.0000 O   0  0  0
    0.4209    8.2612    0.0000 C   0  0  0
    0.9876    1.5922    0.0000 C   0  0  3
    2.1968    0.6852    0.0000 O   0  0  0
    1.7333   -0.7256    0.0000 C   0  0  0
    0.2217   -0.7054    0.0000 C   0  0  3
   -0.2419    0.7054    0.0000 C   0  0  3
   -1.7333    0.7457    0.0000 C   0  0  0
   -2.1968   -0.7054    0.0000 O   0  0  0
   -0.9876   -1.5720    0.0000 C   0  0  3
   -0.9876   -3.0728    0.0000 C   0  0  0
    0.2522   -3.9088    0.0000 C   0  0  0
    0.1469   -5.4051    0.0000 C   0  0  0
    1.3925   -6.2424    0.0000 O   0  0  0
    2.4706   -5.7153    0.0000 C   0  0  0
   -1.2016   -6.0621    0.0000 C   0  0  0
   -1.3100   -7.5590    0.0000 O   0  0  0
   -2.3895   -8.0830    0.0000 C   0  0  0
   -2.4447   -5.2227    0.0000 C   0  0  0
   -3.7953   -5.8773    0.0000 O   0  0  0
   -4.7889   -5.2044    0.0000 C   0  0  0
   -2.3394   -3.7264    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  7 10  2
  3 10  1
 10 11  1
 11 12  1
 13  5  1
 13 14  1
 14 15  1
 16 15  1
 16 17  1
 13 17  1
 17 18  1
 18 19  1
 20 19  1
 16 20  1
 20 21  1
 21 22  2
 22 23  1
 23 24  1
 24 25  1
 23 26  2
 26 27  1
 27 28  1
 26 29  1
 29 30  1
 30 31  1
 29 32  2
 21 32  1
M  END
> <Name>
Molecule5466

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5537

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
446.49019

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5467
  MOLSOFT 08121118112D

 21 21  0  0  0  0  0  0  0  0999 V2000
    5.4522    1.3566    0.0000 C   0  0  0
    6.4933    0.7599    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  3
    7.8003   -1.4887    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
   10.4003   -1.4841    0.0000 C   0  0  3
   10.4024   -2.6841    0.0000 C   0  0  0
   11.4386   -0.8827    0.0000 O   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  3  9  1
  9 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 18 19  1
 19 20  2
 19 21  1
M  END
> <Name>
Molecule5467

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5538

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
294.34287

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5473
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -1.5627    3.6028    0.0000 O   0  5  0
   -2.6009    3.0010    0.0000 N   0  3  0
   -3.6410    3.5995    0.0000 O   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
    2.6098   -3.0009    0.0000 N   0  3  0
    3.6534   -3.5933    0.0000 O   0  0  0
    1.5752   -3.6089    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  2
  4 17  1
  8 17  1
 11 18  1
 18 19  2
 18 20  1
M  CHG  4   1  -1   2   1  18   1  20  -1
M  END
> <Name>
Molecule5473

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5544

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.20044

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule5475
  MOLSOFT 08121118112D

 33 38  0  0  0  0  0  0  0  0999 V2000
   -2.5676   -7.5740    0.0000 O   0  0  0
   -1.5256   -6.9789    0.0000 C   0  0  3
   -1.5185   -5.4789    0.0000 C   0  0  3
   -2.8131   -4.7196    0.0000 O   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -0.2159   -4.7351    0.0000 O   0  0  0
    1.0796   -5.4912    0.0000 C   0  0  3
    1.0725   -6.9912    0.0000 C   0  0  3
    2.1088   -7.5962    0.0000 O   0  0  0
   -0.2301   -7.7350    0.0000 C   0  0  3
   -0.2358   -8.9350    0.0000 O   0  0  0
    2.3814   -4.7443    0.0000 C   0  0  0
    2.3854   -3.5443    0.0000 O   0  0  0
    3.4188   -5.3475    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  6 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
  5 22  1
 22 23  1
 12 23  1
 23 24  2
 15 24  1
 19 24  1
  3 25  1
 26 25  1
 26 27  1
 27 28  1
 27 29  1
  2 29  1
 29 30  1
 26 31  1
 31 32  2
 31 33  1
M  END
> <Name>
Molecule5475

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5547

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
444.43279

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5476
  MOLSOFT 08121118112D

 25 29  0  0  0  0  0  0  0  0999 V2000
    3.7220    3.9000    0.0000 O   0  0  0
    3.7200    2.7000    0.0000 C   0  0  0
    5.0100    1.9500    0.0000 C   0  0  0
    5.0100    0.4400    0.0000 C   0  0  0
    3.7000   -0.2700    0.0000 C   0  0  0
    3.7000   -1.6800    0.0000 C   0  0  0
    2.4600   -2.3800    0.0000 C   0  0  0
    1.2300   -1.6800    0.0000 C   0  0  0
    0.0000   -2.3800    0.0000 N   0  0  0
   -1.2300   -1.6800    0.0000 C   0  0  0
   -2.4600   -2.3800    0.0000 C   0  0  0
   -3.7000   -1.6800    0.0000 C   0  0  0
   -3.7000   -0.2700    0.0000 C   0  0  0
   -5.0400    0.4600    0.0000 C   0  0  0
   -5.0100    1.9700    0.0000 C   0  0  0
   -3.7200    2.7000    0.0000 C   0  0  0
   -2.4200    1.9300    0.0000 C   0  0  0
   -2.4600    0.4200    0.0000 C   0  0  0
   -1.2300   -0.2700    0.0000 C   0  0  0
    1.2300   -0.2700    0.0000 C   0  0  0
    2.4600    0.4200    0.0000 C   0  0  0
    2.4200    1.9500    0.0000 C   0  0  0
   -4.9972   -2.4363    0.0000 N   0  3  0
   -4.9929   -3.6363    0.0000 O   0  0  0
   -6.0387   -1.8404    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 13 18  1
 18 19  2
 10 19  1
 19 20  1
  8 20  2
 20 21  1
  5 21  1
 21 22  2
  2 22  1
 12 23  1
 23 24  2
 23 25  1
M  CHG  2  23   1  25  -1
M  END
> <Name>
Molecule5476

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5548

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
328.32087

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5477
  MOLSOFT 08121118112D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 O   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -5.2024    2.6932    0.0000 O   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8007    1.4864    0.0000 C   0  0  0
   -9.0971    0.7319    0.0000 C   0  0  0
   -9.0919   -0.7681    0.0000 C   0  0  0
   -7.7903   -1.5136    0.0000 C   0  0  0
   -6.4939   -0.7591    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    5.1876   -6.0124    0.0000 C   0  0  0
    5.1824   -7.5124    0.0000 C   0  0  0
    3.8808   -8.2579    0.0000 C   0  0  0
    2.5844   -7.5034    0.0000 C   0  0  0
    2.5895   -6.0034    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
  8 19  1
 19 20  2
  5 20  1
  2 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 21 26  1
M  END
> <Name>
Molecule5477

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5549

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
346.33616

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5479
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Br  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394   -0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  3
M  END
> <Name>
Molecule5479

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5551

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
118.95992

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5485
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.9397   -5.8525    0.0000 C   0  0  0
    3.9005   -5.2525    0.0000 C   0  0  0
    2.8614   -5.8528    0.0000 C   0  0  0
    3.8995   -3.7516    0.0000 C   0  0  0
    2.5997   -3.0012    0.0000 O   0  0  0
    2.5988   -1.5004    0.0000 S   0  0  0
    3.6383   -2.0999    0.0000 O   0  0  0
    3.6378   -0.9001    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  2
  6  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
M  END
> <Name>
Molecule5485

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5557

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
214.28135

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5486
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
   11.5833   -0.4115    0.0000 C   0  0  0
   10.2284   -0.0018    0.0000 C   0  0  0
    9.1956   -0.9697    0.0000 C   0  0  0
    7.8403   -0.5616    0.0000 C   0  0  0
    6.8070   -1.5278    0.0000 C   0  0  0
    5.4537   -1.1160    0.0000 C   0  0  0
    5.1336    0.2619    0.0000 C   0  0  0
    6.1669    1.2280    0.0000 C   0  0  0
    7.5203    0.8163    0.0000 C   0  0  0
    9.5206   -2.3474    0.0000 C   0  0  0
    8.4906   -3.3172    0.0000 C   0  0  0
    8.8154   -4.6940    0.0000 C   0  0  0
   10.1701   -5.1012    0.0000 C   0  0  0
   11.2001   -4.1316    0.0000 C   0  0  0
   10.8754   -2.7547    0.0000 C   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  3 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
  1 17  1
 16 17  2
 16 18  2
M  CHG  2  16   1  18  -1
M  END
> <Name>
Molecule5486

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5558

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
237.2997

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5489
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 S   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
M  END
> <Name>
Molecule5489

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5561

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
132.22717

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5494
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.0907   -2.3426    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    4.0872    0.0382    0.0000 C   0  0  0
    4.7008   -0.9930    0.0000 O   0  0  0
    4.8208    1.3475    0.0000 N   0  0  0
    6.3215    1.3677    0.0000 N   0  0  0
    7.0552    2.6770    0.0000 C   0  0  0
    8.5559    2.6972    0.0000 C   0  0  0
    9.2911    4.0047    0.0000 C   0  0  0
   10.7910    4.0219    0.0000 C   0  0  0
   11.5558    2.7315    0.0000 C   0  0  0
   10.8207    1.4240    0.0000 C   0  0  0
    9.3208    1.4068    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  2 10  1
  5 10  1
  3 11  1
 11 12  2
 11 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
M  END
> <Name>
Molecule5494

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5567

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
278.30856

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5495
  MOLSOFT 08121118112D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -2.5824    4.9544    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -3.0807   -2.1527    0.0000 C   0  0  0
   -4.5505   -2.4520    0.0000 C   0  0  0
   -5.0263   -3.8745    0.0000 C   0  0  0
   -4.0322   -4.9978    0.0000 C   0  0  0
   -2.5623   -4.6985    0.0000 C   0  0  0
   -2.0866   -3.2760    0.0000 C   0  0  0
   -3.8783    0.0176    0.0000 C   0  0  0
   -5.1923   -0.7059    0.0000 C   0  0  0
   -6.4758    0.0702    0.0000 C   0  0  0
   -6.4454    1.5699    0.0000 C   0  0  0
   -5.1315    2.2935    0.0000 C   0  0  0
   -3.8479    1.5173    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  4 14  1
  9 14  1
  6 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
  6 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 21 26  1
M  END
> <Name>
Molecule5495

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5568

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
343.41834

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5498
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.2561   -5.8559    0.0000 C   0  0  0
    1.2951   -5.2556    0.0000 C   0  0  0
    1.2956   -3.7547    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    4.9292   -5.8600    0.0000 O   0  0  0
    2.8509   -5.8560    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  4  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
M  END
> <Name>
Molecule5498

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5571

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
223.22522

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5508
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -9.0967    3.7462    0.0000 N   0  0  0
   -9.0951    4.9462    0.0000 C   0  0  0
  -10.1370    3.1480    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 14 17  1
 17 18  1
 17 19  1
M  END
> <Name>
Molecule5508

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5581

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
255.31497

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5509
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.9395   -1.3433    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 O   0  0  0
   -1.3064   -4.9494    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  1
M  END
> <Name>
Molecule5509

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5582

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.184

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5511
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.5951   -3.0039    0.0000 Se  0  0  0
    2.5973   -1.5031    0.0000 Se  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8934   -5.2570    0.0000 C   0  0  0
    5.1924   -6.0070    0.0000 C   0  0  0
    6.4915   -5.2571    0.0000 C   0  0  0
    6.4915   -3.7571    0.0000 C   0  0  0
    5.1925   -3.0070    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  1  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
M  END
> <Name>
Molecule5511

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5584

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
312.1278

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5512
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  2  8  1
  8  9  1
M  END
> <Name>
Molecule5512

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5585

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
163.00136

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5516
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
    5.8374    0.8178    0.0000 C   0  0  0
    5.0302   -0.0701    0.0000 C   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  0
   -3.6811    0.3133    0.0000 C   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    1.1095   -0.5221    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
  3 17  1
 17 18  2
  6 18  1
 13 18  1
M  END
> <Name>
Molecule5516

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5590

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
230.30375

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5517
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -1.7692    3.7308    0.0000 F   0  0  0
   -1.7609    2.5308    0.0000 C   0  0  0
   -2.7962    1.9240    0.0000 F   0  0  0
   -2.8042    3.1238    0.0000 F   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  0
    3.2968    3.7367    0.0000 O   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  0
    0.8030   -0.3650    0.0000 C   0  0  0
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  1
  7 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 16 21  1
 21 22  2
  5 22  1
 13 22  1
M  END
> <Name>
Molecule5517

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5591

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
300.27454

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5522
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.3877   -3.5218    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.0330   -4.0684    0.0000 O   0  0  0
    4.4530   -2.0330    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  2  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  6 14  2
  9 14  1
M  END
> <Name>
Molecule5522

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5596

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
206.2642

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5523
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    3.6552   -2.9294    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    5.5962   -4.6599    0.0000 C   0  0  0
    6.0655   -6.0846    0.0000 C   0  0  0
    5.0663   -7.2034    0.0000 C   0  0  0
    3.5978   -6.8975    0.0000 C   0  0  0
    3.1285   -5.4728    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  3 11  2
  6 11  1
  1 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
M  END
> <Name>
Molecule5523

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5597

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
238.3076

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5525
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
M  END
> <Name>
Molecule5525

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5599

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
120.10721

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5526
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -2.6061    2.9986    0.0000 N   0  0  0
   -3.6472    3.5953    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  3
   -3.8939   -0.7546    0.0000 O   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  3
   -7.5291   -1.3672    0.0000 O   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  3
   -7.5385    1.3328    0.0000 O   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  3
   -5.2049    2.6909    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  1
  9 10  2
 11  8  1
 11 12  1
 12 13  1
 14 13  1
 14 15  1
 14 16  1
 16 17  1
 16 18  1
 11 18  1
 18 19  1
M  END
> <Name>
Molecule5526

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5600

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.26584

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5530
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 N   0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0
   -1.3064    4.9494    0.0000 O   0  0  0
   -2.3421    3.1476    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3064   -4.9494    0.0000 O   0  0  0
   -2.3421   -3.1476    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  5 10  2
 10 11  1
 11 12  2
  3 12  1
 12 13  1
 13 14  1
 14 15  2
 14 16  1
M  END
> <Name>
Molecule5530

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
2

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5604

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
222.24046

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5536
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0534    7.2069    0.0000 C   0  0  0
    0.0404    6.0070    0.0000 O   0  0  0
    1.3315    5.2417    0.0000 C   0  0  0
    2.6375    5.9794    0.0000 C   0  0  0
    3.9294    5.2172    0.0000 C   0  0  0
    4.9742    5.8074    0.0000 O   0  0  0
    3.9153    3.7173    0.0000 C   0  0  0
    2.6093    2.9796    0.0000 C   0  0  0
    1.3173    3.7417    0.0000 C   0  0  0
    0.0120    3.0009    0.0000 N   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  3  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 12 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 11 24  1
 19 24  1
M  END
> <Name>
Molecule5536

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5610

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
314.33736

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5537
  MOLSOFT 08121118112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.4838    4.4326    0.0000 C   0  0  0
    1.0600    3.3800    0.0000 C   0  0  3
   -0.8000    3.4000    0.0000 C   0  0  0
   -2.0600    1.9600    0.0000 C   0  0  3
   -2.7800    3.1000    0.0000 O   0  0  0
   -3.6100    1.9600    0.0000 C   0  0  3
   -4.6561    1.3721    0.0000 C   0  0  0
   -1.5500    0.6900    0.0000 C   0  0  0
   -0.3500    0.6900    0.0000 O   0  0  0
   -2.4800   -0.7000    0.0000 O   0  0  0
   -1.5000   -1.6500    0.0000 C   0  0  3
   -2.4800   -3.0400    0.0000 C   0  0  0
   -1.5200   -4.1800    0.0000 C   0  0  0
    0.0000   -3.7200    0.0000 N   0  0  0
    0.0000   -4.9200    0.0000 C   0  0  0
    1.5000   -4.3000    0.0000 C   0  0  0
    2.4500   -2.8600    0.0000 C   0  0  0
    1.5600   -1.7600    0.0000 C   0  0  0
    1.5500   -0.5100    0.0000 C   0  0  0
    3.0500    0.2100    0.0000 O   0  0  0
    2.0600    1.1100    0.0000 C   0  0  0
    0.8600    1.1100    0.0000 O   0  0  0
    2.0600    2.4500    0.0000 C   0  0  3
    2.8549    1.5510    0.0000 C   0  0  0
    2.5896    3.5268    0.0000 O   0  0  0
    0.0000   -2.2500    0.0000 C   0  0  0
    0.0000   -1.0500    0.0000 O   0  0  0
  2  1  1
  2  3  1
  4  3  1
  4  5  1
  6  5  1
  4  6  1
  6  7  1
  4  8  1
  8  9  2
  8 10  1
 11 10  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 14 16  1
 16 17  1
 17 18  2
 18 19  1
 19 20  1
 20 21  1
 21 22  2
 23 21  1
  2 23  1
 23 24  1
 23 25  1
 18 26  1
 11 26  1
 26 27  2
M  END
> <Name>
Molecule5537

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5611

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
381.42017

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5540
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 N   0  3  0
   -2.5956    2.7031    0.0000 O   0  0  0
   -3.6375    0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
  5  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule5540

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5614

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
154.12344

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5543
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  3
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8934   -5.2570    0.0000 C   0  0  0
    5.1924   -6.0070    0.0000 C   0  0  0
    6.4915   -5.2571    0.0000 C   0  0  0
    6.4915   -3.7571    0.0000 C   0  0  0
    5.1925   -3.0070    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  2 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
M  END
> <Name>
Molecule5543

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5618

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
212.24388

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5546
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2995   -2.9981    0.0000 N   0  3  0
    2.3396   -3.5967    0.0000 O   0  0  0
    0.2613   -3.5999    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
  7 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule5546

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5621

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.19466

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5547
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2952   -4.9547    0.0000 O   0  0  0
    1.2956   -3.7547    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    5.1876   -6.0124    0.0000 C   0  0  0
    5.1824   -7.5124    0.0000 C   0  0  0
    3.8808   -8.2579    0.0000 C   0  0  0
    2.5844   -7.5034    0.0000 C   0  0  0
    2.5895   -6.0034    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
  3 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
M  END
> <Name>
Molecule5547

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5623

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.27376

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5548
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 O   0  0  0
   -5.2003    1.4932    0.0000 S   0  0  0
   -6.2387    0.8917    0.0000 O   0  0  0
   -5.2024    2.6932    0.0000 O   0  0  0
   -6.2405    2.0915    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
  9 11  2
  9 12  1
  6 13  1
 13 14  2
  3 14  1
 14 15  1
M  END
> <Name>
Molecule5548

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5624

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
234.2297

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5555
  MOLSOFT 08121118112D

 13 15  0  0  0  0  0  0  0  0999 V2000
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    3.0746    1.1530    0.0000 S   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  3  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  1 13  1
  8 13  1
M  END
> <Name>
Molecule5555

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5631

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
188.24892

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5556
  MOLSOFT 08121118112D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.8725   -5.8506    0.0000 C   0  0  0
    3.9097   -5.2471    0.0000 O   0  0  0
    3.9057   -3.7463    0.0000 C   0  0  0
    4.9435   -3.1438    0.0000 O   0  0  0
    2.6044   -2.9986    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    3.8999   -0.7469    0.0000 O   0  0  0
    3.9003    0.7539    0.0000 P   0  0  0
    2.8607    0.1546    0.0000 O   0  0  0
    2.6013    1.5056    0.0000 O   0  0  0
    2.6017    2.7056    0.0000 C   0  0  0
    5.2005    1.5035    0.0000 O   0  0  0
    6.2397    0.9035    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
    1.5666   -3.6010    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  1
  8 12  1
 12 13  1
  6 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  2
 14 20  1
 20 21  1
  5 22  1
M  END
> <Name>
Molecule5556

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5632

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
434.00384

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5558
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    2.5956   -2.7031    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
M  END
> <Name>
Molecule5558

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5634

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
140.61006

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5560
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
   -2.6111    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  1
  1 10  1
M  END
> <Name>
Molecule5560

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5636

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
133.19034

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5561
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.2387   -0.8917    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.6003   -1.4978    0.0000 C   0  0  0
   -3.8990   -0.7455    0.0000 C   0  0  0
   -5.2003   -1.4932    0.0000 C   0  0  0
   -6.2387   -0.8918    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  7  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 10 15  2
  5 15  1
 15 16  1
M  END
> <Name>
Molecule5561

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5637

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
220.35046

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5562
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  3
   -0.8205   -1.5498    0.0000 C   0  0  3
   -2.1332   -2.2973    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
  1  2  1
  2  3  1
  4  3  1
  4  5  1
  5  6  1
  1  6  1
  5  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  4 14  1
  9 14  1
M  END
> <Name>
Molecule5562

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5638

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
186.29272

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5563
  MOLSOFT 08121118112D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8499    4.3083    0.0000 C   0  0  0
    3.8119    3.7063    0.0000 C   0  0  0
    2.7717    4.3045    0.0000 C   0  0  0
    3.8140    2.2055    0.0000 C   0  0  0
    2.5095    1.4489    0.0000 C   0  0  3
    1.4489    2.5096    0.0000 N   0  0  0
    0.0000    2.8978    0.0000 C   0  0  0
    0.0000    4.0978    0.0000 O   0  0  0
   -1.4489    2.5095    0.0000 C   0  0  3
   -2.0489    3.5488    0.0000 C   0  0  0
   -2.5096    1.4489    0.0000 N   0  0  0
   -3.5488    2.0489    0.0000 C   0  0  0
   -2.8978    0.0000    0.0000 C   0  0  0
   -4.0978    0.0000    0.0000 O   0  0  0
   -2.5095   -1.4489    0.0000 C   0  0  0
   -1.4489   -2.5096    0.0000 N   0  0  0
    0.0000   -2.8978    0.0000 C   0  0  0
    0.0000   -4.0978    0.0000 O   0  0  0
    1.4489   -2.5095    0.0000 C   0  0  0
    2.2055   -3.8139    0.0000 C   0  0  0
    3.7063   -3.8119    0.0000 C   0  0  0
    4.4608   -5.1084    0.0000 C   0  0  0
    5.9608   -5.1033    0.0000 C   0  0  0
    6.7064   -3.8017    0.0000 C   0  0  0
    5.9519   -2.5052    0.0000 C   0  0  0
    4.4520   -2.5103    0.0000 C   0  0  0
    2.5096   -1.4489    0.0000 N   0  0  0
    3.5488   -2.0489    0.0000 C   0  0  0
    2.8978    0.0000    0.0000 C   0  0  0
    4.0978    0.0000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  2
  9  7  1
  9 10  1
  9 11  1
 11 12  1
 11 13  1
 13 14  2
 13 15  1
 15 16  1
 16 17  1
 17 18  2
 17 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 21 26  1
 19 27  1
 27 28  1
 27 29  1
  5 29  1
 29 30  2
M  END
> <Name>
Molecule5563

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5639

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
414.498

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5565
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 N   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.6060   -6.0003    0.0000 C   0  0  0
   -2.6060   -7.5003    0.0000 C   0  0  0
   -1.3070   -8.2503    0.0000 C   0  0  0
   -0.0080   -7.5003    0.0000 N   0  0  0
   -0.0079   -6.0003    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 N   0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0
   -1.3070    5.2502    0.0000 C   0  0  0
   -2.3471    5.8487    0.0000 O   0  0  0
    1.2938    3.7562    0.0000 C   0  0  0
    1.2890    5.2570    0.0000 C   0  0  0
    2.3260    5.8610    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
  4 16  1
 16 17  1
 17 18  1
 18 19  1
 16 20  1
 20 21  1
 21 22  1
M  END
> <Name>
Molecule5565

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5641

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
300.35559

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5570
  MOLSOFT 08121118112D

 21 21  0  0  0  0  0  0  0  0999 V2000
    6.4838   -9.4648    0.0000 C   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  3
    2.5886   -6.0033    0.0000 C   0  0  0
    1.5513   -5.4000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -2.6024    2.6977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -4.9395    1.3433    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  5  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 15 18  1
 18 19  1
 18 20  1
 20 21  2
M  END
> <Name>
Molecule5570

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5646

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
292.37336

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5571
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 P   0  0  0
    2.6000   -1.2000    0.0000 O   0  0  0
    1.5608   -0.6002    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  3  6  1
  6  7  1
M  END
> <Name>
Molecule5571

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5647

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
126.04834

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5574
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0031   -3.0008    0.0000 C   0  0  0
    1.0432   -3.5993    0.0000 O   0  0  0
   -1.0351   -3.6026    0.0000 O   0  0  0
   -2.6003   -1.4978    0.0000 N   0  3  0
   -3.6387   -0.8963    0.0000 O   0  0  0
   -2.6024   -2.6978    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  1
  8 10  1
  6 11  1
 11 12  2
 11 13  1
M  CHG  2  11   1  13  -1
M  END
> <Name>
Molecule5574

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5650

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
183.16136

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5581
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
M  END
> <Name>
Molecule5581

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5657

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
142.1971

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5583
  MOLSOFT 08121118112D

 33 35  0  0  0  0  0  0  0  0999 V2000
  -14.0743  -18.3331    0.0000 C   0  0  0
  -14.0758  -17.1331    0.0000 C   0  0  0
  -12.7774  -16.3803    0.0000 C   0  0  0
  -12.7792  -14.8794    0.0000 C   0  0  0
  -11.4808  -14.1266    0.0000 C   0  0  0
  -11.4826  -12.6258    0.0000 C   0  0  0
  -10.1843  -11.8730    0.0000 C   0  0  0
  -10.1861  -10.3722    0.0000 C   0  0  0
   -8.8877   -9.6194    0.0000 C   0  0  0
   -8.8895   -8.1186    0.0000 C   0  0  0
   -7.5912   -7.3658    0.0000 C   0  0  0
   -7.5930   -5.8649    0.0000 C   0  0  0
   -6.2946   -5.1121    0.0000 C   0  0  0
   -6.2964   -3.6113    0.0000 C   0  0  0
   -7.3365   -3.0129    0.0000 O   0  0  0
   -4.9980   -2.8585    0.0000 O   0  0  0
   -4.9998   -1.3577    0.0000 N   0  0  0
   -6.3023   -0.6119    0.0000 C   0  0  0
   -7.3397   -1.2150    0.0000 O   0  0  0
   -6.3062    0.5881    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 14 16  1
 16 17  1
 17 18  1
 18 19  2
 18 20  1
 17 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  1
 26 27  1
 27 28  2
 28 29  1
 29 30  2
 30 31  1
 31 32  2
 24 32  1
 27 32  1
 25 33  2
 21 33  1
M  END
> <Name>
Molecule5583

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5659

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
449.62486

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5585
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.6394    0.5997    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2  3
M  END
> <Name>
Molecule5585

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5661

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
60.05526

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5587
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  2  7  1
M  END
> <Name>
Molecule5587

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5663

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
99.17412

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5588
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  3
   -2.6061    2.9986    0.0000 C   0  0  0
   -3.6472    3.5953    0.0000 Cl  0  0  0
   -1.5689    3.6022    0.0000 Cl  0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.7876   -1.5212    0.0000 C   0  0  0
   -7.7817   -2.7212    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  9  6  1
  9 10  1
 10 11  1
 10 12  1
  9 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  1
 16 19  1
 19 20  2
 13 20  1
M  END
> <Name>
Molecule5588

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5664

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
307.25739

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5589
  MOLSOFT 08121118112D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    2.5969   -1.5008    0.0000 C   0  0  0
    1.5568   -2.0994    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 S   0  0  0
    5.2000    0.0000    0.0000 S   0  0  0
    6.5000    0.7500    0.0000 S   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  3
   10.3999    0.0000    0.0000 N   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.7393    0.1503    0.0000 O   0  0  0
   11.6999    1.9500    0.0000 C   0  0  0
    9.1030    2.2508    0.0000 C   0  0  0
   10.1431    2.8494    0.0000 O   0  0  0
    8.0648    2.8526    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  1
 11 10  1
 11 12  1
 12 13  1
 13 14  2
 13 15  1
 11 16  1
 16 17  2
 16 18  1
M  END
> <Name>
Molecule5589

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5665

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
310.45652

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5590
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0
   -2.6005    2.9949    0.0000 C   0  0  0
   -3.9021    3.7404    0.0000 N   0  0  0
   -3.9073    5.2404    0.0000 C   0  0  0
   -4.9486    5.8368    0.0000 N   0  0  0
   -2.6108    5.9949    0.0000 N   0  0  0
   -1.3092    5.2494    0.0000 C   0  0  0
   -0.2721    5.8530    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.6003   -1.4978    0.0000 O   0  0  0
   -3.6387   -0.8963    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0031   -3.0008    0.0000 O   0  0  0
    1.0432   -3.5993    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 10 12  2
 12 13  1
  7 13  2
 13 14  1
  5 15  2
 15 16  1
 16 17  1
 17 18  1
 16 19  2
  3 19  1
 19 20  1
 20 21  1
M  END
> <Name>
Molecule5590

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5666

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
290.31771

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5593
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.7393    0.1503    0.0000 O   0  0  0
    6.5030    2.2508    0.0000 N   0  0  0
    7.5431    2.8494    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
  6 12  1
 12 13  2
M  END
> <Name>
Molecule5593

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5669

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
188.2673

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5596
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 N   0  3  0
    7.5394    0.1503    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
M  CHG  2   6   1   8  -1
M  END
> <Name>
Molecule5596

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5672

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
117.14633

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5601
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.3394    0.1503    0.0000 N   0  0  0
    1.3000    1.9500    0.0000 N   0  0  0
  1  2  2  3
  2  3  1
  2  4  1
M  END
> <Name>
Molecule5601

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5677

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
59.0705

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5602
  MOLSOFT 08121118112D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -7.7659   -3.0362    0.0000 O   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  3
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
    0.9472    3.4697    0.0000 N   0  3  0
    1.9355    4.1504    0.0000 O   0  0  0
   -0.1363    3.9856    0.0000 O   0  5  0
   -5.4002   -3.2193    0.0000 C   0  0  3
   -5.3950   -4.4193    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  5 18  1
 18 19  1
  8 19  1
 19 20  2
 11 20  1
 15 20  1
 14 21  1
 21 22  2
 21 23  1
 24  6  1
  2 24  1
 24 25  1
M  CHG  2  21   1  23  -1
M  END
> <Name>
Molecule5602

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5678

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
331.32151

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5607
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  0  0
   -2.5955   -2.7031    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  6  8  1
  8  9  2
M  END
> <Name>
Molecule5607

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5683

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
121.13658

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5610
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    6.9354   -0.7520    0.0000 O   0  0  0
    6.4437   -1.8466    0.0000 C   0  0  0
    7.1461   -2.8196    0.0000 O   0  0  0
    4.9531   -1.9978    0.0000 C   0  0  0
    4.2010   -3.2956    0.0000 O   0  0  0
    2.7343   -2.9815    0.0000 C   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0
    4.2567    0.5878    0.0000 C   0  0  0
    3.2235    1.6679    0.0000 C   0  0  0
    3.6446    3.1076    0.0000 C   0  0  0
    5.1019    3.4627    0.0000 C   0  0  0
    6.1382    2.3782    0.0000 C   0  0  0
    5.7171    0.9385    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
  7 14  1
  4 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
M  END
> <Name>
Molecule5610

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5686

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
264.27538

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5611
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.4530   -2.0330    0.0000 O   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    5.5962   -4.6599    0.0000 C   0  0  0
    6.0655   -6.0846    0.0000 C   0  0  0
    5.0663   -7.2034    0.0000 C   0  0  0
    3.5978   -6.8975    0.0000 C   0  0  0
    3.1285   -5.4728    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  4 12  2
  7 12  1
  2 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
M  END
> <Name>
Molecule5611

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5687

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
254.307

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5615
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -2.1368   -3.4973    0.0000 F   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0
   -2.1367    1.8928    0.0000 F   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 N   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  7 16  1
 11 16  1
M  END
> <Name>
Molecule5615

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5691

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
215.19818

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5616
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
M  END
> <Name>
Molecule5616

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5692

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
167.00117

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5617
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
M  END
> <Name>
Molecule5617

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5693

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
108.13782

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5620
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.9991    2.7132    0.0000 N   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.1852   -2.6281    0.0000 C   0  0  0
    3.6753   -2.8147    0.0000 C   0  0  0
    4.2537   -4.1987    0.0000 C   0  0  0
    3.3443   -5.3916    0.0000 C   0  0  0
    1.8565   -5.2005    0.0000 C   0  0  0
    1.2781   -3.8165    0.0000 C   0  0  0
   -0.2107   -3.6265    0.0000 N   0  3  0
   -0.9380   -4.5810    0.0000 O   0  0  0
   -0.6740   -2.5196    0.0000 O   0  5  0
    3.9201   -6.7775    0.0000 N   0  3  0
    3.1913   -7.7308    0.0000 O   0  0  0
    5.1101   -6.9325    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
  6 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
 17 18  2
 17 19  1
 14 20  1
 20 21  2
 20 22  1
M  CHG  4  17   1  19  -1  20   1  22  -1
M  END
> <Name>
Molecule5620

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5696

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
301.21777

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule5621
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
    0.0037    2.7002    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0046   -3.0009    0.0000 C   0  0  3
    0.7532   -4.2093    0.0000 C   0  0  0
   -0.7468   -4.2076    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
 10  9  1
 10 11  1
 11 12  1
 10 12  1
  9 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  2 18  1
 13 18  1
M  END
> <Name>
Molecule5621

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5697

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
234.29246

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5626
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
    5.2030   -1.5008    0.0000 N   0  0  0
    6.2431   -2.0994    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  5  9  1
  9 10  2
M  END
> <Name>
Molecule5626

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5702

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
146.18755

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5628
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    5.1390    3.2119    0.0000 O   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    5.1349    0.5249    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
 17 18  2
  5 18  1
  9 18  1
  6 19  1
  2 19  1
 19 20  2
M  END
> <Name>
Molecule5628

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5704

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
258.27079

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5634
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    2.6375    0.8603    0.0000 C   0  0  0
    2.9474    2.3287    0.0000 O   0  0  0
    4.3738    2.7955    0.0000 C   0  0  0
    4.6216    3.9696    0.0000 O   0  0  0
    5.2670    1.9941    0.0000 N   0  0  0
    0.0000    1.2760    0.0000 N   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.6332   -2.2426    0.0000 N   0  3  0
   -2.8264   -2.1154    0.0000 O   0  0  0
   -1.1470   -3.3397    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  3  9  2
  9 10  1
 10 11  2
  2 11  1
 11 12  1
 12 13  2
 12 14  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule5634

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5710

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
200.15212

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5635
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -2.1100    2.4400    0.0000 C   0  0  0
   -2.1100    1.2400    0.0000 C   0  0  3
   -3.3000    0.5600    0.0000 C   0  0  3
   -4.3379    1.1623    0.0000 O   0  0  0
   -3.3000   -0.8000    0.0000 C   0  0  0
   -2.1100   -1.4900    0.0000 C   0  0  0
   -0.9200   -0.8000    0.0000 C   0  0  0
    0.2500   -1.4900    0.0000 C   0  0  0
    1.4500   -0.8000    0.0000 C   0  0  0
    2.4887   -1.4009    0.0000 O   0  0  0
    1.4500    0.5600    0.0000 C   0  0  3
    1.4400    1.9200    0.0000 O   0  0  0
    0.2500    1.2400    0.0000 C   0  0  3
   -0.9200    0.5600    0.0000 C   0  0  3
   -0.9244    1.7600    0.0000 C   0  0  0
    2.9135    0.2885    0.0000 C   0  0  3
    3.4188   -1.1247    0.0000 C   0  0  0
    4.5993   -1.3405    0.0000 O   0  0  0
    3.0982    1.6622    0.0000 C   0  0  0
    4.2402    0.6897    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 11  9  1
 11 12  1
 13 12  1
 11 13  1
 13 14  1
  2 14  1
 14  7  1
 14 15  1
 11 16  1
 16 17  1
 17 18  1
 16 19  1
 19 20  1
 16 20  1
M  END
> <Name>
Molecule5635

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5711

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
280.31629

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
2

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5638
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.6288    3.1588    0.0000 O   0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0
   -2.5824    4.9544    0.0000 O   0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  5 14  1
  9 14  1
M  END
> <Name>
Molecule5638

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5714

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
186.2066

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5640
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -4.9506    0.8952    0.0000 C   0  0  0
   -3.9122    1.4966    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    3.6321    1.3486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2928    2.6973    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
  6 12  1
 12 13  1
  3 13  2
 13 14  1
M  END
> <Name>
Molecule5640

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
1

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5716

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
188.22908

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5643
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -1.0744    2.3697    0.0000 O   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 N   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 O   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 O   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 13 18  1
 18 19  2
  2 19  1
 10 19  1
M  END
> <Name>
Molecule5643

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5719

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
253.25274

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5644
  MOLSOFT 08121118112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.6000   -1.2000    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.5608   -0.6002    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.4393    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  6  2  1
  6  7  1
  6  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
M  END
> <Name>
Molecule5644

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5720

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
205.25146

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5646
  MOLSOFT 08121118112D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    5.1969   -1.5008    0.0000 N   0  0  0
    4.1568   -2.0994    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    6.5030    2.2508    0.0000 C   0  0  0
    7.8039    2.9994    0.0000 C   0  0  0
    7.8063    4.1994    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 O   0  0  0
    9.0999    1.9500    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  8  5  1
  8  9  1
  9 10  1
 10 11  1
  8 12  1
 12 13  1
 13 14  2
 13 15  1
M  END
> <Name>
Molecule5646

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5722

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
216.2774

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5647
  MOLSOFT 08121118112D

 13 15  0  0  0  0  0  0  0  0999 V2000
    2.4887   -1.4009    0.0000 O   0  0  0
    1.4500   -0.8000    0.0000 C   0  0  3
    0.2500   -1.4900    0.0000 C   0  0  3
    0.2434   -2.6900    0.0000 O   0  0  0
   -0.9200   -0.8000    0.0000 C   0  0  0
   -2.1100   -1.4900    0.0000 C   0  0  0
   -3.3000   -0.8000    0.0000 C   0  0  0
   -3.3000    0.5600    0.0000 C   0  0  0
   -2.1100    1.2400    0.0000 N   0  0  0
   -0.9200    0.5600    0.0000 C   0  0  0
    0.2500    1.2400    0.0000 C   0  0  3
    1.4400    1.9200    0.0000 O   0  0  0
    1.4500    0.5600    0.0000 C   0  0  3
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 11 10  1
 11 12  1
 13 12  1
  2 13  1
 11 13  1
M  END
> <Name>
Molecule5647

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5723

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
179.17265

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5650
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.9395   -1.3433    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
  5 11  1
 11 12  2
  8 13  1
M  END
> <Name>
Molecule5650

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5726

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
221.04074

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5652
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0
   -2.5955   -2.7031    0.0000 O   0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
  7  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule5652

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5728

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.15062

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5658
  MOLSOFT 08121118112D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 S   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  3
   18.1999   -1.2000    0.0000 O   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.5393    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 15 14  1
 15 16  1
 15 17  1
 17 18  1
M  END
> <Name>
Molecule5658

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5734

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
266.39898

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5659
  MOLSOFT 08121118112D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 O   0  0  0
   -1.0432   -3.5994    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.7390    2.9810    0.0000 N   0  0  0
   -4.2067    3.2905    0.0000 C   0  0  0
   -4.8193    4.6606    0.0000 C   0  0  0
   -4.0353    5.9336    0.0000 C   0  0  0
   -4.7489    7.2530    0.0000 C   0  0  0
   -6.2483    7.2947    0.0000 C   0  0  0
   -7.0341    6.0170    0.0000 C   0  0  0
   -6.3205    4.6976    0.0000 C   0  0  0
   -4.9546    1.9903    0.0000 C   0  0  0
   -3.9492    0.8772    0.0000 N   0  0  0
   -6.4469    1.8311    0.0000 C   0  0  0
   -7.4153    2.9701    0.0000 C   0  0  0
   -8.8906    2.6991    0.0000 C   0  0  0
   -9.3937    1.2860    0.0000 C   0  0  0
   -8.4213    0.1438    0.0000 C   0  0  0
   -6.9460    0.4147    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  1
  6 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 13 20  2
 20 21  1
 11 21  1
 20 22  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 22 27  1
M  END
> <Name>
Molecule5659

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5735

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
356.4171

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5660
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    5.9888   -2.0397    0.0000 C   0  0  0
    5.5026   -3.1368    0.0000 C   0  0  3
    6.2100   -4.1062    0.0000 O   0  0  0
    4.0102   -3.2959    0.0000 C   0  0  3
    3.5241   -4.3930    0.0000 O   0  0  0
    3.1255   -2.0835    0.0000 C   0  0  3
    3.6117   -0.9864    0.0000 O   0  0  0
    1.6332   -2.2426    0.0000 C   0  0  3
    1.1470   -3.3397    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 S   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
   -1.6332   -2.2426    0.0000 N   0  0  0
   -2.8264   -2.1154    0.0000 O   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  4  6  1
  6  7  1
  6  8  1
  8  9  1
  8 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 10 14  1
 14 15  1
 15 16  2
M  END
> <Name>
Molecule5660

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5736

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
252.28804

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5665
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 N   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 N   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  4 14  1
  9 14  1
M  END
> <Name>
Molecule5665

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5741

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
180.20532

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5669
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  3  8  1
M  END
> <Name>
Molecule5669

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5745

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
115.13376

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5670
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
    5.8374    0.8178    0.0000 Br  0  0  0
    5.0302   -0.0701    0.0000 C   0  0  0
    3.5636    0.2480    0.0000 C   0  0  0
    3.0937    1.6447    0.0000 C   0  0  0
    1.6578    1.9841    0.0000 C   0  0  0
    0.6527    0.8615    0.0000 C   0  0  0
   -0.7832    0.8615    0.0000 C   0  0  0
   -1.7753    1.9841    0.0000 C   0  0  0
   -3.2372    1.6839    0.0000 C   0  0  0
   -3.6811    0.3133    0.0000 C   0  0  0
   -2.6890   -0.7702    0.0000 C   0  0  0
   -1.2531   -0.4569    0.0000 C   0  0  0
    0.0000   -1.3706    0.0000 C   0  0  0
    0.0392   -2.8718    0.0000 C   0  0  0
    2.0233   -3.3156    0.0000 C   0  0  0
    3.0153   -2.2321    0.0000 C   0  0  0
    2.5585   -0.8224    0.0000 C   0  0  0
    1.1095   -0.5221    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
  3 17  1
 17 18  2
  6 18  1
 13 18  1
M  END
> <Name>
Molecule5670

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5746

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
295.17323

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5673
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.3471   -5.8487    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
M  END
> <Name>
Molecule5673

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5749

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
162.1852

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5674
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.0330   -4.0684    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  4 12  2
  7 12  1
M  END
> <Name>
Molecule5674

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5750

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
178.2541

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5675
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -1.0666   -3.0480    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
   -1.0744    2.3697    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    5.1390    3.2119    0.0000 O   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    5.1349    0.5249    0.0000 O   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 15 17  1
 17 18  2
 17 19  1
 12 19  1
 19 20  2
 20 21  1
 21 22  2
  2 22  1
 11 22  1
M  END
> <Name>
Molecule5675

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5751

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
286.32396

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5677
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.3146   -2.5273    0.0000 C   0  0  0
    7.1146   -2.5384    0.0000 C   0  0  0
    6.3513   -1.2462    0.0000 O   0  0  0
    4.8506   -1.2602    0.0000 C   0  0  0
    4.2606   -2.3052    0.0000 O   0  0  0
    4.0872    0.0320    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.1812    2.6271    0.0000 C   0  0  0
    3.3556    2.8737    0.0000 O   0  0  0
    1.3808    3.5211    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.0907   -2.3426    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  9 11  1
  8 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
  7 18  1
 18 19  1
M  END
> <Name>
Molecule5677

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5753

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
261.2732

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5678
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  3
   -3.8990    0.7455    0.0000 O   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.2387    0.8917    0.0000 O   0  0  0
   -5.2024    2.6932    0.0000 C   0  0  0
   -2.6061    2.9986    0.0000 C   0  0  0
   -3.6472    3.5953    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  9  6  1
  9 10  1
 10 11  1
 11 12  2
 11 13  1
  9 14  1
 14 15  2
M  END
> <Name>
Molecule5678

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5754

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
206.23776

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5679
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.2513    1.3425    0.0000 C   0  0  0
   -5.2109    0.7445    0.0000 C   0  0  0
   -3.9122    1.4966    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
   -2.6111   -0.7486    0.0000 O   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 O   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  3
    3.6321   -1.3486    0.0000 O   0  0  0
    2.5929    0.7486    0.0000 C   0  0  3
    3.6321    1.3486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  8 10  1
  4 10  1
  7 11  1
 11 12  2
 13 11  1
 13 14  1
 13 15  1
 15 16  1
 15 17  1
  6 17  1
M  END
> <Name>
Molecule5679

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5755

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
236.22068

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5686
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -4.6859   -0.1783    0.0000 C   0  0  0
   -4.3400    0.7600    0.0000 C   0  0  3
   -5.0639    1.7171    0.0000 O   0  0  0
   -3.7800    2.1600    0.0000 C   0  0  0
   -2.2900    2.3700    0.0000 C   0  0  0
   -1.3700    1.1800    0.0000 C   0  0  0
    0.0800    1.3900    0.0000 C   0  0  0
    1.0100    0.2000    0.0000 C   0  0  0
    0.4400   -1.1500    0.0000 C   0  0  0
    1.3700   -2.3400    0.0000 C   0  0  0
    2.8500   -2.1400    0.0000 C   0  0  0
    3.4200   -0.7500    0.0000 C   0  0  0
    4.9100   -0.5400    0.0000 C   0  0  0
    5.4900    0.8300    0.0000 C   0  0  0
    4.5400    2.0000    0.0000 C   0  0  0
    3.0600    1.8000    0.0000 C   0  0  0
    2.5000    0.4100    0.0000 C   0  0  0
   -1.0100   -1.3600    0.0000 C   0  0  0
   -2.0400   -2.7400    0.0000 C   0  0  0
   -3.6300   -2.0900    0.0000 C   0  0  0
   -3.4200   -0.3900    0.0000 C   0  0  3
   -4.3822   -0.6624    0.0000 O   0  0  0
   -1.9300   -0.1800    0.0000 C   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  8 17  1
 12 17  1
  9 18  1
 18 19  1
 19 20  1
 21 20  1
  2 21  1
 21 22  1
 21 23  1
  6 23  1
 18 23  2
M  END
> <Name>
Molecule5686

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5762

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
302.36641

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5687
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  1
  7  9  2
  2  9  1
M  END
> <Name>
Molecule5687

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5763

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
122.1644

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5688
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.5984   -2.7004    0.0000 C   0  0  0
    2.5988   -1.5004    0.0000 S   0  0  0
    3.6384   -0.9011    0.0000 O   0  0  0
    3.6377   -2.1009    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
  5 11  1
 11 12  2
  8 13  1
M  END
> <Name>
Molecule5688

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5764

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
243.06786

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5691
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.7191   -4.5887    0.0000 C   0  0  0
    1.0157   -3.6164    0.0000 O   0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    2.8218   -2.1229    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    2.3548    0.7651    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  3
    1.0481    1.8603    0.0000 C   0  0  0
   -1.0480    1.8605    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 O   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  2
  6  7  1
  8  6  1
  8  9  1
  8 10  1
  8 11  1
 11 12  1
  5 12  1
 12 13  2
M  END
> <Name>
Molecule5691

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5767

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
186.162

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5692
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 N   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 N   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 C   0  0  0
   -1.3040    3.5228    0.0000 C   0  0  0
   -1.3071    5.0236    0.0000 C   0  0  0
   -2.5206    5.8834    0.0000 O   0  0  0
   -2.0571    7.3100    0.0000 C   0  0  0
   -0.5571    7.3100    0.0000 C   0  0  0
   -0.0936    5.8834    0.0000 C   0  0  0
   -2.9353    8.5239    0.0000 N   0  3  0
   -2.4457    9.6194    0.0000 O   0  0  0
   -4.1289    8.4005    0.0000 O   0  5  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 S   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
  7 11  2
  9 12  1
 12 13  2
 12 14  1
  4 15  2
 15 16  1
  2 16  1
M  CHG  2  12   1  14  -1
M  END
> <Name>
Molecule5692

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5768

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
237.23518

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5697
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
M  END
> <Name>
Molecule5697

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5773

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
88.14818

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5698
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -1.0666   -3.0480    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  3
    5.1349    0.5249    0.0000 O   0  0  0
    4.0947    2.6206    0.0000 C   0  0  3
    5.1390    3.2119    0.0000 O   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 N   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -6.3617   -1.7244    0.0000 C   0  0  0
   -6.4140   -2.9233    0.0000 O   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  1
  9 11  1
 11 12  2
 12 13  1
  6 13  2
 13 14  1
  3 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  1
 19 22  1
 22 23  2
  2 23  1
 16 23  1
M  END
> <Name>
Molecule5698

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5774

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
307.34317

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5700
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -3.9072    2.7019    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.9091   -1.5019    0.0000 O   0  0  0
   -3.9072   -2.7019    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 O   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.8942   -1.4964    0.0000 O   0  0  0
    4.9326   -0.8949    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    3.8911    1.5017    0.0000 O   0  0  0
    3.8894    2.7017    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2928    2.6973    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  4  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  1
 13 14  1
 12 15  2
 15 16  1
 16 17  1
 15 18  1
 18 19  1
 18 20  2
  9 20  1
 20 21  1
  3 21  1
 21 22  2
M  END
> <Name>
Molecule5700

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5776

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
308.28333

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5702
  MOLSOFT 08121118112D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.2333   -3.6148    0.0000 C   0  0  0
    5.1959   -3.0115    0.0000 C   0  0  0
    6.2371   -2.4150    0.0000 C   0  0  0
    5.2001   -1.8115    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0
   -2.5955   -2.7031    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    5.1895   -7.5109    0.0000 C   0  0  0
    6.4885   -8.2610    0.0000 C   0  0  0
    7.7875   -7.5110    0.0000 C   0  0  0
    7.7876   -6.0110    0.0000 C   0  0  0
    6.4885   -5.2610    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  1
 15 16  1
 14 17  2
  9 17  1
  5 18  1
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 19 24  1
M  END
> <Name>
Molecule5702

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5778

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
329.43328

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5707
  MOLSOFT 08121118112D

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  0  0
   -2.5951   -3.0039    0.0000 N   0  0  0
   -3.8933   -3.7570    0.0000 C   0  0  0
   -5.1925   -3.0071    0.0000 C   0  0  0
   -6.4915   -3.7571    0.0000 C   0  0  0
   -7.7928   -3.0094    0.0000 N   0  0  0
   -9.0915   -3.7617    0.0000 C   0  0  0
  -10.1319   -3.1639    0.0000 O   0  0  0
   -9.0893   -4.9617    0.0000 C   0  0  0
   -6.4914   -5.2571    0.0000 C   0  0  0
   -5.1924   -6.0071    0.0000 C   0  0  0
   -3.8934   -5.2570    0.0000 C   0  0  0
   -2.8541   -5.8570    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  2
  5 11  1
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 17 18  1
 18 19  2
 18 20  1
 16 21  2
 21 22  1
 22 23  2
 14 23  1
 23 24  1
M  END
> <Name>
Molecule5707

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
2

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5783

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
324.37699

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5708
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -1.4997    2.3811    0.0000 C   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  0
    3.2968    3.7367    0.0000 O   0  0  0
    4.5625    1.8067    0.0000 C   0  0  3
    5.6022    2.4058    0.0000 O   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  0
    0.8030   -0.3650    0.0000 C   0  0  0
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  2
  7  5  1
  7  8  1
  7  9  1
  9 10  1
  4 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 14 19  1
 19 20  2
  2 20  1
 11 20  1
M  END
> <Name>
Molecule5708

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5784

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
262.30255

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5713
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 N   0  0  0
   -2.7390    2.9810    0.0000 C   0  0  0
   -1.8437    3.7801    0.0000 O   0  0  0
   -4.2067    3.2905    0.0000 C   0  0  0
   -4.9546    1.9903    0.0000 C   0  0  0
   -3.9492    0.8772    0.0000 C   0  0  0
   -4.1898   -0.2984    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  1
 10 11  1
  6 11  1
 11 12  2
  5 13  1
 13 14  1
 13 15  2
  2 15  1
 15 16  1
M  END
> <Name>
Molecule5713

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5790

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
278.51914

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5715
  MOLSOFT 08121118112D

 24 23  0  0  0  0  0  0  0  0999 V2000
   12.9999   -1.2000    0.0000 N   0  0  0
   12.9999    0.0000    0.0000 C   0  0  3
   11.6999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
    9.0999    1.9500    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    6.5030    2.2508    0.0000 C   0  0  0
    7.8039    2.9994    0.0000 S   0  0  0
    7.8069    4.5002    0.0000 C   0  0  0
    9.1078    5.2488    0.0000 C   0  0  0
    9.1102    6.4488    0.0000 Cl  0  0  0
    6.7688    5.1020    0.0000 Cl  0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    1.9500    0.0000 O   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.3393    0.1503    0.0000 O   0  0  0
   14.2999    1.9500    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  8  7  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 11 14  1
  8 15  1
 15 16  2
 15 17  1
 17 18  1
 18 19  1
 19 20  2
 19 21  1
  2 22  1
 22 23  2
 22 24  1
M  END
> <Name>
Molecule5715

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5792

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
402.25087

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5716
  MOLSOFT 08121118112D

 20 20  0  0  0  0  0  0  0  0999 V2000
   14.0386   -0.8781    0.0000 C   0  0  0
   13.0002   -1.4796    0.0000 C   0  0  0
   13.0023   -2.6796    0.0000 C   0  0  0
   11.6990   -0.7319    0.0000 C   0  0  0
   10.4003   -1.4841    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 O   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    3.8969    0.4545    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 16 18  1
 18 19  2
 13 19  1
 19 20  1
M  END
> <Name>
Molecule5716

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5793

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
317.25068

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5722
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.1779   -3.7398    0.0000 C   0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0
    1.7191   -4.5887    0.0000 O   0  0  0
    1.6281   -2.2462    0.0000 N   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 N   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -0.0031    2.7742    0.0000 C   0  0  0
   -1.3040    3.5228    0.0000 C   0  0  0
   -1.3071    5.0236    0.0000 C   0  0  0
   -2.5206    5.8834    0.0000 O   0  0  0
   -2.0571    7.3100    0.0000 C   0  0  0
   -0.5571    7.3100    0.0000 C   0  0  0
   -0.0936    5.8834    0.0000 C   0  0  0
   -2.9353    8.5239    0.0000 N   0  3  0
   -2.4457    9.6194    0.0000 O   0  0  0
   -4.1289    8.4005    0.0000 O   0  5  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 S   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 10 14  2
 12 15  1
 15 16  2
 15 17  1
  7 18  2
 18 19  1
  5 19  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule5722

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5799

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
279.27185

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5723
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.6288    3.1588    0.0000 N   0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0
   -2.5824    4.9544    0.0000 O   0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  5 14  1
  9 14  1
M  END
> <Name>
Molecule5723

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5800

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
185.22184

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5726
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    4.9336   -3.1588    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  1
 12 14  2
  7 14  1
M  END
> <Name>
Molecule5726

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5803

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
212.67602

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5728
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.6000   -1.2000    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 Si  0  0  0
    1.5608   -0.6002    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Cl  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  2  6  1
  6  7  2
M  END
> <Name>
Molecule5728

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5805

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
134.67934

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5729
  MOLSOFT 08121118112D

 21 26  0  0  0  0  0  0  0  0999 V2000
    2.5926    0.0000    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
    1.2990    3.7500    0.0000 C   0  0  0
    1.2990    5.2500    0.0000 C   0  0  0
    0.0000    6.0000    0.0000 C   0  0  0
   -1.2991    5.2500    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  1  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
  2 19  1
 19 20  1
 15 20  1
 20 21  2
  4 21  1
 12 21  1
M  END
> <Name>
Molecule5729

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5806

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
268.30867

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5732
  MOLSOFT 08121118112D

 15 18  0  0  0  0  0  0  0  0999 V2000
    4.6300    1.1900    0.0000 C   0  0  0
    3.3000    1.9700    0.0000 C   0  0  0
    1.9700    1.1900    0.0000 C   0  0  3
    0.6400    1.9700    0.0000 C   0  0  0
   -0.7200    1.1900    0.0000 C   0  0  0
   -0.7200   -0.2800    0.0000 C   0  0  0
   -2.0400   -1.0700    0.0000 C   0  0  0
   -2.0400   -2.6400    0.0000 C   0  0  0
   -0.7200   -3.3500    0.0000 C   0  0  0
    0.6400   -2.6400    0.0000 C   0  0  0
    0.6400   -1.0700    0.0000 C   0  0  0
    1.9700   -0.3600    0.0000 C   0  0  3
    1.9700   -1.8500    0.0000 O   0  0  0
    3.3000   -1.0700    0.0000 C   0  0  3
    4.6300   -0.2800    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 12 11  1
  3 12  1
 12 13  1
 14 13  1
 12 14  1
 14 15  1
  1 15  1
M  END
> <Name>
Molecule5732

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5809

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
200.27624

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5739
  MOLSOFT 08121118112D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -6.1869    7.2270    0.0000 O   0  5  0
   -6.1876    6.0270    0.0000 N   0  3  0
   -7.2274    5.4279    0.0000 O   0  0  0
   -4.8881    5.2761    0.0000 C   0  0  0
   -3.5873    6.0231    0.0000 C   0  0  0
   -2.2900    5.2700    0.0000 C   0  0  0
   -2.2935    3.7700    0.0000 C   0  0  0
   -0.9971    3.0138    0.0000 N   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.1852   -2.6281    0.0000 C   0  0  0
    1.2781   -3.8165    0.0000 C   0  0  0
    1.8565   -5.2005    0.0000 C   0  0  0
    3.3443   -5.3916    0.0000 C   0  0  0
    4.2537   -4.1987    0.0000 C   0  0  0
    3.6753   -2.8147    0.0000 C   0  0  0
    3.9258   -6.7752    0.0000 N   0  3  0
    5.1163   -6.9263    0.0000 O   0  0  0
    3.2000   -7.7307    0.0000 O   0  5  0
   -3.5944    3.0231    0.0000 C   0  0  0
   -4.8917    3.7761    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
 15 16  2
 16 17  1
 13 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
 21 24  1
 24 25  2
 24 26  1
  7 27  1
 27 28  2
  4 28  1
M  CHG  4   1  -1   2   1  24   1  26  -1
M  END
> <Name>
Molecule5739

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5816

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
377.31373

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule5741
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.2420    5.3915    0.0000 C   0  0  0
   -1.2777    5.9976    0.0000 C   0  0  0
   -1.2688    7.4976    0.0000 C   0  0  0
   -2.5634    8.2553    0.0000 C   0  0  0
   -3.8669    7.5130    0.0000 C   0  0  0
   -3.8757    6.0130    0.0000 C   0  0  0
   -4.9185    5.4192    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 11 21  1
 16 21  1
M  END
> <Name>
Molecule5741

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5818

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.33243

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5742
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.9395   -1.3433    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  4  3  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
 10  9  1
  4 10  1
 10 11  1
M  END
> <Name>
Molecule5742

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5819

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
154.16319

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5745
  MOLSOFT 08121118112D

 31 34  0  0  0  0  0  0  0  0999 V2000
   -3.5087   -5.3505    0.0000 C   0  0  0
   -2.3378   -5.6128    0.0000 N   0  0  0
   -1.9799   -6.7582    0.0000 C   0  0  0
   -1.3206   -4.5093    0.0000 C   0  0  0
    0.1436   -4.8351    0.0000 C   0  0  0
    1.1579   -3.7301    0.0000 C   0  0  0
    0.7080   -2.2991    0.0000 C   0  0  0
   -0.7562   -1.9732    0.0000 C   0  0  0
   -1.7705   -3.0783    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  3
    2.5889    0.0182    0.0000 O   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.0825    2.3453    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0
   -4.6560    0.8780    0.0000 C   0  0  0
   -3.6319    2.6865    0.0000 C   0  0  0
    3.1750   -1.4834    0.0000 C   0  0  0
    3.6670   -2.9004    0.0000 C   0  0  0
    5.1402   -3.1828    0.0000 C   0  0  0
    6.1214   -2.0481    0.0000 C   0  0  0
    5.6293   -0.6311    0.0000 C   0  0  0
    4.1561   -0.3488    0.0000 C   0  0  0
    7.5959   -2.3276    0.0000 N   0  0  0
    8.3795   -1.4188    0.0000 C   0  0  0
    7.9915   -3.4605    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
 10  7  1
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 10 19  1
 14 19  1
 16 20  1
 20 21  1
 20 22  1
 10 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 23 28  1
 26 29  1
 29 30  1
 29 31  1
M  END
> <Name>
Molecule5745

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5822

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
415.52736

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5746
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.7217    2.7914    0.0000 O   0  0  0
    0.7168    1.5915    0.0000 C   0  0  0
   -0.5831    0.8382    0.0000 C   0  0  0
   -2.0045    1.2999    0.0000 C   0  0  0
   -2.8792    0.0850    0.0000 C   0  0  0
   -2.0045   -1.1298    0.0000 O   0  0  0
   -0.5831   -0.6682    0.0000 C   0  0  0
    0.7168   -1.4214    0.0000 N   0  0  0
    1.9924   -0.6682    0.0000 C   0  0  0
    3.3044   -1.4214    0.0000 C   0  0  0
    4.6043   -0.6682    0.0000 C   0  0  0
    4.6043    0.8382    0.0000 C   0  0  0
    3.3044    1.5915    0.0000 C   0  0  0
    1.9924    0.8382    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  3  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  2 14  1
  9 14  1
M  END
> <Name>
Molecule5746

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5823

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
185.17878

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5749
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 S   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 S   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    5.1895   -7.5109    0.0000 C   0  0  0
    6.4885   -8.2610    0.0000 C   0  0  0
    7.7875   -7.5110    0.0000 C   0  0  0
    7.7876   -6.0110    0.0000 C   0  0  0
    6.4885   -5.2610    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  1 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
M  END
> <Name>
Molecule5749

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5826

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
246.39096

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5750
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    7.4488   -4.1126    0.0000 C   0  0  0
    6.2556   -4.2405    0.0000 C   0  0  0
    5.5083   -5.5411    0.0000 O   0  0  0
    4.0404   -5.2322    0.0000 N   0  0  0
    3.8995   -3.7516    0.0000 C   0  0  0
    2.5997   -3.0012    0.0000 N   0  0  0
    2.5988   -1.5004    0.0000 S   0  0  0
    3.6378   -0.9001    0.0000 O   0  0  0
    3.6383   -2.0999    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    5.2496   -3.1278    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  7  9  2
  7 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
 10 16  1
  5 17  1
  2 17  2
M  END
> <Name>
Molecule5750

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
1

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5827

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
253.27764

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5751
  MOLSOFT 08121118112D

 31 33  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -3.8758    6.0130    0.0000 C   0  0  0
   -3.8669    7.5130    0.0000 C   0  0  0
   -2.5634    8.2553    0.0000 C   0  0  0
   -1.2688    7.4976    0.0000 C   0  0  0
   -1.2777    5.9976    0.0000 C   0  0  0
   -2.5545    9.7561    0.0000 S   0  0  0
   -3.5898   10.3629    0.0000 O   0  0  0
   -1.5116   10.3496    0.0000 O   0  0  0
   -2.5468   10.9560    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.9106   -1.4992    0.0000 S   0  0  0
   -3.9112   -2.6992    0.0000 O   0  0  0
   -4.9497   -0.8990    0.0000 O   0  0  0
   -4.9500   -2.0989    0.0000 O   0  0  0
    3.8926   -1.4991    0.0000 S   0  0  0
    4.9322   -0.8997    0.0000 O   0  0  0
    3.8923   -2.6991    0.0000 O   0  0  0
    4.9316   -2.0996    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  9 12  1
 12 13  2
 12 14  2
 12 15  1
  3 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
 21 22  1
 22 23  2
  2 23  1
 23 24  1
 24 25  2
 24 26  2
 24 27  1
 19 28  1
 28 29  2
 28 30  2
 28 31  1
M  END
> <Name>
Molecule5751

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5828

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
488.46887

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5755
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    6.2297   -5.4127    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 N   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  3
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 N   0  0  0
    6.2253   -8.1139    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
  2 14  1
 14 15  2
M  END
> <Name>
Molecule5755

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5832

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
209.24499

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5756
  MOLSOFT 08121118112D

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.9974    1.4989    0.0000 C   0  0  0
    1.1042    0.3036    0.0000 C   0  0  3
    2.2911    0.9937    0.0000 C   0  0  0
    3.4781    0.3036    0.0000 C   0  0  0
    3.4781   -1.0765    0.0000 C   0  0  0
    2.2911   -1.6838    0.0000 C   0  0  3
    1.7794   -2.7692    0.0000 C   0  0  0
    1.1042   -1.0765    0.0000 C   0  0  3
    0.0000   -1.7666    0.0000 C   0  0  0
   -1.2698   -1.0765    0.0000 C   0  0  0
   -1.2698    0.3036    0.0000 C   0  0  3
   -2.7880   -0.4969    0.0000 C   0  0  0
   -4.1130    1.5458    0.0000 C   0  0  0
   -5.2255    1.9956    0.0000 C   0  0  0
   -2.5672    2.4015    0.0000 C   0  0  3
   -1.2698    3.0916    0.0000 C   0  0  0
    0.0000    2.4015    0.0000 C   0  0  0
    0.0000    0.9937    0.0000 C   0  0  3
   -2.5672    0.9937    0.0000 C   0  0  0
   -3.9126    3.0581    0.0000 O   0  0  0
   -4.0265    4.5546    0.0000 C   0  0  3
   -2.7828    5.3934    0.0000 O   0  0  0
   -2.8875    6.8897    0.0000 C   0  0  3
   -1.6416    7.7265    0.0000 C   0  0  0
   -0.5638    7.1991    0.0000 O   0  0  0
   -4.2358    7.5472    0.0000 C   0  0  3
   -4.3196    8.7442    0.0000 O   0  0  0
   -5.4793    6.7082    0.0000 C   0  0  3
   -6.5579    7.2342    0.0000 O   0  0  0
   -5.3745    5.2119    0.0000 C   0  0  3
   -6.3693    4.5408    0.0000 O   0  0  0
    3.8707   -1.7523    0.0000 C   0  0  0
    4.4595   -0.7066    0.0000 O   0  0  0
    4.4823   -2.7848    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  2  8  1
  8  9  1
  9 10  1
 11 10  1
 11 12  1
 12 13  1
 13 14  2
 15 13  1
 15 16  1
 16 17  1
 18 17  1
  2 18  1
 11 18  1
 15 19  1
 11 19  1
 15 20  1
 21 20  1
 21 22  1
 23 22  1
 23 24  1
 24 25  1
 23 26  1
 26 27  1
 26 28  1
 28 29  1
 28 30  1
 21 30  1
 30 31  1
  6 32  1
 32 33  2
 32 34  1
M  END
> <Name>
Molecule5756

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5834

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
480.59099

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
12

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5757
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.0432   -3.5994    0.0000 O   0  0  0
   -0.0031    3.0008    0.0000 N   0  0  0
   -1.0432    3.5993    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  2  7  1
  7  8  1
  8  9  2
  4 10  1
 10 11  2
M  END
> <Name>
Molecule5757

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5835

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
158.1585

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
4

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5759
  MOLSOFT 08121118112D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  3  4  1
M  END
> <Name>
Molecule5759

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5837

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
143.41016

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5772
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.3017    2.7941    0.0000 C   0  0  0
    4.6981    3.8312    0.0000 C   0  0  0
    5.2947    4.8724    0.0000 O   0  0  0
    3.1973    3.8254    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -1.9251   -3.5874    0.0000 C   0  0  0
   -3.2167   -4.3517    0.0000 C   0  0  0
   -3.2047   -5.5516    0.0000 C   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  3
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    3.0746    1.1530    0.0000 S   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 16 12  1
 16  8  1
 16 17  1
 17 18  1
 18 19  1
  7 19  2
 19 20  1
  5 20  1
M  END
> <Name>
Molecule5772

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5850

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
289.39586

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5773
  MOLSOFT 08121118112D

  8  9  0  0  0  0  0  0  0  0999 V2000
    2.1500    0.0000    0.0000 O   0  0  0
    1.4700    1.3800    0.0000 C   0  0  0
    0.0000    1.7200    0.0000 C   0  0  0
   -1.2300    0.7500    0.0000 C   0  0  3
   -2.5700    0.0000    0.0000 O   0  0  0
   -1.2300   -0.7500    0.0000 C   0  0  3
    0.0000   -1.7200    0.0000 C   0  0  0
    1.4700   -1.3800    0.0000 C   0  0  0
  1  2  1
  2  3  2
  4  3  1
  4  5  1
  6  5  1
  4  6  1
  6  7  1
  7  8  2
  1  8  1
M  END
> <Name>
Molecule5773

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5851

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
110.11064

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5777
  MOLSOFT 08121118112D

 16 19  0  0  0  0  0  0  0  0999 V2000
   -0.6530    1.6530    0.0000 O   0  0  0
   -0.2857    0.1633    0.0000 O   0  0  0
   -1.4693   -2.7754    0.0000 C   0  0  3
   -2.6530   -2.1224    0.0000 C   0  0  0
   -3.8366   -2.7754    0.0000 C   0  0  0
   -5.0202   -2.1224    0.0000 C   0  0  0
   -5.0202   -0.7755    0.0000 C   0  0  0
   -3.8366    0.0000    0.0000 C   0  0  0
   -2.6530   -0.7755    0.0000 C   0  0  0
   -1.4693    0.0000    0.0000 C   0  0  3
   -0.2857   -0.7755    0.0000 C   0  0  0
    0.8775    0.0000    0.0000 C   0  0  0
    2.0612   -0.7755    0.0000 C   0  0  0
    2.0612   -2.1224    0.0000 C   0  0  0
    0.8775   -2.7754    0.0000 C   0  0  0
   -0.2857   -2.1224    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
 10  9  1
 10  1  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  3 16  1
 11 16  1
M  END
> <Name>
Molecule5777

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5855

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
210.228

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5779
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
M  END
> <Name>
Molecule5779

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5857

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
87.12036

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5785
  MOLSOFT 08121118112D

  9 10  0  0  0  0  0  0  0  0999 V2000
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 S   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  4  8  1
  8  9  2
  1  9  1
M  END
> <Name>
Molecule5785

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5863

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
135.18629

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5786
  MOLSOFT 08121118112D

 20 20  0  0  0  0  0  0  0  0999 V2000
    8.8387   -0.8872    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 O   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
   -1.3039   -3.7494    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  0
   -2.6109   -7.4996    0.0000 O   0  0  0
   -3.6510   -8.0981    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
 14 15  2
 14 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
M  END
> <Name>
Molecule5786

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5864

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
282.28912

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5788
  MOLSOFT 08121118112D

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  3
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 S   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
    9.0999    1.9500    0.0000 F   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.4393    0.5997    0.0000 F   0  0  0
   10.3999   -1.2000    0.0000 F   0  0  0
   11.4391   -0.6002    0.0000 F   0  0  0
    7.7999   -1.2000    0.0000 F   0  0  0
    3.9031    2.2508    0.0000 C   0  0  0
    4.9431    2.8494    0.0000 O   0  0  0
    2.8649    2.8526    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  1
 11 13  1
 11 14  1
  8 15  1
  5 16  1
 16 17  2
 16 18  1
M  END
> <Name>
Molecule5788

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5867

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
293.21103

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5789
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.8329   -3.0529    0.0000 C   0  0  0
    3.1255   -2.0835    0.0000 C   0  0  0
    3.6117   -0.9864    0.0000 C   0  0  0
    1.6332   -2.2426    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 Cl  0  0  0
   -2.3548    0.7651    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
  5 10  1
 10 11  1
  9 12  1
M  END
> <Name>
Molecule5789

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5868

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
211.04262

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5791
  MOLSOFT 08121118112D

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.7998    0.0000    0.0000 C   0  0  0
   22.0998    0.7500    0.0000 C   0  0  0
   23.3998    0.0000    0.0000 C   0  0  0
   24.6998    0.7500    0.0000 C   0  0  0
   25.9998    0.0000    0.0000 C   0  0  0
   27.2998    0.7500    0.0000 C   0  0  0
   28.5998    0.0000    0.0000 C   0  0  0
   29.8998    0.7500    0.0000 C   0  0  0
   31.1998    0.0000    0.0000 C   0  0  0
   32.4998    0.7500    0.0000 C   0  0  0
   33.7997    0.0000    0.0000 C   0  0  0
   35.0997    0.7500    0.0000 C   0  0  0
   35.0997    1.9500    0.0000 O   0  0  0
   36.3997    0.0000    0.0000 O   0  0  0
   37.6997    0.7500    0.0000 C   0  0  0
   38.9997    0.0000    0.0000 C   0  0  0
   40.2997    0.7500    0.0000 C   0  0  3
   40.2997    1.9500    0.0000 C   0  0  0
   41.3391    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  1
 23 24  1
 24 25  1
 25 26  1
 26 27  1
 27 28  1
 28 29  2
 28 30  1
 30 31  1
 31 32  1
 33 32  1
 33 34  1
 33 35  1
M  END
> <Name>
Molecule5791

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5870

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
496.84875

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5796
  MOLSOFT 08121118112D

 13 15  0  0  0  0  0  0  0  0999 V2000
   -5.3293    1.4555    0.0000 C   0  0  0
   -4.5807    2.7554    0.0000 O   0  0  0
   -3.9086    1.5029    0.0000 C   0  0  3
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  1  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  7 12  1
 12 13  2
  4 13  1
M  END
> <Name>
Molecule5796

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5875

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
170.20719

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5799
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -2.5030   -2.5190    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 N   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    2.4670   -2.8205    0.0000 N   0  3  0
    3.5033   -3.4255    0.0000 O   0  0  0
    1.4251   -3.4159    0.0000 O   0  5  0
    5.0387    1.5727    0.0000 N   0  3  0
    6.0772    0.9715    0.0000 O   0  0  0
    5.0406    2.7727    0.0000 O   0  5  0
   -4.9998    1.5775    0.0000 N   0  3  0
   -4.9984    2.7775    0.0000 O   0  0  0
   -6.0400    0.9791    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  7 12  1
 12 13  2
 13 14  1
  2 14  2
  6 14  1
 11 15  1
 15 16  2
 15 17  1
  9 18  1
 18 19  2
 18 20  1
  4 21  1
 21 22  2
 21 23  1
M  CHG  6  15   1  17  -1  18   1  20  -1  21   1  23  -1
M  END
> <Name>
Molecule5799

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5878

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
317.21388

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
3

> <triazene_Count>
0

$$$$
Molecule5803
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000   -0.4500    0.0000 C   0  0  0
    2.3394    0.1503    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
M  END
> <Name>
Molecule5803

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5882

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
137.01826

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5804
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -4.6150    8.1324    0.0000 C   0  0  0
   -3.5785    7.5278    0.0000 N   0  0  0
   -2.5368    8.1235    0.0000 C   0  0  0
   -3.5842    6.0270    0.0000 C   0  0  0
   -2.2878    5.2708    0.0000 C   0  0  0
   -2.2935    3.7700    0.0000 N   0  0  0
   -0.9971    3.0138    0.0000 C   0  0  0
    0.0446    3.6095    0.0000 O   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
    4.0896    0.0290    0.0000 C   0  0  0
    4.9234    1.2700    0.0000 C   0  0  0
    6.4199    1.1671    0.0000 C   0  0  0
    7.0791   -0.1803    0.0000 C   0  0  0
    6.2418   -1.4248    0.0000 C   0  0  0
    4.7453   -1.3220    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 16 17  1
  9 17  1
 13 17  2
 15 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
M  END
> <Name>
Molecule5804

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5883

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
308.37759

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5805
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -3.9280    1.3999    0.0000 C   0  0  0
   -2.8461    1.9191    0.0000 C   0  0  0
   -2.7552    3.1157    0.0000 O   0  0  0
   -1.5900    1.0800    0.0000 C   0  0  3
   -1.6946   -0.1154    0.0000 C   0  0  0
   -0.7200    2.3500    0.0000 O   0  0  0
    0.0000    0.9600    0.0000 C   0  0  3
   -0.1900   -0.5500    0.0000 C   0  0  0
    1.0600   -1.4200    0.0000 C   0  0  0
    2.4700   -0.7600    0.0000 C   0  0  0
    3.7400   -1.6300    0.0000 C   0  0  0
    5.1300   -0.9700    0.0000 C   0  0  0
    5.2600    0.5400    0.0000 C   0  0  0
    3.9800    1.4200    0.0000 C   0  0  0
    2.5900    0.7500    0.0000 C   0  0  0
    1.3100    1.6200    0.0000 C   0  0  0
    1.3881    2.8175    0.0000 O   0  0  0
  1  2  1
  2  3  2
  4  2  1
  4  5  1
  4  6  1
  7  6  1
  4  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
  7 16  1
 16 17  2
M  END
> <Name>
Molecule5805

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5884

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
228.24328

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5807
  MOLSOFT 08121118112D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.2604    4.6358    0.0000 C   0  0  0
    3.3007    4.0378    0.0000 C   0  0  3
    4.5988    4.7911    0.0000 C   0  0  0
    4.5964    6.2919    0.0000 C   0  0  0
    5.8945    7.0453    0.0000 C   0  0  0
    5.8925    8.2453    0.0000 O   0  0  0
    6.9348    6.4473    0.0000 O   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    0.8030   -0.3650    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -5.2209   -2.4390    0.0000 O   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    2.0413    2.9885    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  2  8  1
  8  9  1
  9 10  1
 11 10  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  1
 17 19  2
 19 20  1
 20 21  2
 15 21  1
 22 21  1
 12 22  1
 22 23  1
 23 24  1
 25 24  1
  8 25  1
 11 25  1
 25 26  1
M  END
> <Name>
Molecule5807

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5886

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
356.49838

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
2

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5810
  MOLSOFT 08121118112D

 33 38  0  0  0  0  0  0  0  0999 V2000
    0.9856    6.3349    0.0000 O   0  0  0
    2.0679    5.8166    0.0000 C   0  0  3
    2.1832    4.3211    0.0000 C   0  0  3
    0.9472    3.4697    0.0000 O   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
    3.5362    3.6732    0.0000 O   0  0  0
    4.7737    4.5209    0.0000 C   0  0  3
    4.6583    6.0165    0.0000 C   0  0  3
    5.6483    6.6946    0.0000 O   0  0  0
    3.3054    6.6643    0.0000 C   0  0  3
    3.2131    7.8608    0.0000 O   0  0  0
    6.1260    3.8699    0.0000 C   0  0  0
    6.2166    2.6734    0.0000 O   0  0  0
    7.1171    4.5464    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 18 19  1
 19 20  2
 20 21  1
 21 22  2
  5 22  1
 22 23  1
  8 23  1
 23 24  2
 11 24  1
 19 24  1
  3 25  1
 26 25  1
 26 27  1
 27 28  1
 27 29  1
  2 29  1
 29 30  1
 26 31  1
 31 32  2
 31 33  1
M  END
> <Name>
Molecule5810

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5889

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
444.43279

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5817
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -3.6177    5.8599    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 O   0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0
   -0.2489    3.5938    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  6 15  1
 10 15  1
M  END
> <Name>
Molecule5817

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5896

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
201.22123

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5818
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    4.9372   -1.3609    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
  9 12  1
 12 13  2
M  END
> <Name>
Molecule5818

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5897

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
178.23096

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5821
  MOLSOFT 08121118112D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    5.2030   -1.5008    0.0000 C   0  0  0
    6.2431   -2.0994    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
    9.0999    1.9500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.6393    0.5997    0.0000 O   0  0  0
   15.5999   -1.2000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  5  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  2
 16 18  1
M  END
> <Name>
Molecule5821

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5900

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
258.35384

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5823
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  2  9  1
M  END
> <Name>
Molecule5823

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5902

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
126.11004

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5825
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -4.6688    3.5878    0.0000 C   0  0  0
   -3.6267    2.9927    0.0000 C   0  0  0
   -3.6187    1.4919    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  1
  7 11  1
 11 12  2
  4 12  1
M  END
> <Name>
Molecule5825

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5904

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
162.18519

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5827
  MOLSOFT 08121118112D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -1.0744    2.3697    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -1.0542   -3.3479    0.0000 C   0  0  0
    0.2673   -4.0594    0.0000 O   0  0  0
    0.3129   -5.5595    0.0000 S   0  0  0
    1.3695   -6.1284    0.0000 O   0  0  0
   -0.7079   -6.1905    0.0000 O   0  0  0
    0.3487   -6.7590    0.0000 O   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 12 14  2
 12 15  1
  9 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 19 24  1
 24 25  2
  2 25  1
 16 25  1
M  END
> <Name>
Molecule5827

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5906

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
352.40364

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5829
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 Cl  0  0  0
    5.2030   -1.5008    0.0000 N   0  0  0
    6.2431   -2.0994    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  6 10  1
 10 11  2
M  END
> <Name>
Molecule5829

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5908

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
180.58956

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5830
  MOLSOFT 08121118112D

 48 53  0  0  0  0  0  0  0  0999 V2000
   -8.8364    0.8918    0.0000 C   0  0  0
   -7.7980    1.4933    0.0000 O   0  0  0
   -6.4967    0.7456    0.0000 C   0  0  0
   -6.4947   -0.4544    0.0000 O   0  0  0
   -5.1981    1.4978    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  3
   -2.5978    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    5.1950    1.5032    0.0000 O   0  0  0
    5.1933    2.7032    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -3.8968   -0.7501    0.0000 O   0  0  0
    5.1965   -1.5004    0.0000 C   0  0  0
    5.1989   -3.0004    0.0000 C   0  0  0
    4.1606   -3.6021    0.0000 O   0  0  0
    6.4991   -3.7482    0.0000 C   0  0  0
    6.5014   -5.2481    0.0000 C   0  0  0
    5.4650   -5.8530    0.0000 O   0  0  0
    7.7925   -5.9800    0.0000 C   0  0  0
    7.8040   -7.4958    0.0000 C   0  0  0
    6.7675   -8.1006    0.0000 O   0  0  0
    9.1042   -8.2436    0.0000 O   0  0  0
   10.4022   -7.4914    0.0000 C   0  0  3
   11.7047   -8.2370    0.0000 C   0  0  0
   13.0022   -7.4827    0.0000 C   0  0  0
   12.9981   -6.2827    0.0000 O   0  0  0
   14.3047   -8.2283    0.0000 O   0  0  0
   15.3421   -7.6252    0.0000 C   0  0  0
   10.3999   -5.9914    0.0000 C   0  0  0
    9.0905   -5.2279    0.0000 C   0  0  0
    9.0973   -3.7438    0.0000 C   0  0  0
    7.7971   -2.9960    0.0000 C   0  0  0
    7.7948   -1.4961    0.0000 C   0  0  0
    6.4945   -0.7483    0.0000 C   0  0  0
    6.4953    0.7525    0.0000 O   0  0  0
    7.5344    1.3527    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  6  5  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  1
 12 15  2
 15 16  1
 16 17  1
 16 18  2
 10 18  1
 18 19  1
 19 20  1
 19 21  2
  8 21  1
 21 22  1
 22 23  2
 22 24  1
  6 24  1
 15 25  1
 25 26  2
 26 27  1
 26 28  1
 28 29  2
 29 30  1
 29 31  1
 31 32  1
 32 33  2
 32 34  1
 35 34  1
 35 36  1
 36 37  1
 37 38  2
 37 39  1
 39 40  1
 35 41  1
 41 42  1
 31 42  2
 42 43  1
 43 44  2
 28 44  1
 44 45  1
 45 46  2
 25 46  1
 46 47  1
 47 48  1
M  END
> <Name>
Molecule5830

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5909

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
662.5936

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5833
  MOLSOFT 08121118112D

 25 28  0  0  0  0  0  0  0  0999 V2000
    6.9395    3.1157    0.0000 C   0  0  0
    5.9034    2.5103    0.0000 C   0  0  0
    4.5993    3.2532    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  3
    2.2469    3.1060    0.0000 O   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  3
    0.8030   -0.3650    0.0000 C   0  0  3
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  3
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -5.2209   -2.4390    0.0000 O   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  3
   -2.9744    1.5101    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3
   -1.6930    0.8167    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3
   -0.4562    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    1.0061    1.1862    0.0000 C   0  0  0
  1  2  1
  2  3  1
  4  3  1
  4  5  1
  4  6  1
  6  7  1
  8  7  1
  8  9  1
  9 10  1
 10 11  1
 12 11  1
 12 13  1
 13 14  1
 14 15  2
 14 16  1
 17 16  1
 17 18  1
 17 19  1
 12 19  1
 19 20  1
 19 21  1
  9 21  1
 21 22  1
 22 23  1
 24 23  1
  4 24  1
  8 24  1
 24 25  1
M  END
> <Name>
Molecule5833

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5912

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
346.54662

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
2

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5839
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.6439   -4.6442    0.0000 C   0  0  0
   -0.4020   -4.0559    0.0000 O   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
    0.8212   -1.8067    0.0000 C   0  0  0
    0.8030   -0.3650    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  0
    3.2968    3.7367    0.0000 O   0  0  0
    2.0440    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0
   -1.4997    2.3811    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
  6 11  1
 11 12  2
 12 13  1
 13 14  1
 13 15  2
  5 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
  3 21  1
 16 21  1
M  END
> <Name>
Molecule5839

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5918

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.32913

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5846
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  1  6  1
  4  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
  8 13  1
M  END
> <Name>
Molecule5846

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5925

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
181.31772

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5848
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  2
  9 11  1
M  END
> <Name>
Molecule5848

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5927

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.15062

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5857
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.5849    4.8637    0.0000 O   0  0  0
    3.1918    3.8285    0.0000 C   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.0746    1.1530    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 N   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  8 13  1
 13 14  2
  5 14  1
 14 15  1
  3 15  1
M  END
> <Name>
Molecule5857

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5936

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.22059

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5858
  MOLSOFT 08121118112D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -6.2488    8.0983    0.0000 C   0  0  0
   -5.2087    7.4998    0.0000 C   0  0  0
   -5.2057    5.9989    0.0000 N   0  0  0
   -6.5026    5.2436    0.0000 C   0  0  0
   -6.4988    4.0436    0.0000 C   0  0  0
   -3.9048    5.2504    0.0000 C   0  0  0
   -3.9017    3.7496    0.0000 C   0  0  0
   -2.6009    3.0010    0.0000 N   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.6009   -3.0010    0.0000 C   0  0  0
   -3.9017   -3.7496    0.0000 O   0  0  0
   -3.9048   -5.2504    0.0000 S   0  0  0
   -4.9449   -5.8489    0.0000 O   0  0  0
   -2.8666   -5.8522    0.0000 O   0  0  0
   -3.9067   -6.4504    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 S   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 15 17  2
 15 18  1
 12 19  1
 19 20  1
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 21 26  1
 26 27  1
 27 28  2
 27 29  1
  9 29  1
 19 29  2
M  END
> <Name>
Molecule5858

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5937

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
434.57213

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5859
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -4.7428   -1.1993    0.0000 O   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -2.5225   -2.8202    0.0000 N   0  3  0
   -3.5737   -3.3991    0.0000 O   0  0  0
   -1.4959   -3.4415    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
 11 12  1
 12 13  1
  5 13  1
 13 14  2
  2 14  1
 14 15  1
 15 16  2
 15 17  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule5859

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5938

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
228.20352

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5863
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 Cl  0  0  0
    5.2030   -1.5008    0.0000 N   0  0  0
    6.2431   -2.0994    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
  6 11  1
 11 12  2
M  END
> <Name>
Molecule5863

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5942

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.61614

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5866
  MOLSOFT 08121118112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.6384   -0.9011    0.0000 C   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    2.5984   -2.7004    0.0000 C   0  0  0
    3.6377   -2.1009    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 P   0  0  0
   -3.8969   -0.4545    0.0000 O   0  0  0
   -5.2003    1.4932    0.0000 O   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.8007    1.4864    0.0000 C   0  0  0
   -9.0971    0.7319    0.0000 C   0  0  0
   -9.0919   -0.7681    0.0000 C   0  0  0
   -7.7903   -1.5136    0.0000 C   0  0  0
   -6.4939   -0.7591    0.0000 C   0  0  0
   -2.5738   -0.0191    0.0000 O   0  0  0
   -2.5724   -1.5199    0.0000 C   0  0  0
   -1.2742   -2.2714    0.0000 C   0  0  0
   -1.2758   -3.7714    0.0000 C   0  0  0
   -2.5757   -4.5200    0.0000 C   0  0  0
   -3.8739   -3.7686    0.0000 C   0  0  0
   -3.8723   -2.2686    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 10 19  1
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 20 25  1
  8 26  1
 26 27  2
  5 27  1
M  END
> <Name>
Molecule5866

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5945

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
382.38938

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5870
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.8611    2.8514    0.0000 O   0  0  0
    3.9000    2.2507    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    2.5732    1.5119    0.0000 C   0  0  0
    1.5350    0.9101    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.5986   -1.5008    0.0000 C   0  0  0
    1.5591   -2.1005    0.0000 Br  0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  1
  7  8  1
  3  9  1
  9 10  1
 10 11  1
M  END
> <Name>
Molecule5870

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5949

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
289.99286

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5872
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -6.5019    3.8721    0.0000 O   0  0  0
   -6.8378    2.7201    0.0000 S   0  0  0
   -8.0036    2.4354    0.0000 O   0  0  0
   -7.6674    3.5871    0.0000 O   0  0  0
   -5.7998    1.6362    0.0000 O   0  0  0
   -4.3418    1.9923    0.0000 C   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  7 20  1
 20 21  1
 10 21  1
 21 22  2
 13 22  1
 17 22  1
M  END
> <Name>
Molecule5872

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5951

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
312.33977

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5876
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2928    2.6973    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
 11 12  1
M  END
> <Name>
Molecule5876

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5956

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
156.22368

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5880
  MOLSOFT 08121118112D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.5984   -2.7004    0.0000 C   0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0
    1.5595   -2.1002    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  3
   -5.2024    2.6932    0.0000 O   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.5395    1.3388    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8990   -0.7508    0.0000 C   0  0  0
    5.1976   -1.5016    0.0000 C   0  0  0
    6.4971   -0.7525    0.0000 C   0  0  0
    6.4980    0.7475    0.0000 C   0  0  0
    7.7967    1.4998    0.0000 O   0  0  0
    7.7955    3.0006    0.0000 C   0  0  0
    9.0942    3.7529    0.0000 C   0  0  3
   10.1341    3.1541    0.0000 O   0  0  0
    9.0930    5.2537    0.0000 C   0  0  0
   10.1314    5.8552    0.0000 Cl  0  0  0
    5.1995    1.4984    0.0000 C   0  0  0
    3.9000    0.7492    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
 10  9  1
 10 11  1
 10 12  1
 12 13  1
  7 14  1
 14 15  2
  4 15  1
  2 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  1
 22 21  1
 22 23  1
 22 24  1
 24 25  1
 19 26  1
 26 27  2
 16 27  1
M  END
> <Name>
Molecule5880

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5960

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
413.33473

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5881
  MOLSOFT 08121118112D

 18 21  0  0  0  0  0  0  0  0999 V2000
    3.2968    3.7367    0.0000 O   0  0  0
    3.3032    2.5367    0.0000 C   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    4.5625    0.3285    0.0000 C   0  0  0
    2.0440    0.3467    0.0000 C   0  0  0
    2.0440    1.7885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  0
    0.8030   -0.3650    0.0000 C   0  0  0
    0.8212   -1.8067    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  2  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  5 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
  9 18  1
 13 18  1
M  END
> <Name>
Molecule5881

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5961

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
232.27658

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5883
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.8365   -3.7777    0.0000 C   0  0  0
    2.7343   -2.9815    0.0000 N   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  0
    4.9531   -1.9978    0.0000 N   0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0
    4.2567    0.5852    0.0000 N   0  0  0
    5.3963    0.9614    0.0000 O   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  5  8  2
  2  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
M  END
> <Name>
Molecule5883

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5963

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.19796

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5884
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -4.3975    1.2905    0.0000 C   0  0  0
   -4.3975    0.0905    0.0000 C   0  0  3
   -5.5738    0.7963    0.0000 C   0  0  0
   -6.7501    0.0905    0.0000 C   0  0  0
   -6.7501   -1.2487    0.0000 C   0  0  0
   -5.5738   -1.9183    0.0000 C   0  0  3
   -4.5199   -2.4921    0.0000 C   0  0  0
   -4.3975   -1.2487    0.0000 C   0  0  3
   -3.2212   -1.9183    0.0000 C   0  0  0
   -2.0268   -1.2487    0.0000 C   0  0  0
   -2.0268    0.0905    0.0000 C   0  0  3
   -0.8505    0.7963    0.0000 C   0  0  0
   -0.8505    2.1535    0.0000 C   0  0  3
   -1.4568    1.1179    0.0000 O   0  0  0
   -2.0268    2.8231    0.0000 C   0  0  0
   -3.2212    2.1535    0.0000 C   0  0  0
   -3.2212    0.7963    0.0000 C   0  0  3
    1.0134    1.0315    0.0000 C   0  0  0
    2.1658    1.3662    0.0000 C   0  0  0
    0.0000   -0.9953    0.0000 C   0  0  3
    0.3634   -2.1390    0.0000 O   0  0  0
   -6.8737   -2.6258    0.0000 C   0  0  0
   -7.9132   -2.0262    0.0000 O   0  0  0
   -6.8736   -3.8258    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  2  8  1
  8  9  1
  9 10  1
 11 10  1
 11 12  1
 13 12  1
 13 14  1
 13 15  1
 15 16  1
 17 16  1
  2 17  1
 11 17  1
 13 18  1
 18 19  2
 20 18  1
 11 20  1
 20 21  1
  6 22  1
 22 23  2
 22 24  1
M  END
> <Name>
Molecule5884

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5964

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
334.4498

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
12

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5886
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  1
  5  7  2
  7  8  1
  7  9  1
  9 10  1
  9 11  2
  2 11  1
 11 12  1
M  END
> <Name>
Molecule5886

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5966

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
266.33654

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5887
  MOLSOFT 08121118112D

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 O   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.5393    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
M  END
> <Name>
Molecule5887

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5967

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
234.33398

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5888
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.0330   -4.0684    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.4530   -2.0330    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  5 13  2
  8 13  1
M  END
> <Name>
Molecule5888

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5968

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
192.28068

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5890
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -2.3272    3.6028    0.0000 N   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 N   0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  3 12  1
  7 12  2
M  END
> <Name>
Molecule5890

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5970

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
161.16397

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5895
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
    2.5987    1.5004    0.0000 C   0  0  0
    3.8991    0.7525    0.0000 C   0  0  0
    5.1969    1.5046    0.0000 C   0  0  0
    5.1945    3.0046    0.0000 C   0  0  0
    3.8943    3.7525    0.0000 C   0  0  0
    2.5964    3.0004    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
  3 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
M  CHG  2   8   1  10  -1
M  END
> <Name>
Molecule5895

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5975

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
215.20476

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5897
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.7876   -1.5212    0.0000 N   0  0  0
   -7.7802   -3.0220    0.0000 C   0  0  0
   -8.8161   -3.6277    0.0000 O   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  2
 11 15  1
 15 16  2
  8 16  1
  6 17  1
 17 18  1
 17 19  2
  2 19  1
M  END
> <Name>
Molecule5897

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5977

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
316.56711

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5904
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -0.9991    2.7132    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 S   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    3.7889    0.0269    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  8 10  2
 10 11  1
  2 11  1
  6 11  2
M  END
> <Name>
Molecule5904

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5984

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.22752

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5905
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    6.7356    2.5958    0.0000 C   0  0  0
    6.2225    1.5111    0.0000 C   0  0  0
    7.0761    0.2776    0.0000 C   0  0  0
    6.4347   -1.0784    0.0000 C   0  0  0
    4.9397   -1.2009    0.0000 C   0  0  0
    4.0896    0.0290    0.0000 C   0  0  0
    4.7275    1.3885    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  6  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
  8 16  2
M  END
> <Name>
Molecule5905

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5985

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
209.24324

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5909
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    5.3415    1.7397    0.0000 C   0  0  0
    4.5407    0.8460    0.0000 C   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.0464    3.5682    0.0000 N   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  8 13  1
 13 14  2
 14 15  1
 15 16  2
  3 16  1
  7 16  1
M  END
> <Name>
Molecule5909

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
5990

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
212.25048

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5910
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 F   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 F   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    2.8608    1.3502    0.0000 F   0  0  0
    3.9000    1.9500    0.0000 F   0  0  0
    5.2000    0.0000    0.0000 C   0  0  3
    5.2000   -1.2000    0.0000 F   0  0  0
    6.2394    0.5997    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  5  7  1
  8  5  1
  8  9  1
  8 10  1
M  END
> <Name>
Molecule5910

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5991

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
184.49239

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5911
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 Cl  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  1
  8 10  2
 10 11  1
 10 12  1
 12 13  1
 12 14  2
  5 14  1
 14 15  1
M  END
> <Name>
Molecule5911

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5992

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
345.26454

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5912
  MOLSOFT 08121118112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.9616   -2.2794    0.0000 C   0  0  0
    6.3513   -1.2462    0.0000 O   0  0  0
    4.8506   -1.2602    0.0000 C   0  0  0
    4.2606   -2.3052    0.0000 O   0  0  0
    4.0872    0.0320    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -3.6187   -1.4919    0.0000 O   0  0  0
   -3.6267   -2.9927    0.0000 S   0  0  0
   -2.5905   -3.5979    0.0000 O   0  0  0
   -2.5844   -2.3981    0.0000 O   0  0  0
   -4.9300   -3.7369    0.0000 C   0  0  0
   -4.9371   -5.2369    0.0000 C   0  0  0
   -6.2397   -5.9808    0.0000 C   0  0  0
   -7.5351   -5.2246    0.0000 C   0  0  0
   -8.5772   -5.8197    0.0000 F   0  0  0
   -7.5280   -3.7247    0.0000 C   0  0  0
   -6.2255   -2.9808    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  2
 13 15  2
 13 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 19 21  1
 21 22  2
 16 22  1
 11 23  1
 23 24  2
  8 24  1
 24 25  1
  6 25  2
M  END
> <Name>
Molecule5912

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5993

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
365.33628

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5913
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.6003   -1.4978    0.0000 O   0  0  0
   -3.6387   -0.8963    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  1
  9 10  1
  8 11  2
  3 11  1
 11 12  1
M  END
> <Name>
Molecule5913

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5994

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
168.19308

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5914
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.2450   -6.3255    0.0000 Cl  0  0  0
    6.0699   -6.0824    0.0000 C   0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.4530   -2.0330    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    2.1812    2.6271    0.0000 C   0  0  0
    1.3808    3.5211    0.0000 O   0  0  0
    3.6500    2.9355    0.0000 C   0  0  0
    4.1182    4.3614    0.0000 C   0  0  0
    5.5870    4.6698    0.0000 C   0  0  0
    5.9614    5.8100    0.0000 Cl  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  1
 14 15  1
 15 16  1
 10 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
  8 22  1
 17 22  1
M  END
> <Name>
Molecule5914

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5995

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
359.27074

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5915
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000   -0.4500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 Cl  0  0  0
    2.3394    0.1503    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
M  END
> <Name>
Molecule5915

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
5996

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
112.98574

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
5

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5920
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -2.5030   -2.5190    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 N   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  3
   -1.2274   -0.6045    0.0000 C   0  0  3
    0.0000   -1.3190    0.0000 N   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -4.7428    1.4191    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  6  5  1
  6  7  1
  7  2  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  6 14  1
  9 14  1
  4 15  1
M  END
> <Name>
Molecule5920

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6001

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
199.25172

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5921
  MOLSOFT 08121118112D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.7791    3.6578    0.0000 C   0  0  0
    3.8644    2.4608    0.0000 C   0  0  0
    2.6200    1.6200    0.0000 C   0  0  0
    1.5300    2.2500    0.0000 C   0  0  0
    0.0800    1.6900    0.0000 C   0  0  3
    0.1001    0.4902    0.0000 C   0  0  0
   -1.2700    2.1600    0.0000 C   0  0  3
   -2.3695    2.6407    0.0000 C   0  0  0
   -0.2587    2.8059    0.0000 O   0  0  0
   -2.5600    1.4700    0.0000 C   0  0  0
   -3.5943    2.0784    0.0000 O   0  0  0
   -2.5400    0.2400    0.0000 O   0  0  0
   -1.4200   -0.7900    0.0000 C   0  0  0
   -1.3900   -2.4900    0.0000 C   0  0  0
   -2.2900   -3.8500    0.0000 C   0  0  0
   -1.2400   -5.0900    0.0000 C   0  0  0
    0.3000   -4.4700    0.0000 N   0  3  3
    0.3672   -5.6681    0.0000 C   0  0  0
    1.8500   -4.9000    0.0000 C   0  0  0
    2.7300   -3.4500    0.0000 C   0  0  0
    1.6800   -2.2700    0.0000 C   0  0  3
    1.5700   -0.8500    0.0000 O   0  0  0
    2.6500    0.0600    0.0000 C   0  0  0
    3.7429   -0.4355    0.0000 O   0  0  0
    0.1600   -2.8900    0.0000 C   0  0  3
    0.0792   -1.6927    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  5  4  1
  5  6  1
  5  7  1
  7  8  1
  7  9  1
  7 10  1
 10 11  2
 10 12  1
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 17 16  1
 17 18  1
 17 19  1
 19 20  1
 21 20  1
 21 22  1
 22 23  1
  3 23  1
 23 24  2
 21 25  1
 25 14  1
 17 25  1
 25 26  1
M  CHG  1  17   1
M  END
> <Name>
Molecule5921

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6002

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
366.42871

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5923
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -5.1933    2.7032    0.0000 O   0  0  0
   -5.1950    1.5032    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 O   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    2.6015   -2.7002    0.0000 O   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    4.9360    1.3500    0.0000 O   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 10 17  1
 17 18  1
 18 19  2
 18 20  1
  7 20  1
 20 21  2
  3 21  1
M  END
> <Name>
Molecule5923

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6004

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
286.23629

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5926
  MOLSOFT 08121118112D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -3.9579   -3.4569    0.0000 C   0  0  0
   -4.9980   -2.8585    0.0000 C   0  0  0
   -6.0362   -3.4604    0.0000 O   0  0  0
   -4.9998   -1.3577    0.0000 N   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -4.9998    1.5775    0.0000 O   0  0  0
   -4.9980    3.0784    0.0000 C   0  0  0
   -3.9579    3.6768    0.0000 O   0  0  0
   -6.2964    3.8312    0.0000 C   0  0  0
   -6.2968    5.3312    0.0000 C   0  0  0
   -7.5960    6.0809    0.0000 C   0  0  0
   -8.8949    5.3307    0.0000 C   0  0  0
   -8.8946    3.8307    0.0000 C   0  0  0
   -7.5954    3.0809    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
  7 15  2
 15 16  1
 16 17  2
  5 17  1
 17 18  1
 18 19  1
 19 20  2
 19 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 21 26  1
M  END
> <Name>
Molecule5926

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6007

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
343.37528

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5928
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.1470   -3.3397    0.0000 O   0  0  0
    1.6332   -2.2426    0.0000 C   0  0  0
    2.8264   -2.1154    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  3
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 S   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0
   -1.6332   -2.2426    0.0000 N   0  0  0
   -2.8264   -2.1154    0.0000 O   0  0  0
  1  2  1
  2  3  2
  4  2  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  4  8  1
  8  9  1
  9 10  2
M  END
> <Name>
Molecule5928

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6009

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
162.16703

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5931
  MOLSOFT 08121118112D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.4426   -7.1263    0.0000 C   0  0  0
    1.2171   -5.9477    0.0000 N   0  0  0
    0.0835   -5.5540    0.0000 C   0  0  0
    2.3520   -4.9657    0.0000 C   0  0  0
    3.4856   -5.3593    0.0000 O   0  0  0
    2.0706   -3.4942    0.0000 C   0  0  0
    3.1059   -2.4034    0.0000 N   0  0  0
    2.3849   -1.0353    0.0000 C   0  0  0
    3.0874    0.3143    0.0000 C   0  0  0
    2.4219    1.7563    0.0000 N   0  0  0
    0.9429    2.0521    0.0000 C   0  0  0
    0.5151    3.4906    0.0000 C   0  0  0
    1.5174    4.6060    0.0000 C   0  0  0
    1.0544    6.0327    0.0000 C   0  0  0
   -0.4127    6.3451    0.0000 C   0  0  0
   -1.4168    5.2308    0.0000 C   0  0  0
   -0.9538    3.8040    0.0000 C   0  0  0
   -1.7573    2.9127    0.0000 Cl  0  0  0
    0.0000    1.1277    0.0000 C   0  0  0
   -1.3126    1.8857    0.0000 C   0  0  0
   -2.6437    1.1277    0.0000 C   0  0  0
   -3.6812    1.7308    0.0000 Cl  0  0  0
   -2.6437   -0.3882    0.0000 C   0  0  0
   -1.3126   -1.1462    0.0000 C   0  0  0
    0.0000   -0.3882    0.0000 C   0  0  0
    0.8689   -1.3311    0.0000 N   0  0  0
    0.6840   -2.8471    0.0000 N   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 17 18  1
 11 19  1
 19 20  2
 20 21  1
 21 22  1
 21 23  2
 23 24  1
 24 25  2
 19 25  1
 25 26  1
  8 26  1
 26 27  1
  6 27  2
M  END
> <Name>
Molecule5931

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6012

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
400.26129

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5933
  MOLSOFT 08121118112D

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
    9.0999    1.9500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 O   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 O   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   16.8999    1.9500    0.0000 O   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.7998    0.0000    0.0000 C   0  0  0
   22.0998    0.7500    0.0000 C   0  0  0
   23.3998    0.0000    0.0000 C   0  0  0
   24.6998    0.7500    0.0000 C   0  0  0
   25.7392    0.1503    0.0000 C   0  0  0
   13.0030   -1.5008    0.0000 O   0  0  0
   14.3038   -2.2494    0.0000 C   0  0  0
   15.3420   -1.6476    0.0000 O   0  0  0
   14.3069   -3.7502    0.0000 C   0  0  0
   15.6077   -4.4988    0.0000 C   0  0  0
   15.6108   -5.9996    0.0000 C   0  0  0
   16.9116   -6.7482    0.0000 C   0  0  0
   16.9147   -8.2490    0.0000 C   0  0  0
   18.2155   -8.9975    0.0000 C   0  0  0
   18.2180  -10.1975    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 15 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  1
 12 24  1
 24 25  1
 25 26  2
 25 27  1
 27 28  1
 28 29  1
 29 30  1
 30 31  1
 31 32  1
 32 33  1
M  END
> <Name>
Molecule5933

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6014

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
470.68229

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5938
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -2.8664    3.6008    0.0000 C   0  0  0
   -3.9067    3.0027    0.0000 C   0  0  0
   -4.9447    3.6050    0.0000 O   0  0  0
   -3.9091    1.5019    0.0000 N   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  8 13  1
 13 14  2
  5 14  1
M  END
> <Name>
Molecule5938

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6019

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
186.2099

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5943
  MOLSOFT 08121118112D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.2387   -0.8917    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 N   0  0  0
    3.8995    0.7554    0.0000 C   0  0  0
    4.9385    1.3557    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0
   -1.3092    5.2494    0.0000 C   0  0  0
   -2.6108    5.9949    0.0000 C   0  0  0
   -3.9073    5.2404    0.0000 C   0  0  0
   -4.9486    5.8368    0.0000 N   0  0  0
   -3.9021    3.7404    0.0000 C   0  0  0
   -2.6005    2.9949    0.0000 C   0  0  0
   -5.1977    2.9828    0.0000 C   0  0  0
   -6.2400    3.5774    0.0000 O   0  0  0
   -5.1903    1.4820    0.0000 N   0  0  0
   -6.4859    0.7245    0.0000 C   0  0  0
   -6.4801   -0.4755    0.0000 C   0  0  0
   -3.8882    0.7357    0.0000 C   0  0  0
   -3.8837   -0.4643    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  2
 12 18  1
 17 19  1
 19 20  2
 19 21  1
 21 22  1
 22 23  1
 21 24  1
 24 25  1
 10 26  2
 26 27  1
 27 28  2
  8 28  1
 28 29  1
M  END
> <Name>
Molecule5943

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6024

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
396.52577

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5944
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.8509   -5.8560    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  3
    4.9292   -5.8600    0.0000 Cl  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
M  END
> <Name>
Molecule5944

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6025

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.66137

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5946
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0
   -1.3092    5.2494    0.0000 C   0  0  0
   -2.6108    5.9949    0.0000 C   0  0  0
   -3.9073    5.2404    0.0000 C   0  0  0
   -4.9486    5.8368    0.0000 N   0  0  0
   -3.9021    3.7404    0.0000 C   0  0  0
   -2.6005    2.9949    0.0000 C   0  0  0
    1.2953    3.7535    0.0000 C   0  0  0
    1.2948    5.2536    0.0000 C   0  0  0
    2.5936    6.0040    0.0000 C   0  0  0
    3.8929    5.2545    0.0000 C   0  0  0
    4.9319    5.8549    0.0000 N   0  0  0
    3.8935    3.7545    0.0000 C   0  0  0
    2.5947    3.0040    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  4  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 13 15  1
 15 16  2
 10 16  1
  9 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 20 22  1
 22 23  2
 17 23  1
M  END
> <Name>
Molecule5946

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6027

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
303.40084

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5947
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.5291   -1.3672    0.0000 N   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -5.1821   -3.0099    0.0000 C   0  0  0
   -4.1399   -3.6048    0.0000 O   0  0  0
   -6.2181   -3.6153    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
  7 13  1
 12 14  1
 14 15  2
 14 16  1
  5 17  1
 17 18  2
  2 18  1
 18 19  1
 19 20  2
 19 21  1
M  END
> <Name>
Molecule5947

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6028

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
286.28265

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5948
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -5.9662    3.1317    0.0000 C   0  0  0
   -4.9300    3.7369    0.0000 C   0  0  0
   -4.9364    4.9369    0.0000 O   0  0  0
   -3.6267    2.9927    0.0000 O   0  0  0
   -3.6187    1.4919    0.0000 C   0  0  3
   -4.9162    0.7376    0.0000 C   0  0  0
   -5.9576    1.3338    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  5  4  1
  5  6  1
  6  7  2
  5  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 11 15  1
 15 16  2
  8 16  1
M  END
> <Name>
Molecule5948

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6029

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
220.22128

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5952
  MOLSOFT 08121118112D

 22 26  0  0  0  0  0  0  0  0999 V2000
   -2.6248    4.0188    0.0000 O   0  0  0
   -1.5564    3.4724    0.0000 C   0  0  0
   -1.4799    1.9731    0.0000 C   0  0  0
   -2.8039    1.2462    0.0000 C   0  0  0
   -2.8039    0.0000    0.0000 C   0  0  0
   -4.1021   -0.9606    0.0000 C   0  0  0
   -5.4002    0.0000    0.0000 C   0  0  0
   -6.7243   -0.9606    0.0000 C   0  0  0
   -6.7243   -2.4405    0.0000 C   0  0  0
   -5.4002   -3.2193    0.0000 C   0  0  0
   -4.1021   -2.4405    0.0000 C   0  0  0
   -2.8039   -3.2193    0.0000 C   0  0  0
   -1.4799   -2.4405    0.0000 C   0  0  0
    0.0000   -3.2193    0.0000 C   0  0  0
    1.0645   -2.4405    0.0000 C   0  0  0
    1.0645   -0.9606    0.0000 C   0  0  0
    2.3626    0.0000    0.0000 C   0  0  0
    2.3626    1.2462    0.0000 C   0  0  0
    1.0645    1.9731    0.0000 C   0  0  0
    0.0000    1.2462    0.0000 C   0  0  0
    0.0000    0.0000    0.0000 C   0  0  0
   -1.4799   -0.9606    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
  6 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
  3 20  1
 20 21  1
 16 21  1
 21 22  2
  5 22  1
 13 22  1
M  END
> <Name>
Molecule5952

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6033

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
282.33525

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5955
  MOLSOFT 08121118112D

 44 47  0  0  0  0  0  0  0  0999 V2000
    1.9313   21.1758    0.0000 C   0  0  0
    1.0159   20.4000    0.0000 C   0  0  0
    1.2828   18.9231    0.0000 C   0  0  0
    0.5388   17.6196    0.0000 C   0  0  0
    1.2948   16.3231    0.0000 C   0  0  0
    0.5508   15.0197    0.0000 C   0  0  0
    1.3068   13.7232    0.0000 C   0  0  0
    0.5628   12.4197    0.0000 C   0  0  0
    1.3188   11.1232    0.0000 C   0  0  0
    0.5747    9.8198    0.0000 C   0  0  0
    1.3307    8.5233    0.0000 C   0  0  0
    0.5867    7.2198    0.0000 C   0  0  0
    1.3427    5.9233    0.0000 C   0  0  0
    0.5987    4.6199    0.0000 C   0  0  0
   -0.6013    4.6144    0.0000 O   0  0  0
    1.3547    3.3234    0.0000 O   0  0  0
    0.6100    2.0200    0.0000 C   0  0  3
   -0.5200    1.1200    0.0000 C   0  0  3
   -1.6338    1.5666    0.0000 C   0  0  0
   -0.3100   -0.4200    0.0000 C   0  0  3
   -1.3953    0.0919    0.0000 O   0  0  0
    1.0700   -0.9900    0.0000 C   0  0  3
    1.5500   -2.4600    0.0000 C   0  0  0
    0.7100   -3.7400    0.0000 C   0  0  0
    1.4664   -5.0380    0.0000 C   0  0  0
    0.8713   -6.0800    0.0000 O   0  0  0
   -0.8100   -3.8500    0.0000 C   0  0  0
   -1.8400   -2.7400    0.0000 C   0  0  3
   -2.2142   -3.8802    0.0000 O   0  0  0
   -1.6200   -1.2300    0.0000 C   0  0  3
   -3.0300   -0.5200    0.0000 C   0  0  0
   -4.0700   -1.6400    0.0000 C   0  0  0
   -5.2586   -1.4748    0.0000 C   0  0  0
   -3.3600   -3.0300    0.0000 C   0  0  0
   -3.8874   -4.1079    0.0000 O   0  0  0
    2.2900    0.0000    0.0000 C   0  0  3
    3.4900    0.9300    0.0000 C   0  0  0
    3.9460    2.0400    0.0000 C   0  0  0
    4.2466   -0.0014    0.0000 C   0  0  0
    2.0600    1.4800    0.0000 C   0  0  3
    0.5561    1.4659    0.0000 O   0  0  0
   -0.2195    2.7508    0.0000 C   0  0  0
   -1.4193    2.7281    0.0000 O   0  0  0
    0.3605    3.8013    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 14 16  1
 17 16  1
 17 18  1
 18 19  1
 18 20  1
 20 21  1
 20 22  1
 22 23  1
 23 24  2
 24 25  1
 25 26  1
 24 27  1
 28 27  1
 28 29  1
 28 30  1
 20 30  1
 30 31  1
 31 32  2
 32 33  1
 32 34  1
 28 34  1
 34 35  2
 22 36  1
 36 37  1
 37 38  1
 37 39  1
 40 37  1
 17 40  1
 36 40  1
 40 41  1
 41 42  1
 42 43  2
 42 44  1
M  END
> <Name>
Molecule5955

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6036

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
616.82504

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5957
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -2.3272    3.6028    0.0000 O   0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  3 12  1
  7 12  1
M  END
> <Name>
Molecule5957

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6040

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
157.16868

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5960
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -3.0008    0.0000 S   0  0  0
    1.0394   -3.6005    0.0000 O   0  0  0
    1.0391   -2.4007    0.0000 O   0  0  0
   -1.2993   -3.7521    0.0000 C   0  0  0
   -1.2983   -5.2521    0.0000 C   0  0  0
   -2.5969   -6.0029    0.0000 C   0  0  0
   -2.5961   -7.2029    0.0000 Cl  0  0  0
   -3.8964   -5.2537    0.0000 C   0  0  0
   -3.8973   -3.7537    0.0000 C   0  0  0
   -4.9370   -3.1544    0.0000 Cl  0  0  0
   -2.5988   -3.0029    0.0000 C   0  0  0
   -2.5995   -1.8029    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  2  9  1
  9 10  1
 10 11  2
 10 12  2
 10 13  1
 13 14  2
 14 15  1
 15 16  1
 15 17  2
 17 18  1
 18 19  1
 18 20  2
 13 20  1
 20 21  1
M  END
> <Name>
Molecule5960

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6043

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
388.05064

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5961
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    5.0690    0.4609    0.0000 C   0  0  0
    5.6530   -0.5811    0.0000 C   0  0  0
    7.1459   -0.6002    0.0000 C   0  0  0
    7.8758   -1.9027    0.0000 N   0  0  0
    9.3696   -1.9187    0.0000 C   0  0  0
   10.1312   -0.6335    0.0000 C   0  0  3
    9.5455    0.4074    0.0000 O   0  0  0
   11.6250   -0.6495    0.0000 C   0  0  0
    7.1129   -3.1860    0.0000 C   0  0  0
    7.6968   -4.2280    0.0000 O   0  0  0
    5.6199   -3.1669    0.0000 N   0  0  0
    4.8900   -1.8645    0.0000 C   0  0  0
    3.6956   -1.8492    0.0000 O   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  4  9  1
  9 10  2
  9 11  1
 11 12  1
  2 12  1
 12 13  2
  8 15  1
 14 15  2
 14 16  2
M  CHG  2  14   1  16  -1
M  END
> <Name>
Molecule5961

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6044

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
225.20464

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5965
  MOLSOFT 08121118112D

 15 14  0  0  0  0  0  0  0  0999 V2000
    9.3919    0.4118    0.0000 O   0  0  0
   10.0020   -0.6724    0.0000 C   0  0  3
   11.5578   -0.6891    0.0000 C   0  0  0
    9.2088   -2.0110    0.0000 C   0  0  3
    9.8188   -3.0951    0.0000 O   0  0  0
    7.6530   -1.9942    0.0000 C   0  0  3
    7.0429   -0.9100    0.0000 O   0  0  0
    6.8598   -3.3327    0.0000 C   0  0  3
    7.4698   -4.4169    0.0000 O   0  0  0
    5.3039   -3.3160    0.0000 C   0  0  0
    4.6697   -4.3863    0.0000 O   0  0  0
    4.6938   -2.2318    0.0000 O   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  4  6  1
  6  7  1
  6  8  1
  8  9  1
  8 10  1
 10 11  2
 10 12  1
  3 14  1
 13 14  2
 13 15  2
M  CHG  2  13   1  15  -1
M  END
> <Name>
Molecule5965

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6048

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
221.16804

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5966
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    7.7999   -1.2000    0.0000 C   0  0  0
    6.7608   -0.6002    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 O   0  0  0
   10.1394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  7  9  1
  7 10  1
 10 11  1
M  END
> <Name>
Molecule5966

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6049

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
160.21413

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5967
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    0.0037    2.7002    0.0000 O   0  5  0
    0.0000    1.5002    0.0000 N   0  3  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 N   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 10 15  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule5967

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6050

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
196.20472

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5971
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6388   -2.1014    0.0000 C   0  0  0
    2.6000   -1.5007    0.0000 C   0  0  0
    1.5606   -2.1004    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000    1.2000    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    1.3000    1.9500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    4.9394    0.1503    0.0000 O   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
  1  2  1
  2  3  1
  4  2  1
  4  5  1
  4  6  1
  6  7  1
  6  8  1
  4  9  1
  9 10  2
  9 11  1
M  END
> <Name>
Molecule5971

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6054

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
162.18366

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5973
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.0255   -3.3529    0.0000 N   0  0  0
    2.9374   -2.5729    0.0000 C   0  0  0
    4.0687   -2.9729    0.0000 O   0  0  0
    2.6690   -1.1314    0.0000 C   0  0  3
    3.3508    0.0290    0.0000 O   0  0  0
    2.6690    1.2040    0.0000 C   0  0  3
    1.2910    1.2040    0.0000 C   0  0  3
    1.9166    2.2280    0.0000 O   0  0  0
    0.6092    0.0290    0.0000 N   0  0  0
    1.2910   -1.1314    0.0000 C   0  0  0
    0.6949   -2.1729    0.0000 O   0  0  0
   -0.1892    1.1706    0.0000 C   0  0  0
   -0.9098   -0.1449    0.0000 C   0  0  0
   -2.4094   -0.1787    0.0000 C   0  0  0
   -3.1884    1.1032    0.0000 C   0  0  0
   -2.4678    2.4187    0.0000 C   0  0  0
   -0.9682    2.4525    0.0000 C   0  0  0
  1  2  1
  2  3  2
  4  2  1
  4  5  1
  6  5  1
  4  6  1
  6  7  1
  7  8  1
  7  9  1
  9 10  1
  4 10  1
 10 11  2
  7 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
M  END
> <Name>
Molecule5973

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6056

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
234.2081

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5974
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -1.2777    5.9976    0.0000 C   0  0  0
   -1.2688    7.4976    0.0000 C   0  0  0
   -2.5634    8.2553    0.0000 C   0  0  0
   -3.8669    7.5130    0.0000 C   0  0  0
   -3.8757    6.0130    0.0000 C   0  0  0
   -4.9185    5.4192    0.0000 Cl  0  0  0
   -2.5576    9.7561    0.0000 N   0  3  0
   -3.5941   10.3608    0.0000 O   0  0  0
   -1.5159   10.3517    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
  2 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 19 20  1
 17 21  1
 21 22  2
 21 23  1
M  CHG  2  21   1  23  -1
M  END
> <Name>
Molecule5974

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6057

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
327.7219

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule5975
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -6.1357    0.4841    0.0000 C   0  0  0
   -5.7998    1.6362    0.0000 C   0  0  0
   -6.6298    2.5028    0.0000 O   0  0  0
   -4.3418    1.9923    0.0000 N   0  0  0
   -3.3035    0.9078    0.0000 C   0  0  0
   -3.7574   -0.5043    0.0000 C   0  0  0
   -2.7487   -1.6391    0.0000 C   0  0  0
   -1.2861   -1.2609    0.0000 C   0  0  0
    0.0000   -2.3956    0.0000 C   0  0  0
    1.2104   -2.0174    0.0000 C   0  0  0
    1.6643   -0.5800    0.0000 C   0  0  0
    3.1270    0.0000    0.0000 C   0  0  0
    3.5809    1.2104    0.0000 C   0  0  0
    2.5722    2.3452    0.0000 C   0  0  0
    2.9217    3.4932    0.0000 O   0  0  0
    1.1096    1.9670    0.0000 C   0  0  0
    0.0504    3.1017    0.0000 C   0  0  0
   -1.3870    2.7235    0.0000 C   0  0  0
   -1.8409    1.2861    0.0000 C   0  0  0
   -0.8322    0.1513    0.0000 C   0  0  0
    0.6052    0.5296    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 17 18  1
 18 19  2
  5 19  1
 19 20  1
  8 20  1
 20 21  2
 11 21  1
 16 21  1
M  END
> <Name>
Molecule5975

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6058

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
275.30131

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5978
  MOLSOFT 08121118112D

  5  5  0  0  0  0  0  0  0  0999 V2000
    0.7500   -1.0323    0.0000 O   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  1  5  1
M  END
> <Name>
Molecule5978

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6061

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
68.07396

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5980
  MOLSOFT 08121118112D

 26 25  0  0  0  0  0  0  0  0999 V2000
   15.5999   -1.2000    0.0000 N   0  0  0
   15.5999    0.0000    0.0000 C   0  0  3
   14.2999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   11.6999    1.9500    0.0000 O   0  0  0
   10.3999    0.0000    0.0000 N   0  0  0
    9.0999    0.7500    0.0000 C   0  0  3
    7.7999    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 S   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    9.0968    2.2508    0.0000 C   0  0  0
   10.1350    2.8526    0.0000 O   0  0  0
    7.7960    2.9994    0.0000 N   0  0  0
    7.7929    4.5002    0.0000 C   0  0  0
    6.4921    5.2488    0.0000 C   0  0  0
    6.4896    6.4488    0.0000 O   0  0  0
    5.4539    4.6470    0.0000 O   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   17.9393    0.1503    0.0000 O   0  0  0
   16.8999    1.9500    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  8  7  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  1
 14 15  1
 15 16  1
  8 17  1
 17 18  2
 17 19  1
 19 20  1
 20 21  1
 21 22  2
 21 23  1
  2 24  1
 24 25  2
 24 26  1
M  END
> <Name>
Molecule5980

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6063

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
394.40078

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5982
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -3.9579   -3.4569    0.0000 C   0  0  0
   -4.9980   -2.8585    0.0000 C   0  0  0
   -6.0362   -3.4604    0.0000 O   0  0  0
   -4.9998   -1.3577    0.0000 N   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -4.9998    1.5775    0.0000 O   0  0  0
   -4.9980    3.0784    0.0000 C   0  0  0
   -6.0362    3.6803    0.0000 O   0  0  0
   -3.9579    3.6768    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
  7 15  2
 15 16  1
 16 17  2
  5 17  1
 17 18  1
 18 19  1
 19 20  2
 19 21  1
M  END
> <Name>
Molecule5982

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6065

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
281.3059

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5986
  MOLSOFT 08121118112D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -2.5563    9.4552    0.0000 C   0  0  0
   -2.5634    8.2553    0.0000 C   0  0  0
   -3.8669    7.5130    0.0000 C   0  0  0
   -3.8757    6.0130    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -1.2777    5.9976    0.0000 C   0  0  0
   -1.2688    7.4976    0.0000 C   0  0  0
    0.0353    8.2403    0.0000 S   0  0  0
    1.0714    7.6348    0.0000 O   0  0  0
    0.0421    9.4403    0.0000 O   0  0  0
    1.0778    8.8346    0.0000 O   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -3.9091   -1.5019    0.0000 C   0  0  0
   -3.9072   -2.7019    0.0000 O   0  0  0
   -4.9494   -0.9039    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  2
  8 11  1
  5 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 14 24  1
 19 24  1
 17 25  1
 25 26  2
 25 27  1
M  END
> <Name>
Molecule5986

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6069

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
386.37855

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5987
  MOLSOFT 08121118112D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -3.3014   -6.2728    0.0000 N   0  0  0
   -2.2820   -5.6398    0.0000 C   0  0  0
   -2.3292   -4.1397    0.0000 C   0  0  0
   -1.0542   -3.3479    0.0000 N   0  0  0
    0.2673   -4.0594    0.0000 C   0  0  0
    0.3129   -5.5595    0.0000 C   0  0  0
    1.3695   -6.1284    0.0000 Cl  0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 N   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  4  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  1
 14 15  2
 15 16  1
 16 17  2
  8 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 16 25  1
 20 25  1
M  END
> <Name>
Molecule5987

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6070

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
349.8566

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5988
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  3  8  1
  8  9  2
M  END
> <Name>
Molecule5988

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6071

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
129.11728

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5994
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -1.0744    2.3697    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    5.1349    0.5249    0.0000 O   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    5.1390    3.2119    0.0000 O   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 14 16  1
 16 17  2
 16 18  1
 18 19  2
 19 20  1
 13 20  1
 20 21  2
  2 21  1
 10 21  1
M  END
> <Name>
Molecule5994

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6077

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
272.29738

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5995
  MOLSOFT 08121118112D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 O   0  0  0
   -1.0432   -3.5994    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.7390    2.9810    0.0000 N   0  0  0
   -4.2067    3.2905    0.0000 C   0  0  0
   -4.8193    4.6606    0.0000 C   0  0  0
   -4.0353    5.9336    0.0000 C   0  0  0
   -4.7489    7.2530    0.0000 C   0  0  0
   -6.2483    7.2947    0.0000 C   0  0  0
   -6.8192    8.3502    0.0000 C   0  0  0
   -7.0341    6.0170    0.0000 C   0  0  0
   -6.3205    4.6976    0.0000 C   0  0  0
   -4.9546    1.9903    0.0000 C   0  0  0
   -3.9492    0.8772    0.0000 N   0  0  0
   -6.4469    1.8311    0.0000 C   0  0  0
   -7.4153    2.9701    0.0000 C   0  0  0
   -8.8906    2.6991    0.0000 C   0  0  0
   -9.3937    1.2860    0.0000 C   0  0  0
  -10.5739    1.0692    0.0000 C   0  0  0
   -8.4213    0.1438    0.0000 C   0  0  0
   -6.9460    0.4147    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  8  9  1
  9 10  1
  6 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  2
 14 20  1
 13 21  2
 21 22  1
 11 22  1
 21 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 26 28  1
 28 29  2
 23 29  1
M  END
> <Name>
Molecule5995

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6078

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
384.47026

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule5999
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
    2.0907   -2.3426    0.0000 O   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    4.0872    0.0382    0.0000 C   0  0  0
    4.8208    1.3475    0.0000 C   0  0  3
    6.0641    2.0369    0.0000 C   0  0  0
    4.7540    2.7675    0.0000 O   0  0  0
    1.7138    1.2033    0.0000 S   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  5  7  1
  3  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  2 14  1
  9 14  1
M  END
> <Name>
Molecule5999

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6082

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
207.24896

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6005
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    5.1877   -7.2109    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  2  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  1
 14 16  2
  9 16  1
M  END
> <Name>
Molecule6005

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6088

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
263.12048

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6006
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    5.3415    1.7397    0.0000 C   0  0  0
    4.5407    0.8460    0.0000 C   0  0  0
    3.0746    1.1530    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    3.0464    3.5682    0.0000 N   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    2.9760   -1.9598    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  8 13  1
 13 14  2
 14 15  1
 15 16  1
 15 17  2
  3 17  1
  7 17  1
M  END
> <Name>
Molecule6006

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6089

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.27705

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6009
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -7.1177    6.5756    0.0000 C   0  0  0
   -7.1559    5.3762    0.0000 N   0  0  0
   -8.2139    4.8100    0.0000 C   0  0  0
   -5.8812    4.5840    0.0000 C   0  0  0
   -5.9291    3.0839    0.0000 C   0  0  0
   -4.6544    2.2917    0.0000 N   0  0  0
   -4.7022    0.7916    0.0000 C   0  0  0
   -5.7602    0.2253    0.0000 O   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 N   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 N   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
 20 21  1
 12 21  1
 21 22  2
  9 22  1
M  END
> <Name>
Molecule6009

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6092

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
294.35101

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6012
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 N   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  3
    6.5000    1.9500    0.0000 N   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  8  9  2
  8 10  1
M  END
> <Name>
Molecule6012

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6095

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
146.18755

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6014
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  3
   -4.5654   -0.5102    0.0000 O   0  0  0
   -5.3200    0.7861    0.0000 C   0  0  3
   -6.6102    1.5527    0.0000 C   0  0  0
   -7.1373    2.9349    0.0000 C   0  0  0
   -8.6180    3.1745    0.0000 C   0  0  0
   -9.5659    2.0119    0.0000 C   0  0  0
   -9.0330    0.6098    0.0000 C   0  0  0
   -7.5522    0.3702    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  2
 11  9  1
 11 12  1
 13 12  1
 11 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
M  END
> <Name>
Molecule6014

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6097

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
254.28056

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6017
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    2.6003    1.4978    0.0000 O   0  0  0
    3.8990    0.7455    0.0000 C   0  0  0
    4.9395    1.3434    0.0000 O   0  0  0
    3.8969   -0.4545    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
   -1.2963    2.2453    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  3
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -3.6373   -3.6000    0.0000 O   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  3
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    1.0392   -2.1000    0.0000 C   0  0  0
   -1.2990   -5.2500    0.0000 O   0  0  0
    0.0000   -4.5000    0.0000 C   0  0  3
    0.6114   -3.4674    0.0000 C   0  0  0
    0.7693   -5.8000    0.0000 C   0  0  0
    0.1697   -6.8394    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  3  8  1
  8  9  1
 10  9  1
  8 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 15 13  1
 15 16  1
 17 16  1
  2 17  1
 17 11  1
 17 18  1
 15 19  1
 20 19  1
 15 20  1
 20 21  1
 20 22  1
 22 23  2
M  END
> <Name>
Molecule6017

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6100

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
320.33709

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
2

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6018
  MOLSOFT 08121118112D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -3.9492    0.8772    0.0000 N   0  0  0
   -4.9546    1.9903    0.0000 C   0  0  0
   -4.2067    3.2905    0.0000 N   0  0  0
   -2.7390    2.9810    0.0000 C   0  0  0
   -1.6193    3.9803    0.0000 C   0  0  0
   -0.1673    3.6256    0.0000 C   0  0  0
    0.8689    4.7101    0.0000 C   0  0  0
    0.4478    6.1498    0.0000 C   0  0  0
    1.2768    7.0174    0.0000 C   0  0  0
   -1.0096    6.5049    0.0000 C   0  0  0
   -2.0458    5.4204    0.0000 C   0  0  0
   -6.4469    1.8311    0.0000 C   0  0  0
   -7.2337    3.1102    0.0000 C   0  0  0
   -8.7329    3.0637    0.0000 C   0  0  0
   -9.4423    1.7421    0.0000 C   0  0  0
  -10.6418    1.7049    0.0000 C   0  0  0
   -8.6524    0.4669    0.0000 C   0  0  0
   -7.1532    0.5134    0.0000 C   0  0  0
   -6.5209   -0.5066    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  1
  8 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 16 18  1
 18 19  2
 13 19  1
 10 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 23 25  1
 25 26  2
 20 26  1
 26 27  1
M  END
> <Name>
Molecule6018

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6101

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
352.47145

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6020
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    5.2000   -1.2000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  5  7  1
  7  8  2
M  END
> <Name>
Molecule6020

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6103

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
116.16157

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6021
  MOLSOFT 08121118112D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -2.3272    3.6028    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6486   -1.3517    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    1.2964   -2.6973    0.0000 O   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    1.2964    2.6973    0.0000 O   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
    3.8926   -1.4990    0.0000 C   0  0  0
    5.1908   -0.7524    0.0000 C   0  0  0
    5.1970    0.4475    0.0000 C   0  0  0
    6.4945   -1.5201    0.0000 C   0  0  0
    6.4905   -3.0171    0.0000 C   0  0  0
    7.7851   -3.7689    0.0000 C   0  0  0
    8.8259   -3.1716    0.0000 O   0  0  0
    7.7811   -5.2660    0.0000 C   0  0  0
    6.4825   -6.0112    0.0000 C   0  0  0
    5.1878   -5.2594    0.0000 C   0  0  0
    4.1471   -5.8567    0.0000 O   0  0  0
    5.1919   -3.7624    0.0000 C   0  0  0
    3.8973   -3.0106    0.0000 C   0  0  0
    2.5981   -3.7622    0.0000 O   0  0  0
    1.5580   -3.1638    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  5  7  2
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  2
 12 13  1
 13 14  2
 13 15  1
  3 15  1
  8 15  2
 11 16  1
 16 17  2
 17 18  1
 17 19  1
 19 20  2
 20 21  1
 21 22  2
 21 23  1
 23 24  2
 24 25  1
 25 26  2
 25 27  1
 20 27  1
 27 28  2
 16 28  1
 28 29  1
 29 30  1
M  END
> <Name>
Molecule6021

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6104

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
402.39611

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6024
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 Cl  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  1
  7  9  2
  9 10  1
  9 11  1
 11 12  1
 11 13  2
  4 13  1
 13 14  1
M  END
> <Name>
Molecule6024

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6107

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
310.81948

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6026
  MOLSOFT 08121118112D

 21 21  0  0  0  0  0  0  0  0999 V2000
    6.2253   -8.1139    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    3.9040    0.4424    0.0000 O   0  0  0
    5.1972   -1.5121    0.0000 C   0  0  0
    6.2387   -0.9161    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.5972    1.5031    0.0000 C   0  0  0
    2.5955    2.7031    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.0432   -3.5994    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  1
  7 12  1
 12 13  2
 13 14  1
 14 15  1
 13 16  1
 16 17  2
 17 18  1
 18 19  2
 12 19  1
 19 20  1
 20 21  1
M  END
> <Name>
Molecule6026

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6109

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
311.84683

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6030
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    5.1877   -7.2109    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  2  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
M  END
> <Name>
Molecule6030

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6113

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.23036

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6032
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -1.0666   -3.0480    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 C   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    5.1390    3.2119    0.0000 O   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    5.1349    0.5249    0.0000 O   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  3  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 14 16  1
 16 17  2
 16 18  1
 11 18  1
 18 19  2
 19 20  1
 20 21  2
  2 21  1
 10 21  1
M  END
> <Name>
Molecule6032

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6115

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
272.29738

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6037
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 N   0  0  0
    9.0999    0.7500    0.0000 N   0  0  0
   10.1394    0.1503    0.0000 O   0  0  0
    7.8030   -1.5008    0.0000 C   0  0  0
    8.8431   -2.0994    0.0000 O   0  0  0
    6.7648   -2.1026    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  7 10  1
 10 11  2
 10 12  1
M  END
> <Name>
Molecule6037

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6120

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
173.2129

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6039
  MOLSOFT 08121118112D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  3
   -2.6111   -0.7486    0.0000 C   0  0  0
   -3.6379   -0.1276    0.0000 C   0  0  0
   -2.5797   -1.9482    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  3
   -0.2414    2.0691    0.0000 C   0  0  0
   -2.2713    2.6114    0.0000 C   0  0  3
   -3.7404    2.3211    0.0000 C   0  0  0
   -2.9326    1.4338    0.0000 C   0  0  0
   -4.9234    2.1199    0.0000 C   0  0  0
   -4.7287    3.4666    0.0000 N   0  0  0
   -4.2442    4.8832    0.0000 C   0  0  0
   -5.2289    6.0108    0.0000 C   0  0  0
   -4.7445    7.4273    0.0000 C   0  0  0
   -3.2754    7.7162    0.0000 C   0  0  0
   -2.2907    6.5886    0.0000 C   0  0  0
   -2.7751    5.1720    0.0000 C   0  0  0
   -1.7904    4.0444    0.0000 C   0  0  0
   -1.4326    5.1899    0.0000 C   0  0  0
   -1.0202    3.1242    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  3  5  1
  3  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
 13 12  1
  2 13  1
 13 14  1
 13 15  1
 15 16  1
 16 17  1
 16 18  1
 16 19  1
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 20 25  1
 25 26  1
 15 26  1
 26 27  1
 26 28  1
M  END
> <Name>
Molecule6039

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6122

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
376.57744

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6040
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -7.7876   -1.5212    0.0000 N   0  3  0
   -7.7817   -2.7212    0.0000 O   0  0  0
   -8.8299   -0.9266    0.0000 O   0  5  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 13 16  1
 16 17  2
 16 18  1
  8 19  1
 19 20  2
  5 20  1
M  CHG  2  16   1  18  -1
M  END
> <Name>
Molecule6040

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6123

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
272.25608

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6050
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.1385   -3.3418    0.0000 Br  0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0
    2.8218   -2.1229    0.0000 Br  0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    2.3548    0.7651    0.0000 Br  0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 O   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  7  9  1
  9 10  1
  4 10  1
M  END
> <Name>
Molecule6050

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6134

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
334.78811

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
5

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6051
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
   -0.7632   -1.6329    0.0000 C   0  0  0
   -0.7500   -0.4330    0.0000 C   0  0  3
    0.7500   -0.4330    0.0000 C   0  0  0
    0.0000    0.8660    0.0000 O   0  0  0
   -2.0662    0.3081    0.0000 C   0  0  0
   -2.0667    1.5081    0.0000 O   0  0  0
   -3.1055   -0.2919    0.0000 N   0  0  0
  2  1  1
  2  3  1
  3  4  1
  2  4  1
  2  5  1
  5  6  2
  5  7  1
M  END
> <Name>
Molecule6051

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6135

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
101.10387

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6058
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.7876   -1.5212    0.0000 N   0  0  0
   -7.7802   -3.0220    0.0000 C   0  0  0
   -8.8161   -3.6277    0.0000 O   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  2
 10 14  1
 14 15  2
  7 15  1
  5 16  1
 16 17  2
  2 17  1
M  END
> <Name>
Molecule6058

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6142

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
247.677

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6062
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 P   0  0  0
    1.5548   -3.6021    0.0000 S   0  0  0
    2.5903   -4.5339    0.0000 O   0  0  0
    1.2886   -5.2810    0.0000 C   0  0  0
    1.2848   -6.4810    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 13 16  1
 16 17  2
 16 18  1
M  CHG  2  16   1  18  -1
M  END
> <Name>
Molecule6062

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6146

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
291.26062

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6063
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -2.5030    2.7388    0.0000 N   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 N   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
  2 14  2
  6 14  1
M  END
> <Name>
Molecule6063

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6147

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
183.20925

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6066
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
   -0.9876   -5.2165    0.0000 O   0  0  0
    0.5042   -5.3733    0.0000 C   0  0  3
    0.1936   -6.5324    0.0000 C   0  0  0
    1.8508   -5.9728    0.0000 O   0  0  0
    2.4608   -4.6024    0.0000 O   0  0  0
    1.1143   -4.0030    0.0000 C   0  0  3
    1.7678   -2.9965    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 12 11  1
 12 13  1
 12 14  1
 14 15  1
 16 15  1
 12 16  1
 16 17  1
 16 18  1
 10 18  1
 18 19  2
  2 19  1
  7 19  1
M  END
> <Name>
Molecule6066

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6150

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
260.24208

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6067
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.1977   -0.0068    0.0000 N   0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0
   -7.7981   -0.0090    0.0000 C   0  0  0
   -9.0972    0.7409    0.0000 C   0  0  0
   -9.0972    2.2409    0.0000 C   0  0  0
   -7.7982    2.9910    0.0000 C   0  0  0
   -6.4991    2.2410    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  1  6  1
  4  7  1
  7  8  2
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 10 15  1
M  END
> <Name>
Molecule6067

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6151

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
206.32718

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6068
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.6900   -2.6000    0.0000 C   0  0  0
    0.6900   -1.4000    0.0000 C   0  0  3
    1.7700   -1.0200    0.0000 C   0  0  0
    1.2500    0.0000    0.0000 C   0  0  0
    0.0000    0.3500    0.0000 C   0  0  3
   -1.7400   -0.9500    0.0000 C   0  0  0
   -0.4700   -0.9800    0.0000 C   0  0  3
   -0.5300    1.4700    0.0000 C   0  0  0
   -1.6609    1.8715    0.0000 C   0  0  0
    0.2955    2.3410    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  7  6  1
  2  7  1
  7  8  1
  5  8  1
  8  9  1
  8 10  1
M  END
> <Name>
Molecule6068

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6152

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
138.24992

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6069
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -3.0882   -6.4283    0.0000 O   0  5  0
   -4.1264   -5.8265    0.0000 N   0  3  0
   -5.1665   -6.4250    0.0000 O   0  0  0
   -4.1233   -4.3250    0.0000 C   0  0  0
   -5.4230   -3.6079    0.0000 C   0  0  0
   -5.4230   -2.1289    0.0000 C   0  0  0
   -4.1233   -1.3894    0.0000 C   0  0  0
   -2.8236   -2.1289    0.0000 C   0  0  0
   -2.8236   -3.6079    0.0000 C   0  0  0
   -1.5238   -4.3250    0.0000 N   0  0  0
   -0.2241   -3.6079    0.0000 C   0  0  0
   -0.2241   -2.1289    0.0000 C   0  0  0
    1.0756   -1.3670    0.0000 C   0  0  0
    1.0532    0.1345    0.0000 N   0  0  0
   -0.2465    0.9188    0.0000 C   0  0  0
   -0.2689    2.3978    0.0000 C   0  0  0
   -1.5911    3.1597    0.0000 C   0  0  0
   -2.9132    2.3754    0.0000 C   0  0  0
   -2.9132    0.9188    0.0000 C   0  0  0
   -1.5687    0.1345    0.0000 C   0  0  0
   -1.5238   -1.3894    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 15 20  1
 20 21  2
  8 21  1
 12 21  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule6069

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6153

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
275.26155

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6079
  MOLSOFT 08121118112D

 17 20  0  0  0  0  0  0  0  0999 V2000
   -0.7468    4.2076    0.0000 C   0  0  0
    0.7532    4.2093    0.0000 O   0  0  0
    0.0046    3.0009    0.0000 C   0  0  3
    0.0000    1.5002    0.0000 C   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  1  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  5 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  4 17  1
 12 17  1
M  END
> <Name>
Molecule6079

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6163

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
220.26588

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6082
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -9.0967    3.7462    0.0000 N   0  0  0
   -9.0947    5.2471    0.0000 C   0  0  0
  -10.3929    6.0001    0.0000 C   0  0  0
  -10.3912    7.2001    0.0000 O   0  0  0
  -10.3993    3.0007    0.0000 C   0  0  0
  -11.6967    3.7552    0.0000 C   0  0  0
  -12.7382    3.1591    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 13 16  1
 16 17  1
 17 18  1
 18 19  1
 16 20  1
 20 21  1
 21 22  1
M  END
> <Name>
Molecule6082

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6166

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
299.36753

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6088
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.2253   -8.1139    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    1.2956   -3.7547    0.0000 O   0  0  0
    1.2951   -5.2556    0.0000 C   0  0  0
    0.2561   -5.8559    0.0000 O   0  0  0
    2.3344   -5.8556    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
  6 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 16 18  1
 18 19  2
 13 19  1
M  END
> <Name>
Molecule6088

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6172

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
285.72344

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6089
  MOLSOFT 08121118112D

 20 20  0  0  0  0  0  0  0  0999 V2000
    6.4838   -9.4648    0.0000 C   0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  3
    2.5886   -6.0033    0.0000 C   0  0  0
    1.5513   -5.4000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  5  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
 15 18  1
 18 19  2
 18 20  1
M  END
> <Name>
Molecule6089

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6173

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
278.34348

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6092
  MOLSOFT 08121118112D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.7876   -1.5212    0.0000 N   0  0  0
   -7.7817   -2.7212    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -2.6030    2.9985    0.0000 C   0  0  0
   -3.9023    3.7481    0.0000 C   0  0  0
   -3.9029    5.2481    0.0000 C   0  0  0
   -2.6041    5.9986    0.0000 C   0  0  0
   -1.3048    5.2491    0.0000 C   0  0  0
   -1.3042    3.7491    0.0000 C   0  0  0
   -2.6016    7.4994    0.0000 N   0  0  0
   -1.5618    8.0984    0.0000 C   0  0  0
   -3.6400    8.1009    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  3  8  1
  6  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 13 16  1
 16 17  2
 10 17  1
  9 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
 21 24  1
 24 25  1
 24 26  1
M  END
> <Name>
Molecule6092

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
1

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6176

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
343.4647

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6093
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -6.2488    8.0983    0.0000 C   0  0  0
   -5.2087    7.4998    0.0000 N   0  0  0
   -4.1706    8.1016    0.0000 C   0  0  0
   -5.2057    5.9989    0.0000 C   0  0  0
   -3.9048    5.2504    0.0000 C   0  0  0
   -3.9017    3.7496    0.0000 N   0  0  0
   -2.6009    3.0010    0.0000 C   0  0  0
   -1.5627    3.6028    0.0000 O   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 N   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  1
 14 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 16 21  1
 21 22  2
 22 23  1
  9 23  1
 13 23  2
M  END
> <Name>
Molecule6093

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6177

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
309.36235

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6094
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.8264   -2.1154    0.0000 O   0  0  0
    1.6332   -2.2426    0.0000 N   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 O   0  0  0
   -1.2135    0.3943    0.0000 N   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  3  8  1
  8  9  2
M  END
> <Name>
Molecule6094

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6178

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
129.07422

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6102
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    2.6000    0.0000    0.0000 N   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 C   0  0  0
    2.8608    1.3502    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.2394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  4  6  1
  4  7  1
  7  8  1
M  END
> <Name>
Molecule6102

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6186

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
118.1344

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6104
  MOLSOFT 08121118112D

 33 36  0  0  0  0  0  0  0  0999 V2000
   -2.8708    6.7382    0.0000 C   0  0  0
   -1.8597    7.3846    0.0000 C   0  0  0
   -0.5270    6.6945    0.0000 O   0  0  0
    0.7375    7.5029    0.0000 C   0  0  0
    0.6829    8.7016    0.0000 O   0  0  0
    2.0703    6.8128    0.0000 C   0  0  0
    3.3353    7.6189    0.0000 C   0  0  0
    3.2828    8.8178    0.0000 C   0  0  0
    4.6659    6.9265    0.0000 N   0  0  0
    4.7316    5.4279    0.0000 C   0  0  0
    5.7961    4.8740    0.0000 C   0  0  0
    3.4666    4.6217    0.0000 C   0  0  0
    3.5292    3.1222    0.0000 C   0  0  0
    4.5928    2.5664    0.0000 O   0  0  0
    2.2625    2.3174    0.0000 O   0  0  0
    2.3251    0.8179    0.0000 C   0  0  0
    1.0601    0.0139    0.0000 C   0  0  3
    0.9903   -1.4367    0.0000 C   0  0  0
   -0.4742   -1.8412    0.0000 O   0  0  0
   -1.2832   -0.5719    0.0000 C   0  0  0
   -2.5107   -1.4646    0.0000 C   0  0  0
   -3.7242   -0.5719    0.0000 C   0  0  0
   -3.2500    0.8648    0.0000 C   0  0  0
   -1.7435    0.8508    0.0000 C   0  0  0
   -0.3208    0.5719    0.0000 O   0  0  0
    2.1360    5.3142    0.0000 C   0  0  3
    0.8703    4.5077    0.0000 C   0  0  0
    0.9335    3.0090    0.0000 C   0  0  0
   -0.3327    2.2049    0.0000 C   0  0  0
   -1.6623    2.8994    0.0000 C   0  0  0
   -1.7255    4.3981    0.0000 C   0  0  0
   -2.7891    4.9537    0.0000 Cl  0  0  0
   -0.4593    5.2022    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  1
  7  9  2
  9 10  1
 10 11  1
 10 12  2
 12 13  1
 13 14  2
 13 15  1
 15 16  1
 17 16  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  1
 23 24  1
 20 24  1
 20 25  1
 17 25  1
 26 12  1
 26  6  1
 26 27  1
 27 28  2
 28 29  1
 29 30  2
 30 31  1
 31 32  1
 31 33  2
 27 33  1
M  END
> <Name>
Molecule6104

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6188

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
475.96179

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6105
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
    2.5159    3.8000    0.0000 C   0  0  0
    2.5200    2.6000    0.0000 C   0  0  3
    1.2600    1.8600    0.0000 C   0  0  3
    1.2600    0.4000    0.0000 C   0  0  0
    0.0000   -0.3300    0.0000 N   0  0  0
   -1.2800    0.4000    0.0000 C   0  0  0
   -2.5200   -0.3300    0.0000 C   0  0  0
   -3.7800    0.4000    0.0000 C   0  0  0
   -3.7800    1.8600    0.0000 C   0  0  0
   -4.8215    2.4561    0.0000 C   0  0  0
   -2.5200    2.6000    0.0000 C   0  0  0
   -1.2800    1.8600    0.0000 C   0  0  0
    2.5200   -0.3300    0.0000 N   0  0  0
    2.5159   -1.5300    0.0000 C   0  0  0
    3.8000    0.4000    0.0000 C   0  0  0
    5.0500   -0.3600    0.0000 C   0  0  0
    6.3600    0.4000    0.0000 C   0  0  0
    6.3600    1.8600    0.0000 C   0  0  0
    7.3911    2.4739    0.0000 C   0  0  0
    5.0500    2.5700    0.0000 C   0  0  0
    3.8000    1.8600    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
  3 12  1
  6 12  1
  4 13  1
 13 14  1
 13 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 18 20  1
 20 21  2
  2 21  1
 15 21  1
M  END
> <Name>
Molecule6105

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6189

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.3755

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6108
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    2.6024   -2.6977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.6003   -1.4978    0.0000 C   0  0  0
   -3.6387   -0.8963    0.0000 C   0  0  0
   -2.6024   -2.6978    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0
    0.0000    3.0008    0.0000 C   0  0  0
    1.2978    3.7529    0.0000 C   0  0  0
    1.2954    5.2529    0.0000 C   0  0  0
   -0.0048    6.0009    0.0000 C   0  0  0
   -1.3026    5.2488    0.0000 C   0  0  0
   -1.3002    3.7488    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
  9 11  1
  8 12  2
  4 12  1
 12 13  1
  6 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
M  END
> <Name>
Molecule6108

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6192

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
253.38192

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6110
  MOLSOFT 08121118112D

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 O   0  0  0
   -5.2003    1.4932    0.0000 N   0  0  0
   -6.4990    0.7409    0.0000 O   0  0  0
   -7.8003    1.4887    0.0000 C   0  0  0
   -9.0990    0.7364    0.0000 C   0  0  0
  -10.4007    1.4818    0.0000 C   0  0  0
  -11.6971    0.7273    0.0000 C   0  0  0
  -11.6919   -0.7727    0.0000 C   0  0  0
  -10.3903   -1.5182    0.0000 C   0  0  0
   -9.0939   -0.7637    0.0000 C   0  0  0
   -5.2060    2.9940    0.0000 C   0  0  0
   -4.1689    3.5976    0.0000 O   0  0  0
   -6.5082    3.7403    0.0000 C   0  0  0
   -6.5161    5.2403    0.0000 C   0  0  0
   -7.8190    5.9835    0.0000 C   0  0  0
   -9.1141    5.2268    0.0000 C   0  0  0
   -9.1063    3.7268    0.0000 C   0  0  0
   -7.8034    2.9836    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
 12 21  1
 21 22  2
 21 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 23 28  1
M  END
> <Name>
Molecule6110

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6194

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
375.37408

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6111
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    5.2067    0.1931    0.0000 C   0  0  0
    4.2000   -0.4600    0.0000 C   0  0  0
    4.2004   -1.6600    0.0000 C   0  0  0
    3.0600   -1.2000    0.0000 C   0  0  0
    1.9100   -0.4600    0.0000 C   0  0  0
    0.7800   -1.2000    0.0000 C   0  0  0
    0.7883   -2.7010    0.0000 C   0  0  0
    1.8305   -3.2959    0.0000 O   0  0  0
   -0.3600   -0.4600    0.0000 C   0  0  3
   -1.3200    0.2600    0.0000 C   0  0  0
   -0.3600    1.0000    0.0000 C   0  0  3
    0.3336    0.0207    0.0000 C   0  0  0
    0.7800    1.7400    0.0000 C   0  0  3
    0.7824    2.9400    0.0000 O   0  0  0
    1.9100    1.0000    0.0000 C   0  0  3
    2.2530    2.1499    0.0000 O   0  0  0
    4.2000    1.0000    0.0000 C   0  0  0
   -0.8641   -1.8590    0.0000 C   0  0  0
   -0.0884   -2.7747    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  9  6  1
  9 10  1
 11 10  1
  9 11  1
 11 12  1
 11 13  1
 13 14  1
 13 15  1
 15  5  1
 15 16  1
 15 17  1
  2 17  1
  9 18  1
 18 19  2
M  END
> <Name>
Molecule6111

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6195

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
264.31689

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
2

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6113
  MOLSOFT 08121118112D

 28 32  0  0  0  0  0  0  0  0999 V2000
   -8.6375   -0.7234    0.0000 C   0  0  0
   -7.6024   -1.3305    0.0000 C   0  0  0
   -6.2982   -0.5894    0.0000 C   0  0  0
   -5.0040   -1.3483    0.0000 C   0  0  0
   -5.0147   -2.8483    0.0000 C   0  0  0
   -6.3188   -3.5894    0.0000 C   0  0  0
   -6.3271   -4.7893    0.0000 C   0  0  0
   -7.6127   -2.8305    0.0000 N   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    0.0000   -2.8198    0.0000 C   0  0  0
    0.7446   -4.0306    0.0000 C   0  0  0
   -0.7554   -4.0240    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    4.7737   -1.2093    0.0000 O   0  0  0
    3.7372    0.8244    0.0000 N   0  0  0
    4.7737    1.4291    0.0000 O   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    2.4694    2.7388    0.0000 O   0  0  0
    1.2274    0.8244    0.0000 N   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -4.7428    1.4191    0.0000 F   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
  4  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 13 15  1
 12 16  1
 16 17  2
 17 18  1
 18 19  2
 18 20  1
 20 21  1
 20 22  1
 22 23  2
 22 24  1
 16 24  1
 24 25  1
 11 25  2
 25 26  1
 26 27  2
  9 27  1
 27 28  1
M  END
> <Name>
Molecule6113

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6197

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
380.37238

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6114
  MOLSOFT 08121118112D

 44 49  0  0  0  0  0  0  0  0999 V2000
   -7.2590    3.5870    0.0000 C   0  0  0
   -6.2184    2.9893    0.0000 N   0  0  0
   -4.9210    3.7422    0.0000 C   0  0  0
   -3.6203    2.9951    0.0000 C   0  0  0
   -3.6168    1.4950    0.0000 N   0  0  0
   -4.9143    0.7422    0.0000 C   0  0  0
   -6.2150    1.4893    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    4.0872    0.0382    0.0000 C   0  0  0
    4.8208    1.3475    0.0000 C   0  0  0
    6.3215    1.3677    0.0000 C   0  0  0
    7.0552    2.6770    0.0000 C   0  0  0
    8.5559    2.6972    0.0000 C   0  0  0
    9.2896    4.0065    0.0000 C   0  0  0
   10.7903    4.0267    0.0000 C   0  0  0
   11.5160    5.3351    0.0000 C   0  0  0
   13.0354    5.3673    0.0000 C   0  0  0
   13.7953    4.0694    0.0000 C   0  0  0
   15.2599    3.7775    0.0000 N   0  0  0
   15.4319    2.2847    0.0000 C   0  0  0
   14.0915    1.6735    0.0000 N   0  0  0
   13.0695    2.7624    0.0000 C   0  0  0
   11.5661    2.7214    0.0000 C   0  0  0
   16.7387    1.5467    0.0000 C   0  0  0
   16.8652    0.0571    0.0000 C   0  0  0
   18.2234   -0.5795    0.0000 C   0  0  0
   19.4538    0.2784    0.0000 C   0  0  0
   19.3260    1.7730    0.0000 C   0  0  0
   17.9678    2.4096    0.0000 C   0  0  0
   20.8141   -0.3557    0.0000 N   0  0  0
   22.0439    0.5045    0.0000 C   0  0  0
   23.4042   -0.1297    0.0000 C   0  0  0
   24.3876    0.5581    0.0000 Cl  0  0  0
   20.9476   -1.8506    0.0000 C   0  0  0
   22.3086   -2.4832    0.0000 C   0  0  0
   22.4154   -3.6785    0.0000 Cl  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  2  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  1
 25 26  2
 26 27  1
 23 27  1
 27 28  2
 20 28  1
 25 29  1
 29 30  2
 30 31  1
 31 32  2
 32 33  1
 33 34  2
 29 34  1
 32 35  1
 35 36  1
 36 37  1
 37 38  1
 35 39  1
 39 40  1
 40 41  1
 13 42  2
 42 43  1
 11 43  1
 43 44  2
  8 44  1
M  END
> <Name>
Molecule6114

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
2

> <ArN_CH2_2min_Count>
2

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6198

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
632.66882

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
2

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6116
  MOLSOFT 08121118112D

 34 39  0  0  0  0  0  0  0  0999 V2000
    2.7416   -5.2251    0.0000 C   0  0  0
    1.6860   -4.6545    0.0000 O   0  0  0
    1.6429   -3.1543    0.0000 C   0  0  0
    2.4944   -2.6299    0.0000 O   0  0  0
    0.3227   -2.4406    0.0000 C   0  0  0
    0.2800   -0.9400    0.0000 C   0  0  3
   -1.0400   -0.2100    0.0000 C   0  0  3
   -1.3399   -1.3719    0.0000 C   0  0  0
   -1.0400    1.2500    0.0000 C   0  0  3
   -2.3500    2.0000    0.0000 O   0  0  0
   -3.6500    1.2700    0.0000 C   0  0  3
   -4.9600    2.0000    0.0000 C   0  0  0
   -6.2600    1.2700    0.0000 C   0  0  3
   -6.2600   -0.2100    0.0000 C   0  0  0
   -3.6500   -0.2100    0.0000 C   0  0  0
   -7.1085   -1.0585    0.0000 C   0  0  0
   -7.5552    2.0281    0.0000 C   0  0  0
   -8.9136    1.4233    0.0000 C   0  0  0
   -9.9040    2.5499    0.0000 O   0  0  0
   -9.1385    3.8399    0.0000 C   0  0  0
   -7.6751    3.5106    0.0000 C   0  0  0
    0.2300    1.9700    0.0000 C   0  0  3
    0.5600    3.4600    0.0000 O   0  0  0
    2.4200    3.4600    0.0000 C   0  0  0
    3.1563    4.4076    0.0000 O   0  0  0
    2.8000    1.9700    0.0000 C   0  0  3
    3.7523    2.7001    0.0000 C   0  0  0
    4.0800    1.2500    0.0000 C   0  0  0
    4.0800   -0.2100    0.0000 C   0  0  0
    2.8000   -0.9400    0.0000 C   0  0  0
    2.8000   -1.9400    0.0000 O   0  0  0
    1.5200   -0.2100    0.0000 C   0  0  3
    1.5283   -1.4100    0.0000 C   0  0  0
    1.5200    1.2500    0.0000 C   0  0  3
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  6  5  1
  6  7  1
  7  8  1
  7  9  1
  9 10  1
 11 10  1
 11 12  1
 13 12  1
 13 14  1
 14 15  2
  7 15  1
 11 15  1
 14 16  1
 13 17  1
 17 18  2
 18 19  1
 19 20  1
 20 21  2
 17 21  1
  9 22  1
 22 23  1
 23 24  1
 24 25  2
 26 24  1
 26 27  1
 26 28  1
 28 29  2
 29 30  1
 30 31  2
 32 30  1
  6 32  1
 32 33  1
 32 34  1
 22 34  1
 26 34  1
M  END
> <Name>
Molecule6116

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6200

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
466.52289

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
6

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6119
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  3
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -4.9395    1.3433    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  9  6  1
  9 10  1
  9 11  1
 11 12  2
M  END
> <Name>
Molecule6119

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6203

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
164.20108

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6120
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    4.9292   -5.8600    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  2 10  1
 10 11  2
 10 12  1
 12 13  1
M  END
> <Name>
Molecule6120

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6204

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
242.11238

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6122
  MOLSOFT 08121118112D

  3  2  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 S   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.3394    1.3497    0.0000 S   0  0  0
  1  2  2
  2  3  2
M  END
> <Name>
Molecule6122

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6206

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
76.1407

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6123
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 Si  0  0  0
    3.9000    1.9500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 C   0  0  0
    2.5761    1.5169    0.0000 O   0  0  0
    2.5773    3.0177    0.0000 C   0  0  0
    1.5389    3.6192    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  4  6  1
  6  7  1
  7  8  1
  4  9  1
  9 10  1
 10 11  1
M  END
> <Name>
Molecule6123

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6207

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
178.30152

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6125
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.0514    3.6782    0.0000 O   0  0  0
    1.0055    3.0900    0.0000 C   0  0  0
    0.9876    1.5922    0.0000 C   0  0  0
    2.1968    0.6852    0.0000 C   0  0  0
    1.7333   -0.7256    0.0000 C   0  0  0
    0.2217   -0.7054    0.0000 N   0  0  0
   -0.9876   -1.5720    0.0000 C   0  0  0
   -2.1968   -0.7054    0.0000 C   0  0  0
   -1.7333    0.7457    0.0000 C   0  0  3
   -2.4279    1.7243    0.0000 O   0  0  0
   -0.2419    0.7054    0.0000 C   0  0  3
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  9  8  1
  9 10  1
  9 11  1
 11  3  1
 11  6  1
M  END
> <Name>
Molecule6125

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6209

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
155.19431

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6126
  MOLSOFT 08121118112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.9082    2.4146    0.0000 C   0  0  0
    6.3215    1.3677    0.0000 C   0  0  0
    4.8208    1.3475    0.0000 O   0  0  0
    4.0872    0.0382    0.0000 C   0  0  0
    4.7008   -0.9930    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0
    5.5962   -4.6599    0.0000 C   0  0  0
    6.0655   -6.0846    0.0000 C   0  0  0
    5.0663   -7.2034    0.0000 C   0  0  0
    3.5978   -6.8975    0.0000 C   0  0  0
    3.1285   -5.4728    0.0000 C   0  0  0
    5.5329   -8.6298    0.0000 N   0  3  0
    4.7323   -9.5237    0.0000 O   0  0  0
    6.7073   -8.8766    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  8 13  1
 13 14  1
  6 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 17 22  1
 20 23  1
 23 24  2
 23 25  1
M  CHG  2  23   1  25  -1
M  END
> <Name>
Molecule6126

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6210

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
337.3294

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6127
  MOLSOFT 08121118112D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.8969    0.4545    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    4.9395   -1.3433    0.0000 O   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  3
   -2.5973    1.5031    0.0000 N   0  0  0
   -2.5951    3.0039    0.0000 C   0  0  0
   -3.8916    3.7585    0.0000 C   0  0  0
   -3.8864    5.2585    0.0000 C   0  0  0
   -2.5847    6.0040    0.0000 C   0  0  0
   -1.2883    5.2495    0.0000 C   0  0  0
   -1.2935    3.7495    0.0000 C   0  0  0
   -2.5765    7.5048    0.0000 C   0  0  0
   -1.5343    8.0997    0.0000 O   0  0  0
   -3.6126    8.1102    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -2.5972   -1.5031    0.0000 O   0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0
   -3.6331   -3.6061    0.0000 O   0  0  0
   -1.5548   -3.6021    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0031   -3.0008    0.0000 O   0  0  0
    1.3039   -3.7494    0.0000 C   0  0  0
    1.3064   -4.9494    0.0000 O   0  0  0
    2.3421   -3.1476    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  8  7  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 13 16  1
 16 17  2
 16 18  1
  8 19  1
 19 20  1
 20 21  1
 21 22  2
 21 23  1
 19 24  1
  5 24  1
 24 25  1
 25 26  1
 26 27  2
 26 28  1
M  END
> <Name>
Molecule6127

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6211

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
395.36063

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6129
  MOLSOFT 08121118112D

 27 31  0  0  0  0  0  0  0  0999 V2000
   -6.0387   -1.8404    0.0000 O   0  5  0
   -4.9972   -2.4363    0.0000 N   0  3  0
   -4.9929   -3.6363    0.0000 O   0  0  0
   -3.7000   -1.6800    0.0000 C   0  0  0
   -2.4600   -2.3800    0.0000 C   0  0  0
   -1.2300   -1.6800    0.0000 C   0  0  0
    0.0000   -2.3800    0.0000 N   0  0  0
    1.2300   -1.6800    0.0000 C   0  0  0
    2.4600   -2.3800    0.0000 C   0  0  0
    3.7000   -1.6800    0.0000 C   0  0  0
    3.7000   -0.2700    0.0000 C   0  0  0
    5.0100    0.4400    0.0000 C   0  0  0
    5.0100    1.9500    0.0000 C   0  0  0
    3.7200    2.7000    0.0000 C   0  0  0
    2.4200    1.9500    0.0000 C   0  0  0
    2.4600    0.4200    0.0000 C   0  0  0
    1.2300   -0.2700    0.0000 C   0  0  0
   -1.2300   -0.2700    0.0000 C   0  0  0
   -2.4600    0.4200    0.0000 C   0  0  0
   -2.4200    1.9300    0.0000 C   0  0  0
   -3.7200    2.7000    0.0000 C   0  0  0
   -5.0100    1.9700    0.0000 C   0  0  0
   -5.0400    0.4600    0.0000 C   0  0  0
   -3.7000   -0.2700    0.0000 C   0  0  0
    4.9972   -2.4363    0.0000 N   0  3  0
    4.9929   -3.6363    0.0000 O   0  0  0
    6.0387   -1.8404    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 11 16  1
 16 17  2
  8 17  1
 17 18  1
  6 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
  4 24  1
 19 24  1
 10 25  1
 25 26  2
 25 27  1
M  CHG  4   1  -1   2   1  25   1  27  -1
M  END
> <Name>
Molecule6129

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6213

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
357.31904

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule6130
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -3.7393   -3.0483    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 N   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  8 17  1
 12 17  1
  9 18  1
 18 19  2
  2 19  1
  6 19  1
M  END
> <Name>
Molecule6130

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6214

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
243.30252

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6131
  MOLSOFT 08121118112D

 24 30  0  0  0  0  0  0  0  0999 V2000
    2.5926    0.0000    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    3.0000    0.0000 C   0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  3
   -5.1907    4.5000    0.0000 O   0  0  0
   -3.8972    5.2500    0.0000 C   0  0  3
   -2.5981    6.0000    0.0000 C   0  0  0
   -2.5981    7.5000    0.0000 C   0  0  0
   -1.2991    8.2500    0.0000 C   0  0  0
   -0.0001    7.5000    0.0000 C   0  0  0
    0.0000    6.0000    0.0000 C   0  0  0
   -1.2991    5.2500    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  1  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 10 15  1
 16  7  1
 16 17  1
 18 17  1
 16 18  1
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
  6 24  1
 19 24  1
M  END
> <Name>
Molecule6131

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6215

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
310.34535

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
2

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6136
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.3021    8.1016    0.0000 Cl  0  0  0
   -1.2652    7.4976    0.0000 C   0  0  0
    0.0367    8.2425    0.0000 C   0  0  0
    1.3328    7.4874    0.0000 C   0  0  0
    1.3270    5.9874    0.0000 C   0  0  0
    0.0250    5.2424    0.0000 C   0  0  0
    0.0161    3.7416    0.0000 N   0  0  0
   -1.2876    2.9981    0.0000 S   0  0  0
   -2.3234    3.6039    0.0000 O   0  0  0
   -1.2810    4.1981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2711    5.9976    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  2
  8 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 11 20  1
 15 20  1
  6 21  2
  2 21  1
M  END
> <Name>
Molecule6136

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
1

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6220

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
318.77804

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6145
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
    6.7923   -5.9172    0.0000 C   0  0  0
    6.3036   -4.8212    0.0000 O   0  0  0
    4.8111   -4.6641    0.0000 C   0  0  0
    4.1059   -5.6350    0.0000 O   0  0  0
    4.2010   -3.2956    0.0000 C   0  0  0
    4.9531   -1.9978    0.0000 O   0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0
    4.2567    0.5852    0.0000 N   0  0  0
    5.3963    0.9614    0.0000 O   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    2.7343   -2.9815    0.0000 C   0  0  0
    1.6115   -3.9772    0.0000 C   0  0  0
    0.1606   -3.6178    0.0000 C   0  0  0
   -0.8791   -4.6991    0.0000 C   0  0  0
   -0.4625   -6.1401    0.0000 C   0  0  0
    0.9937   -6.4998    0.0000 C   0  0  0
    2.0333   -5.4186    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  7 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 10 17  1
  5 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
M  END
> <Name>
Molecule6145

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6229

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
309.31599

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6146
  MOLSOFT 08121118112D

 20 24  0  0  0  0  0  0  0  0999 V2000
    3.5871   -1.5034    0.0000 O   0  0  0
    2.4133   -1.7530    0.0000 C   0  0  3
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.4513   -2.0201    0.0000 C   0  0  0
   -2.1396   -3.4874    0.0000 C   0  0  0
   -0.5701   -4.1788    0.0000 C   0  0  0
    0.0400   -5.5491    0.0000 C   0  0  0
   -0.8417   -6.7626    0.0000 C   0  0  0
   -0.2315   -8.1329    0.0000 C   0  0  0
    1.2602   -8.2897    0.0000 C   0  0  0
    2.1419   -7.0762    0.0000 C   0  0  0
    1.5318   -5.7059    0.0000 C   0  0  0
    2.4135   -4.4923    0.0000 C   0  0  0
    1.8032   -3.1233    0.0000 C   0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 16 17  1
 17 18  2
  2 18  1
 18 19  1
 10 19  1
 19 20  2
  3 20  1
  7 20  1
M  END
> <Name>
Molecule6146

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6230

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
256.29798

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6147
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.8329   -3.0529    0.0000 C   0  0  0
    3.1255   -2.0835    0.0000 O   0  0  0
    1.6332   -2.2426    0.0000 C   0  0  0
    1.1470   -3.3397    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 O   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
    0.0000    2.4760    0.0000 N   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -2.3548    0.7651    0.0000 Cl  0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  1
  7  9  2
  9 10  1
  9 11  1
  5 11  2
 11 12  1
M  END
> <Name>
Molecule6147

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6231

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
210.0148

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6148
  MOLSOFT 08121118112D

 11 13  0  0  0  0  0  0  0  0999 V2000
   -0.5230    1.0859    0.0000 C   0  0  0
    0.9728    0.9739    0.0000 C   0  0  0
    1.6852   -0.3846    0.0000 C   0  0  0
    1.3514    1.0778    0.0000 C   0  0  0
    0.0000    1.7286    0.0000 C   0  0  3
   -1.2376    2.5698    0.0000 O   0  0  0
   -1.3515    1.0777    0.0000 C   0  0  3
   -1.6852   -0.3847    0.0000 C   0  0  0
   -0.7500   -1.5574    0.0000 C   0  0  0
   -1.3679   -0.1534    0.0000 C   0  0  0
    0.7500   -1.5574    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  5  4  1
  5  6  1
  7  6  1
  5  7  1
  7  8  1
  8  9  2
  9 10  1
  1 10  1
  9 11  1
  3 11  1
M  END
> <Name>
Molecule6148

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6232

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
150.1745

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6149
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 N   0  3  0
    3.9000    0.7500    0.0000 N   0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  3  6  1
M  CHG  2   3   1   6  -1
M  END
> <Name>
Molecule6149

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6233

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
88.10842

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6151
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.5972    1.5031    0.0000 C   0  0  0
    2.5955    2.7031    0.0000 O   0  0  0
    3.6375    0.9049    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  7  9  1
  6 10  1
 10 11  1
 10 12  2
 12 13  1
 13 14  2
  5 14  1
 14 15  1
 15 16  2
 15 17  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule6151

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6235

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
258.65834

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6155
  MOLSOFT 08121118112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.5394    0.1503    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
M  END
> <Name>
Molecule6155

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6240

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
143.01172

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6156
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.7390    2.9810    0.0000 C   0  0  0
   -4.2067    3.2905    0.0000 S   0  0  0
   -4.9546    1.9903    0.0000 C   0  0  0
   -6.4441    1.8282    0.0000 N   0  0  0
   -7.0504    0.4553    0.0000 C   0  0  0
   -8.2433    0.3255    0.0000 O   0  0  0
   -3.9492    0.8772    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  7 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  2
 13 17  2
 10 17  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule6156

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6241

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
249.24587

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6158
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.0446    3.6095    0.0000 O   0  5  0
   -0.9971    3.0138    0.0000 N   0  3  0
   -2.0337    3.6184    0.0000 O   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  2
  4 12  1
  8 12  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule6158

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6243

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
180.18386

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6161
  MOLSOFT 08121118112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 O   0  0  0
   16.6393    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
M  END
> <Name>
Molecule6161

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6246

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
190.28142

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6163
  MOLSOFT 08121118112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 O   0  0  0
    9.0999    1.9500    0.0000 C   0  0  0
    5.2030   -1.5008    0.0000 N   0  0  0
    6.2431   -2.0994    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
  5 11  1
 11 12  2
M  END
> <Name>
Molecule6163

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6248

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
172.22483

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6166
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
    2.2149   -4.5320    0.0000 O   0  5  0
    3.1370   -3.7641    0.0000 N   0  3  0
    4.2630   -4.1791    0.0000 O   0  0  0
    2.8800   -2.2900    0.0000 C   0  0  0
    4.0400   -0.9100    0.0000 C   0  0  0
    2.7700    0.5600    0.0000 C   0  0  0
    2.7700    2.0600    0.0000 C   0  0  0
    1.4700    2.7600    0.0000 C   0  0  0
    0.2600    2.1100    0.0000 C   0  0  0
   -1.0700    2.8700    0.0000 C   0  0  0
   -2.4100    2.1100    0.0000 C   0  0  0
   -2.4100    0.5900    0.0000 C   0  0  0
   -3.7400   -0.1600    0.0000 C   0  0  0
   -3.7400   -1.6800    0.0000 C   0  0  0
   -2.4100   -2.4400    0.0000 C   0  0  0
   -1.0700   -1.6800    0.0000 C   0  0  0
    0.2600   -2.4400    0.0000 C   0  0  0
    1.6100   -1.7000    0.0000 C   0  0  0
    1.5900   -0.1700    0.0000 C   0  0  0
    0.2600    0.5900    0.0000 C   0  0  0
   -1.0700   -0.1600    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
  4 18  1
 18 19  2
  6 19  1
 19 20  1
  9 20  1
 20 21  2
 12 21  1
 16 21  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule6166

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6251

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
1

> <Molecular_Weight>
271.26955

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6167
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.0232    4.9416    0.0000 O   0  0  0
    0.0161    3.7416    0.0000 N   0  0  0
   -1.2876    2.9981    0.0000 S   0  0  0
   -2.3234    3.6039    0.0000 O   0  0  0
   -1.2810    4.1981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  2
  3  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  6 15  1
 10 15  1
M  END
> <Name>
Molecule6167

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6252

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
224.23641

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6170
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.0432   -3.5994    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  2  7  1
  7  8  1
  8  9  2
M  END
> <Name>
Molecule6170

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6255

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
128.17228

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6172
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
    7.6162   -1.1670    0.0000 O   0  0  0
    6.9730   -2.1801    0.0000 C   0  0  0
    5.4760   -2.1179    0.0000 C   0  0  3
    4.6480   -0.8671    0.0000 O   0  0  0
    3.2202   -1.2864    0.0000 C   0  0  3
    3.1372   -2.7666    0.0000 C   0  0  3
    2.1325   -3.4228    0.0000 O   0  0  0
    4.5423   -3.2918    0.0000 C   0  0  3
    4.8630   -4.4482    0.0000 O   0  0  0
    2.1205   -0.2651    0.0000 N   0  0  0
    2.2973    1.1928    0.0000 C   0  0  0
    0.9498    1.8334    0.0000 N   0  0  0
    0.0000    0.7068    0.0000 C   0  0  0
    0.6627   -0.5522    0.0000 C   0  0  0
    0.0000   -1.8555    0.0000 N   0  0  0
   -1.6125   -1.8776    0.0000 C   0  0  0
   -2.3414   -0.5743    0.0000 N   0  0  0
   -3.8214   -0.2430    0.0000 C   0  0  0
   -3.9539    1.2370    0.0000 C   0  0  0
   -2.5402    1.8334    0.0000 N   0  0  0
   -1.5683    0.7068    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  6  8  1
  3  8  1
  8  9  1
  5 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 10 14  1
 14 15  1
 15 16  2
 16 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 13 21  1
 17 21  1
M  END
> <Name>
Molecule6172

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6257

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
291.26271

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6174
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
   -0.9991    2.7132    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 N   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
  2 10  1
  6 10  2
M  END
> <Name>
Molecule6174

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6259

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
133.15058

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6175
  MOLSOFT 08121118112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  3
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  3
    2.6000   -1.2000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 N   0  3  0
    4.9394    0.1503    0.0000 O   0  0  0
    3.9000    1.9500    0.0000 O   0  5  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  4  6  1
  6  7  2
  6  8  1
M  CHG  2   6   1   8  -1
M  END
> <Name>
Molecule6175

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6260

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
119.11915

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6177
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 N   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  2
  7 13  1
M  END
> <Name>
Molecule6177

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6262

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
199.6375

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6181
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    2.3383    1.3500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Br  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Br  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Br  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Br  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  1
  5  7  2
  7  8  1
  7  9  1
  9 10  1
  9 11  2
  2 11  1
 11 12  1
M  END
> <Name>
Molecule6181

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6266

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
421.74923

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6183
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -7.7876   -1.5212    0.0000 N   0  0  0
   -7.7817   -2.7212    0.0000 O   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 13 16  1
 16 17  2
 10 17  1
  8 18  1
 18 19  2
  5 19  1
M  END
> <Name>
Molecule6183

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6268

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
258.27256

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6184
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.5395   -1.3388    0.0000 C   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    5.2003   -1.4932    0.0000 N   0  0  0
    5.2060   -2.9940    0.0000 C   0  0  0
    6.2471   -3.5907    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0
    3.8969    0.4545    0.0000 S   0  0  0
    2.6003   -1.4977    0.0000 S   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
    0.0031    3.0008    0.0000 C   0  0  0
    1.0432    3.5994    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  3
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -2.3383   -1.3500    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  6  8  1
  9  8  1
  9 10  1
 11 10  1
 11 12  1
 12 13  1
 11 14  1
 14 15  1
 14 16  1
 16 17  1
 16 18  1
  9 18  1
 18 19  1
M  END
> <Name>
Molecule6184

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6269

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
311.41814

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6186
  MOLSOFT 08121118112D

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 C   0  0  0
   19.4998    0.7500    0.0000 C   0  0  0
   20.7998    0.0000    0.0000 C   0  0  0
   22.0998    0.7500    0.0000 C   0  0  0
   23.3998    0.0000    0.0000 C   0  0  0
   24.6998    0.7500    0.0000 C   0  0  0
   25.7392    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 16 17  2
 17 18  1
 18 19  1
 19 20  2
 20 21  1
 21 22  1
M  END
> <Name>
Molecule6186

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6271

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
306.48276

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6191
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  3
   -2.7390    2.9810    0.0000 C   0  0  0
   -4.2067    3.2905    0.0000 C   0  0  0
   -4.9546    1.9903    0.0000 C   0  0  3
   -6.4441    1.8282    0.0000 C   0  0  0
   -6.9288    0.7305    0.0000 O   0  0  0
   -3.9492    0.8772    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  2
  2  8  1
  9  6  1
  9 10  1
 10 11  1
 12 11  1
 12 13  1
 13 14  1
 12 15  1
  9 15  1
M  END
> <Name>
Molecule6191

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6276

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
211.21782

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6192
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    6.7356    2.5958    0.0000 Cl  0  0  0
    6.2225    1.5111    0.0000 C   0  0  0
    7.0761    0.2776    0.0000 C   0  0  0
    6.4347   -1.0784    0.0000 C   0  0  0
    4.9397   -1.2009    0.0000 C   0  0  0
    4.0896    0.0290    0.0000 C   0  0  0
    4.7275    1.3885    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  6  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
  8 16  2
M  END
> <Name>
Molecule6192

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6277

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.66172

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6194
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.2384   -0.9019    0.0000 C   0  0  0
    5.1988   -1.5012    0.0000 C   0  0  0
    3.8990   -0.7508    0.0000 O   0  0  0
    2.5988   -1.5004    0.0000 S   0  0  0
    2.5984   -2.7004    0.0000 O   0  0  0
    3.6377   -2.1009    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  2
  4  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
M  END
> <Name>
Molecule6194

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6279

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
186.2282

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6196
  MOLSOFT 08121118112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.7896   -2.1497    0.0000 F   0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0
   -2.1332    0.6928    0.0000 N   0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0
    0.4558    0.6928    0.0000 C   0  0  0
    0.4558    2.1879    0.0000 C   0  0  0
    1.7503    2.9537    0.0000 C   0  0  0
    3.0631    2.1879    0.0000 C   0  0  0
    3.0631    0.6928    0.0000 C   0  0  0
    1.7503    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  2 15  1
 10 15  1
M  END
> <Name>
Molecule6196

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6281

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.20772

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6199
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394    0.5997    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  1
M  END
> <Name>
Molecule6199

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6284

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
72.14877

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6200
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -2.3272    3.6028    0.0000 N   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 N   0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 N   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  3 12  1
  7 12  2
M  END
> <Name>
Molecule6200

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6287

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
161.16398

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6202
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -2.5978    2.7002    0.0000 N   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
 15 16  2
 15 17  1
  2 17  1
  6 17  2
M  END
> <Name>
Molecule6202

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6289

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
223.22676

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6203
  MOLSOFT 08121118112D

 35 38  0  0  0  0  0  0  0  0999 V2000
   -4.6549    0.8867    0.0000 O   0  5  0
   -3.6187    1.4919    0.0000 N   0  3  0
   -3.6251    2.6919    0.0000 O   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0
    2.5889    0.0182    0.0000 S   0  0  0
    1.7138    1.2033    0.0000 C   0  0  0
    2.1812    2.6271    0.0000 N   0  0  0
    3.6500    2.9355    0.0000 C   0  0  0
    4.4505    2.0415    0.0000 O   0  0  0
    4.1182    4.3614    0.0000 C   0  0  0
    3.1158    5.4773    0.0000 C   0  0  0
    3.5808    6.9034    0.0000 C   0  0  0
    5.0484    7.2137    0.0000 C   0  0  0
    6.0509    6.0979    0.0000 C   0  0  0
    5.5858    4.6718    0.0000 C   0  0  0
    6.5912    3.5575    0.0000 N   0  3  0
    7.7649    3.8074    0.0000 O   0  0  0
    6.2212    2.4160    0.0000 O   0  5  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    1.3877   -3.5218    0.0000 O   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0
    4.6506   -1.8071    0.0000 C   0  0  0
    6.1201   -2.1080    0.0000 C   0  0  0
    6.5944   -3.5310    0.0000 C   0  0  0
    5.5991   -4.6533    0.0000 C   0  0  0
    4.1295   -4.3524    0.0000 C   0  0  0
    3.1360   -5.4774    0.0000 N   0  3  0
    3.5171   -6.6153    0.0000 O   0  0  0
    1.9600   -5.2388    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 12 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 14 19  1
 19 20  1
 20 21  2
 20 22  1
 10 23  1
  7 23  1
 23 24  2
  4 24  1
  8 25  1
 25 26  2
 25 27  1
 27 28  2
 28 29  1
 29 30  2
 30 31  1
 31 32  2
 27 32  1
 32 33  1
 33 34  2
 33 35  1
M  CHG  6   1  -1   2   1  20   1  22  -1  33   1  35  -1
M  END
> <Name>
Molecule6203

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6290

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
493.40573

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
3

> <triazene_Count>
0

$$$$
Molecule6207
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -9.0967    3.7462    0.0000 N   0  0  0
   -9.0951    4.9462    0.0000 C   0  0  0
  -10.1370    3.1480    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
 14 17  1
 17 18  1
 17 19  1
M  END
> <Name>
Molecule6207

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6294

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
256.30303

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6209
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 N   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 N   0  0  0
    0.0000    1.2760    0.0000 C   0  0  3
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 S   0  0  0
   -0.0031    2.7742    0.0000 C   0  0  0
   -1.0432    3.3727    0.0000 O   0  0  0
    1.0350    3.3761    0.0000 O   0  0  0
  1  2  1
  2  3  2
  4  3  1
  4  5  1
  5  6  1
  2  6  1
  4  7  1
  7  8  2
  7  9  1
M  END
> <Name>
Molecule6209

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6296

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
146.16764

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6211
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.0464    3.5682    0.0000 N   0  0  0
    2.4524    2.5256    0.0000 C   0  0  0
    0.9517    2.3608    0.0000 N   0  0  0
    0.6405    0.8968    0.0000 C   0  0  0
    1.9399    0.1464    0.0000 C   0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0
   -1.9399   -2.0863    0.0000 N   0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0
   -1.9399    0.8968    0.0000 C   0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0
    3.0746    1.1530    0.0000 S   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  4 13  1
  8 13  1
  5 14  1
  2 14  1
M  END
> <Name>
Molecule6211

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6298

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
203.26356

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6214
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -6.0400    0.9791    0.0000 O   0  5  0
   -4.9998    1.5775    0.0000 N   0  3  0
   -4.9984    2.7775    0.0000 O   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 N   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
    5.0356    1.5781    0.0000 N   0  3  0
    5.0337    2.7781    0.0000 O   0  0  0
    6.0760    0.9801    0.0000 O   0  5  0
   -2.5225   -2.8202    0.0000 N   0  3  0
   -3.5737   -3.3991    0.0000 O   0  0  0
   -1.4959   -3.4415    0.0000 O   0  5  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
  9 14  2
 14 15  1
  7 15  1
 15 16  2
  4 16  1
 12 17  1
 17 18  2
 17 19  1
  6 20  1
 20 21  2
 20 22  1
M  CHG  6   1  -1   2   1  17   1  19  -1  20   1  22  -1
M  END
> <Name>
Molecule6214

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6301

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
303.18729

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
3

> <triazene_Count>
0

$$$$
Molecule6215
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.4393    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
M  END
> <Name>
Molecule6215

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6302

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
150.17295

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6226
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.9372   -1.3609    0.0000 Cl  0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0
    3.9040    0.4424    0.0000 Cl  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.8915   -3.7585    0.0000 C   0  0  0
    3.8864   -5.2585    0.0000 C   0  0  0
    2.5847   -6.0040    0.0000 C   0  0  0
    2.5806   -7.2040    0.0000 Cl  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  0
    1.2935   -3.7495    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  2
  5 11  1
  4 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  2
 12 18  1
M  END
> <Name>
Molecule6226

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6313

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
320.0412

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6229
  MOLSOFT 08121118112D

 40 41  0  0  0  0  0  0  0  0999 V2000
   10.1394   -1.3343    0.0000 C   0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0
    7.8003   -1.4887    0.0000 O   0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0
    6.4969    0.4591    0.0000 O   0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0
    3.8990   -0.7455    0.0000 N   0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0
   -6.4987    3.7473    0.0000 N   0  0  0
   -6.4990    5.2481    0.0000 N   0  0  0
   -7.7984    5.9992    0.0000 C   0  0  0
   -7.7986    7.5000    0.0000 C   0  0  0
   -6.7593    8.0998    0.0000 O   0  0  0
   -9.0980    8.2510    0.0000 O   0  0  0
   -9.0983    9.7518    0.0000 C   0  0  0
  -10.1372   10.3523    0.0000 C   0  0  0
   -9.0967    5.2463    0.0000 C   0  0  0
  -10.1369    5.8446    0.0000 O   0  0  0
   -9.0948    3.7454    0.0000 O   0  0  0
  -10.3931    2.9925    0.0000 C   0  0  0
  -10.3916    1.7925    0.0000 C   0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0
   -6.2352    0.8946    0.0000 Cl  0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0
    5.1998   -2.9940    0.0000 C   0  0  0
    6.2391   -3.5940    0.0000 O   0  0  0
    3.9003   -3.7449    0.0000 O   0  0  0
    3.8999   -5.2457    0.0000 C   0  0  0
    2.8608   -5.8460    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
 12 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 23 25  1
 25 26  1
 26 27  1
 22 28  1
 28 29  2
 28 30  1
 30 31  1
 31 32  1
 19 33  1
 33 34  1
 33 35  2
 16 35  1
  6 36  1
 36 37  2
 36 38  1
 38 39  1
 39 40  1
M  END
> <Name>
Molecule6229

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6316

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
595.42852

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6231
  MOLSOFT 08121118112D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 N   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.4553   -2.0031    0.0000 N   0  0  0
    0.0000    2.7767    0.0000 C   0  0  0
    0.6373    4.0430    0.0000 C   0  0  0
   -0.8567    3.9090    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  2  6  1
  6  7  1
  4  8  1
  8  9  1
  9 10  1
  8 10  1
M  END
> <Name>
Molecule6231

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6318

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
137.18234

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6233
  MOLSOFT 08121118112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.5431    2.8494    0.0000 C   0  0  0
    6.5030    2.2508    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    7.7999    0.0000    0.0000 N   0  0  0
    8.8394    0.5997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  3  9  1
  9 10  2
M  END
> <Name>
Molecule6233

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6320

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
146.18755

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6242
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.1470   -3.3397    0.0000 N   0  0  0
    1.6332   -2.2426    0.0000 C   0  0  0
    2.8264   -2.1154    0.0000 O   0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0
    1.2135    0.3943    0.0000 N   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 N   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0
   -1.6306   -2.2444    0.0000 N   0  3  0
   -2.3360   -3.2152    0.0000 N   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  4  8  2
  8  9  1
  9 10  3
M  CHG  1   9   1
M  END
> <Name>
Molecule6242

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6329

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
138.10746

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6244
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -2.5563    9.4552    0.0000 C   0  0  0
   -2.5634    8.2553    0.0000 C   0  0  0
   -3.8669    7.5130    0.0000 C   0  0  0
   -3.8757    6.0130    0.0000 C   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -1.2777    5.9976    0.0000 C   0  0  0
   -1.2688    7.4976    0.0000 C   0  0  0
    0.0353    8.2403    0.0000 S   0  0  0
    1.0714    7.6348    0.0000 O   0  0  0
    0.0421    9.4403    0.0000 O   0  0  0
    1.0778    8.8346    0.0000 O   0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -3.6486    1.3517    0.0000 O   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  2
  8 11  1
  5 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 14 24  1
 19 24  1
M  END
> <Name>
Molecule6244

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6331

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
342.36906

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6246
  MOLSOFT 08121118112D

 17 20  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  3
    1.2963    2.2453    0.0000 O   0  0  0
    0.0000    1.5000    0.0000 C   0  0  3
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0
   -5.1962    1.5000    0.0000 N   0  0  0
   -5.1962    3.0000    0.0000 C   0  0  0
   -3.8971    3.7500    0.0000 C   0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0000   -2.7000    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
  6 15  1
 10 15  1
 16  7  1
  2 16  1
 16 17  1
M  END
> <Name>
Molecule6246

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6333

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.23134

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6251
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    8.0001   -1.0362    0.0000 O   0  0  0
    7.1938   -1.9250    0.0000 C   0  0  3
    7.4939   -3.4065    0.0000 C   0  0  0
    6.2096   -4.1520    0.0000 O   0  0  0
    5.0940   -3.1318    0.0000 C   0  0  3
    4.5826   -4.2174    0.0000 O   0  0  0
    5.6859   -1.7699    0.0000 C   0  0  3
    4.5988   -0.7481    0.0000 O   0  0  0
    3.2876   -1.5237    0.0000 C   0  0  0
    2.3629   -1.1431    0.0000 O   0  0  0
    3.6552   -2.9294    0.0000 C   0  0  3
    4.0326   -4.0685    0.0000 O   0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 N   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  5  7  1
  2  7  1
  7  8  1
  8  9  1
  9 10  2
 11  9  1
  5 11  1
 11 12  1
 11 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 14 22  1
 17 22  1
M  END
> <Name>
Molecule6251

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6338

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
305.2827

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6253
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -3.6251    2.6919    0.0000 O   0  0  0
   -3.6187    1.4919    0.0000 C   0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0
    1.7138   -1.2033    0.0000 O   0  0  0
    2.5889    0.0182    0.0000 C   0  0  0
    1.7138    1.2033    0.0000 O   0  0  0
    0.2917    0.7475    0.0000 C   0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  1
  6 10  1
 10 11  2
  3 11  1
M  END
> <Name>
Molecule6253

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6340

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
150.13143

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6255
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 N   0  0  0
   -2.5951    3.0039    0.0000 N   0  0  0
   -3.8933    3.7570    0.0000 C   0  0  0
   -3.8934    5.2570    0.0000 C   0  0  0
   -5.1924    6.0070    0.0000 C   0  0  0
   -6.4915    5.2571    0.0000 C   0  0  0
   -6.4915    3.7571    0.0000 N   0  0  0
   -5.1925    3.0070    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.5972   -1.5031    0.0000 N   0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0
   -3.6331   -3.6061    0.0000 O   0  0  0
   -1.5548   -3.6021    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 10 15  2
  7 16  1
 16 17  1
 17 18  1
 18 19  2
 18 20  1
 16 21  2
  4 21  1
M  END
> <Name>
Molecule6255

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6342

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
283.32838

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6257
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.3000    1.9500    0.0000 O   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    0.2606    0.1503    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.4393    0.5997    0.0000 Br  0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
M  END
> <Name>
Molecule6257

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6344

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
223.1075

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6265
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -8.8378    3.5932    0.0000 Cl  0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -6.4995    4.9432    0.0000 Cl  0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  5  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  1
 16 18  2
 11 18  1
M  END
> <Name>
Molecule6265

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6352

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
320.00144

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6268
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 N   0  0  0
    1.3000    1.9500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 N   0  0  0
    5.2000   -1.2000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  6  8  1
  8  9  2
M  END
> <Name>
Molecule6268

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6355

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
131.17622

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6271
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5988   -1.5004    0.0000 C   0  0  0
   -3.6384   -0.9011    0.0000 F   0  0  0
   -2.5984   -2.7004    0.0000 F   0  0  0
   -3.6377   -2.1009    0.0000 F   0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  8 10  1
 10 11  1
 10 12  1
 10 13  1
  2 14  1
 14 15  2
M  END
> <Name>
Molecule6271

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6358

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
218.17576

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6275
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  2  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  1
 10 12  2
  5 12  1
M  END
> <Name>
Molecule6275

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6362

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
206.0261

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6276
  MOLSOFT 08121118112D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -7.5464    5.8370    0.0000 C   0  0  0
   -6.5051    5.2406    0.0000 C   0  0  0
   -6.4999    3.7406    0.0000 C   0  0  0
   -5.1983    2.9951    0.0000 C   0  0  0
   -3.9017    3.7496    0.0000 C   0  0  0
   -2.6009    3.0010    0.0000 N   0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0
   -2.5978   -2.7002    0.0000 N   0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0
    3.8968    0.7501    0.0000 C   0  0  0
    2.5978    1.5002    0.0000 C   0  0  0
    1.2806    0.7501    0.0000 C   0  0  0
    0.0000    1.5002    0.0000 C   0  0  0
    0.0037    2.7002    0.0000 O   0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0
   -3.9070    5.2496    0.0000 C   0  0  0
   -5.2086    5.9951    0.0000 C   0  0  0
   -2.6099    6.0045    0.0000 S   0  0  0
   -1.5682    5.4088    0.0000 O   0  0  0
   -2.6145    7.2045    0.0000 O   0  0  0
   -1.5731    6.6086    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  1
 13 14  2
 13 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 15 20  1
 20 21  1
 21 22  2
 21 23  1
  7 23  1
 12 23  2
  5 24  1
 24 25  2
  2 25  1
 24 26  1
 26 27  2
 26 28  2
 26 29  1
M  END
> <Name>
Molecule6276

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6363

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
408.42713

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6278
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -2.9744    1.5101    0.0000 C   0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0
   -5.2209   -2.4390    0.0000 O   0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0
    0.8212   -1.8067    0.0000 C   0  0  0
    0.8030   -0.3650    0.0000 C   0  0  3
    2.0440    0.3467    0.0000 C   0  0  3
    4.5625    0.3285    0.0000 C   0  0  0
    4.5625    1.8067    0.0000 C   0  0  0
    3.3032    2.5367    0.0000 C   0  0  0
    3.2968    3.7367    0.0000 O   0  0  0
    2.0440    1.7885    0.0000 C   0  0  3
    2.0413    2.9885    0.0000 C   0  0  0
    0.8030    2.5185    0.0000 C   0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3
   -1.6790   -0.3832    0.0000 C   0  0  3
   -1.6930    0.8167    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  4  6  1
  6  7  2
  7  8  1
  8  9  1
 10  9  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 16 14  1
 11 16  1
 16 17  1
 16 18  1
 18 19  1
 20 19  1
 10 20  1
 20 21  1
 21  2  1
 21  7  1
 21 22  1
M  END
> <Name>
Molecule6278

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6365

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
298.41924

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
2

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6279
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    9.6566    0.4043    0.0000 O   0  0  0
   10.2247   -0.6054    0.0000 C   0  0  3
   11.6736   -0.6209    0.0000 C   0  0  0
    9.4860   -1.8519    0.0000 C   0  0  0
    8.0396   -1.8364    0.0000 N   0  0  0
    7.1989   -0.6541    0.0000 C   0  0  0
    5.8422   -1.0813    0.0000 N   0  0  0
    5.8122   -2.5228    0.0000 C   0  0  0
    4.7069   -3.4645    0.0000 C   0  0  0
    3.6124   -3.0846    0.0000 Cl  0  0  0
    4.9942   -4.9033    0.0000 N   0  0  0
    6.3592   -5.3723    0.0000 C   0  0  0
    7.4702   -4.4140    0.0000 N   0  0  0
    7.1772   -2.9918    0.0000 C   0  0  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  9 11  1
 11 12  2
 12 13  1
 13 14  2
  5 14  1
  8 14  1
  3 16  1
 15 16  2
 15 17  2
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule6279

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6366

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
253.64841

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
1

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6281
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -1.0666   -3.0480    0.0000 C   0  0  0
   -1.0997   -1.8485    0.0000 C   0  0  0
   -2.4334   -1.0997    0.0000 C   0  0  0
   -3.7203   -1.8485    0.0000 C   0  0  0
   -5.0306   -1.0295    0.0000 C   0  0  0
   -5.0306    0.3744    0.0000 C   0  0  0
   -6.3552    1.0813    0.0000 C   0  0  0
   -6.3966    2.2806    0.0000 O   0  0  0
   -3.7203    1.1699    0.0000 C   0  0  0
   -2.4334    0.4212    0.0000 C   0  0  0
   -1.0997    1.1699    0.0000 N   0  0  0
    0.1872    0.3744    0.0000 C   0  0  0
    0.1872   -1.0295    0.0000 C   0  0  0
    1.4975   -1.8485    0.0000 C   0  0  0
    2.8078   -1.0295    0.0000 C   0  0  0
    2.8078    0.3744    0.0000 C   0  0  0
    4.0947    1.1231    0.0000 C   0  0  0
    4.0947    2.6206    0.0000 C   0  0  0
    2.8078    3.3928    0.0000 C   0  0  0
    1.4975    2.6206    0.0000 C   0  0  0
    1.4975    1.1231    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  6  9  2
  9 10  1
  3 10  1
 10 11  2
 11 12  1
 12 13  2
  2 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 12 21  1
 16 21  1
M  END
> <Name>
Molecule6281

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6368

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
273.3285

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6283
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0
   -3.8939   -0.7546    0.0000 N   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -7.5385    1.3328    0.0000 Cl  0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -5.2049    2.6909    0.0000 O   0  0  0
   -7.5291   -1.3672    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  3  8  1
  6  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 15 17  1
 11 17  1
 17 18  2
 14 19  1
M  END
> <Name>
Molecule6283

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6370

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
299.10951

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6284
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
    6.3485   -1.2848    0.0000 C   0  0  0
    5.3021   -0.6973    0.0000 C   0  0  0
    4.0197   -1.4569    0.0000 C   0  0  3
    3.2676   -2.7548    0.0000 O   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  3
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  5  4  1
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  6 11  1
M  END
> <Name>
Molecule6284

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6371

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
148.20167

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6290
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    5.1877   -7.2109    0.0000 O   0  0  0
    5.1894   -6.0109    0.0000 N   0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    2.8509   -5.8560    0.0000 O   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
M  END
> <Name>
Molecule6290

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
2

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6377

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.18729

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6291
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 F   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    2.6000   -1.2000    0.0000 F   0  0  0
    3.6394    0.5997    0.0000 Cl  0  0  0
    1.3000    1.9500    0.0000 F   0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  2  6  1
M  END
> <Name>
Molecule6291

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6378

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
116.4696

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6294
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 N   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 O   0  0  0
   -0.0031    3.0008    0.0000 S   0  0  0
   -1.3039    3.7494    0.0000 S   0  0  0
   -1.3070    5.2502    0.0000 N   0  0  0
   -2.6061    6.0003    0.0000 C   0  0  0
   -2.6061    7.5003    0.0000 C   0  0  0
   -1.3071    8.2503    0.0000 O   0  0  0
   -0.0080    7.5003    0.0000 C   0  0  0
   -0.0080    6.0003    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  1  6  1
  3  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
  9 14  1
M  END
> <Name>
Molecule6294

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6381

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
236.35484

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6295
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
  8 14  1
M  END
> <Name>
Molecule6295

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
1

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6382

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
213.66078

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6296
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -3.6177    5.8599    0.0000 O   0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
    0.0107    3.7458    0.0000 C   0  0  0
    0.0149    5.2466    0.0000 C   0  0  0
    1.0554    5.8443    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 N   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -3.9086   -1.5029    0.0000 C   0  0  0
   -4.0476   -2.9835    0.0000 C   0  0  0
   -5.5150   -3.2942    0.0000 C   0  0  0
   -6.2640   -1.9946    0.0000 C   0  0  0
   -5.2594   -0.8807    0.0000 S   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  4  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  8 17  1
 12 17  1
 10 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 18 22  1
M  END
> <Name>
Molecule6296

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6383

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
315.39008

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6297
  MOLSOFT 08121118112D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.9253    9.4751    0.0000 O   0  0  0
    1.1370    8.5704    0.0000 C   0  0  0
    1.6231    7.1505    0.0000 C   0  0  0
    0.6372    6.0189    0.0000 N   0  0  0
    1.1232    4.5990    0.0000 C   0  0  0
    0.1373    3.4674    0.0000 C   0  0  0
    0.6232    2.0476    0.0000 N   0  0  0
    2.0921    1.7360    0.0000 C   0  0  0
    2.8956    2.6273    0.0000 O   0  0  0
    2.5595    0.2893    0.0000 C   0  0  0
    4.0729    0.0000    0.0000 C   0  0  0
    4.5403   -1.4244    0.0000 C   0  0  0
    3.5610   -2.5149    0.0000 C   0  0  0
    2.0921   -2.2256    0.0000 C   0  0  0
    1.5802   -0.7790    0.0000 C   0  0  0
    0.0890   -0.4674    0.0000 C   0  0  0
   -0.3338    0.9348    0.0000 C   0  0  0
   -1.8473    0.9348    0.0000 C   0  0  0
   -2.8710    2.0476    0.0000 C   0  0  0
   -4.3400    1.7360    0.0000 C   0  0  0
   -4.8073    0.2671    0.0000 C   0  0  0
   -3.7613   -0.8235    0.0000 C   0  0  0
   -2.2924   -0.4674    0.0000 C   0  0  0
   -1.0683   -1.3576    0.0000 C   0  0  0
   -1.0522   -2.5575    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 15 16  1
 16 17  2
  7 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 18 23  1
 23 24  1
 16 24  1
 24 25  2
M  END
> <Name>
Molecule6297

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6384

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
334.36851

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6300
  MOLSOFT 08121118112D

 13 16  0  0  0  0  0  0  0  0999 V2000
    0.6092    0.0290    0.0000 C   0  0  0
    1.2910    1.2040    0.0000 C   0  0  0
    2.6690    1.2040    0.0000 C   0  0  3
    3.3508    0.0290    0.0000 O   0  0  0
    2.6690   -1.1314    0.0000 C   0  0  3
    1.2910   -1.1314    0.0000 C   0  0  3
    0.5337   -2.4289    0.0000 O   0  0  0
   -0.9671   -2.4226    0.0000 C   0  0  3
   -1.6459   -1.2383    0.0000 C   0  0  0
   -2.9918   -1.2381    0.0000 C   0  0  0
   -3.6900   -2.4262    0.0000 C   0  0  3
   -3.0349   -3.6019    0.0000 O   0  0  0
   -1.6766   -3.6094    0.0000 C   0  0  3
  1  2  1
  3  2  1
  3  4  1
  5  4  1
  3  5  1
  5  6  1
  6  1  1
  6  7  1
  8  7  1
  8  9  1
  9 10  1
 11 10  1
 11 12  1
 13 12  1
  8 13  1
 11 13  1
M  END
> <Name>
Molecule6300

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6387

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
182.21635

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
2

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6302
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.8916   -4.9570    0.0000 N   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.2387    0.8917    0.0000 N   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
  8 13  1
 13 14  1
  5 14  1
M  END
> <Name>
Molecule6302

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6389

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
200.32436

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6305
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 Si  0  0  0
    2.3394    0.1503    0.0000 Cl  0  0  0
    1.3000    1.9500    0.0000 Cl  0  0  0
    1.3000   -0.4500    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
M  END
> <Name>
Molecule6305

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6392

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
169.8975

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6308
  MOLSOFT 08121118112D

  3  2  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.3394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  2
M  END
> <Name>
Molecule6308

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6395

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
42.07974

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6317
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 S   0  0  0
   -3.8990    0.7455    0.0000 S   0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0
   -9.0967    3.7462    0.0000 N   0  3  0
   -9.0951    4.9462    0.0000 O   0  0  0
  -10.1370    3.1480    0.0000 O   0  5  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
 13 16  1
 16 17  2
 16 18  1
  7 19  1
 19 20  2
  4 20  1
M  CHG  4   1  -1   2   1  16   1  18  -1
M  END
> <Name>
Molecule6317

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6405

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
308.33291

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule6319
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    6.2253   -8.1139    0.0000 Cl  0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0
    6.2297   -5.4127    0.0000 Cl  0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0
    4.9336   -3.1588    0.0000 Cl  0  0  0
    2.5951   -3.0039    0.0000 S   0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    2.8509   -5.8560    0.0000 Cl  0  0  0
    4.1470   -8.1099    0.0000 Cl  0  0  0
  1  2  1
  2  3  2
  3  4  1
  3  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 10 15  1
  5 16  1
  2 17  1
M  END
> <Name>
Molecule6319

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6407

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
348.50328

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
9

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6320
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.9174    4.0966    0.0000 C   0  0  0
    4.9307    5.2965    0.0000 C   0  0  0
    5.9766    5.8847    0.0000 C   0  0  0
    3.6398    6.0620    0.0000 C   0  0  3
    2.6076    6.6741    0.0000 O   0  0  0
    3.6578    7.5627    0.0000 C   0  0  3
    2.6256    8.1748    0.0000 C   0  0  0
    4.7037    8.1509    0.0000 O   0  0  0
    2.3316    5.3264    0.0000 C   0  0  0
    1.2995    5.9385    0.0000 O   0  0  0
    2.3137    3.8257    0.0000 O   0  0  0
    1.0055    3.0900    0.0000 C   0  0  0
    0.9876    1.5922    0.0000 C   0  0  0
    2.1968    0.6852    0.0000 C   0  0  0
    1.7333   -0.7256    0.0000 C   0  0  0
    0.2217   -0.7054    0.0000 N   0  0  0
   -0.9876   -1.5720    0.0000 C   0  0  0
   -2.1968   -0.7054    0.0000 C   0  0  0
   -1.7333    0.7457    0.0000 C   0  0  3
   -2.4279    1.7243    0.0000 O   0  0  0
   -0.2419    0.7054    0.0000 C   0  0  3
  1  2  1
  2  3  1
  4  2  1
  4  5  1
  4  6  1
  6  7  1
  6  8  1
  4  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 19 18  1
 19 20  1
 19 21  1
 21 13  1
 21 16  1
M  END
> <Name>
Molecule6320

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6408

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
299.3627

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6322
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0
   -1.3094   -6.4502    0.0000 N   0  0  0
   -2.6023   -2.9967    0.0000 C   0  0  0
   -3.6405   -2.3949    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  3
  9 12  1
 12 13  3
M  END
> <Name>
Molecule6322

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6410

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
188.6131

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6323
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Br  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5987    1.5004    0.0000 C   0  0  3
   -4.0195    1.4524    0.0000 O   0  0  0
   -3.2716    2.7526    0.0000 C   0  0  3
   -3.2550    4.2431    0.0000 C   0  0  0
   -2.2088    4.8308    0.0000 O   0  0  0
   -4.5456    5.0091    0.0000 C   0  0  0
   -4.5310    6.5090    0.0000 C   0  0  0
   -5.8226    7.2717    0.0000 C   0  0  0
   -7.1289    6.5345    0.0000 C   0  0  0
   -7.1437    5.0346    0.0000 C   0  0  0
   -5.8520    4.2719    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  8  5  1
  8  9  1
 10  9  1
  8 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
M  END
> <Name>
Molecule6323

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6411

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
303.15064

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6324
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.0761   -5.0822    0.0000 Cl  0  0  0
   -0.0372   -4.4818    0.0000 C   0  0  0
   -0.0368   -2.9810    0.0000 C   0  0  0
    1.2626   -2.2300    0.0000 N   0  0  0
    2.5609   -2.9829    0.0000 C   0  0  0
    2.5589   -4.4838    0.0000 C   0  0  0
    3.5970   -5.0858    0.0000 Cl  0  0  0
    1.2990   -0.7500    0.0000 P   0  0  0
    2.3233   -0.1247    0.0000 O   0  0  0
    1.2990    0.7500    0.0000 N   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  4  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  1
 14 15  1
  8 15  1
M  END
> <Name>
Molecule6324

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6412

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
275.06948

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
2

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6326
  MOLSOFT 08121118112D

 29 31  0  0  0  0  0  0  0  0999 V2000
    7.2034    0.3875    0.0000 C   0  0  0
    7.2034   -0.9863    0.0000 C   0  0  0
    6.0234   -1.6732    0.0000 C   0  0  0
    4.8258   -0.9863    0.0000 C   0  0  3
    3.6281   -1.6732    0.0000 O   0  0  0
    2.4305   -0.9863    0.0000 C   0  0  0
    1.2329   -1.6732    0.0000 C   0  0  0
    0.0000   -0.9863    0.0000 O   0  0  0
   -1.1800   -1.6732    0.0000 C   0  0  0
   -2.3777   -0.9863    0.0000 C   0  0  0
   -3.5577   -1.6732    0.0000 O   0  0  0
   -4.7729   -0.9863    0.0000 C   0  0  3
   -5.9705   -1.6732    0.0000 C   0  0  0
   -7.1682   -0.9863    0.0000 C   0  0  0
   -7.1682    0.3875    0.0000 C   0  0  0
   -5.9705    1.0920    0.0000 C   0  0  0
   -4.7729    0.3875    0.0000 C   0  0  3
   -3.5929    1.0743    0.0000 O   0  0  0
   -4.1741    2.2896    0.0000 C   0  0  0
   -2.5185    3.4520    0.0000 C   0  0  0
   -1.3738    2.0782    0.0000 O   0  0  0
   -1.1096    3.7338    0.0000 C   0  0  0
    0.9687    3.7338    0.0000 C   0  0  0
    1.3209    2.0254    0.0000 O   0  0  0
    2.1839    3.5577    0.0000 C   0  0  0
    4.0684    2.6594    0.0000 C   0  0  0
    3.6281    1.0743    0.0000 O   0  0  0
    4.8258    0.3875    0.0000 C   0  0  3
    6.0234    1.0920    0.0000 C   0  0  0
  1  2  1
  2  3  1
  4  3  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 12 11  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 17 16  1
 12 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  1
 23 24  1
 24 25  1
 25 26  1
 26 27  1
 28 27  1
  4 28  1
 28 29  1
  1 29  1
M  END
> <Name>
Molecule6326

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6414

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
416.54879

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6330
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.3639    5.3834    0.0000 C   0  0  0
    1.3270    5.9874    0.0000 C   0  0  0
    1.3328    7.4874    0.0000 C   0  0  0
    0.0367    8.2425    0.0000 C   0  0  0
   -1.2652    7.4976    0.0000 C   0  0  0
   -1.2711    5.9976    0.0000 C   0  0  0
    0.0250    5.2424    0.0000 C   0  0  0
    0.0161    3.7416    0.0000 N   0  0  0
   -1.2876    2.9981    0.0000 S   0  0  0
   -2.3234    3.6039    0.0000 O   0  0  0
   -1.2810    4.1981    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  1
  9 10  2
  9 11  2
  9 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 12 21  1
 16 21  1
M  END
> <Name>
Molecule6330

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
1

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6418

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
298.35956

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6333
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -5.5270    0.5841    0.0000 C   0  0  0
   -4.3400    0.7600    0.0000 C   0  0  0
   -3.7800    2.1600    0.0000 C   0  0  0
   -2.2900    2.3700    0.0000 C   0  0  0
   -1.3700    1.1800    0.0000 C   0  0  0
    0.0800    1.3900    0.0000 C   0  0  0
    1.0100    0.2000    0.0000 C   0  0  0
    2.5000    0.4100    0.0000 C   0  0  0
    3.0600    1.8000    0.0000 C   0  0  3
    2.3232    2.7472    0.0000 O   0  0  0
    4.5400    2.0000    0.0000 C   0  0  3
    4.9820    3.1156    0.0000 O   0  0  0
    5.4900    0.8300    0.0000 C   0  0  0
    4.9100   -0.5400    0.0000 C   0  0  0
    3.4200   -0.7500    0.0000 C   0  0  0
    2.8500   -2.1400    0.0000 C   0  0  0
    1.3700   -2.3400    0.0000 C   0  0  0
    0.4400   -1.1500    0.0000 C   0  0  0
   -1.0100   -1.3600    0.0000 C   0  0  0
   -2.0400   -2.7400    0.0000 C   0  0  0
   -3.6300   -2.0900    0.0000 C   0  0  0
   -3.4200   -0.3900    0.0000 C   0  0  0
   -1.9300   -0.1800    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  9  8  1
  9 10  1
  9 11  1
 11 12  1
 11 13  1
 13 14  2
 14 15  1
  8 15  2
 15 16  1
 16 17  2
 17 18  1
  7 18  1
 18 19  2
 19 20  1
 20 21  1
 21 22  1
  2 22  1
 22 23  2
  5 23  1
 19 23  1
M  END
> <Name>
Molecule6333

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6421

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
302.36641

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6334
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -3.6288    3.1588    0.0000 C   0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0
   -2.5824    4.9544    0.0000 O   0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    3.6321   -1.3486    0.0000 F   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 N   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  2
 11 12  1
 11 13  1
 13 14  2
 14 15  1
  5 15  1
  9 15  2
M  END
> <Name>
Molecule6334

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6422

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
204.20036

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6339
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -0.0031   -3.0008    0.0000 N   0  3  0
   -1.0432   -3.5994    0.0000 O   0  0  0
    1.0351   -3.6026    0.0000 O   0  5  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  8 10  1
  5 11  1
 11 12  2
 11 13  1
M  CHG  2   8   1  10  -1
M  END
> <Name>
Molecule6339

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6427

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
181.14548

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6343
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  2  8  1
M  END
> <Name>
Molecule6343

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6431

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
108.09476

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6344
  MOLSOFT 08121118112D

  2  1  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Cl  0  0  0
    1.3000    0.7500    0.0000 Cl  0  0  0
  1  2  1
M  END
> <Name>
Molecule6344

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6432

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
70.906

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6345
  MOLSOFT 08121118112D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 O   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  2 11  1
  6 11  1
M  END
> <Name>
Molecule6345

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6433

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
144.16991

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6352
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
    3.9411   -3.6532    0.0000 O   0  0  0
    3.5610   -2.5149    0.0000 C   0  0  3
    4.5403   -1.4244    0.0000 C   0  0  0
    4.0729    0.0000    0.0000 C   0  0  0
    2.5595    0.2893    0.0000 C   0  0  0
    2.0921    1.7360    0.0000 C   0  0  0
    0.6232    2.0476    0.0000 C   0  0  0
   -0.3338    0.9348    0.0000 C   0  0  0
   -1.8473    0.9348    0.0000 C   0  0  0
   -2.8710    2.0476    0.0000 C   0  0  0
   -4.3400    1.7360    0.0000 C   0  0  0
   -4.8073    0.2671    0.0000 C   0  0  0
   -3.7613   -0.8235    0.0000 C   0  0  0
   -2.2924   -0.4674    0.0000 C   0  0  0
   -1.0683   -1.3576    0.0000 S   0  0  0
    0.0890   -0.4674    0.0000 C   0  0  0
    1.5802   -0.7790    0.0000 C   0  0  0
    2.0921   -2.2256    0.0000 C   0  0  3
    1.3075   -3.1336    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  9 14  1
 14 15  1
 15 16  1
  8 16  1
 16 17  2
  5 17  1
 18 17  1
  2 18  1
 18 19  1
M  END
> <Name>
Molecule6352

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6440

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.33028

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6354
  MOLSOFT 08121118112D

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  3
   10.3999   -1.2000    0.0000 Cl  0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  3
   14.2999    1.9500    0.0000 Cl  0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  3
   16.8999    1.9500    0.0000 Cl  0  0  0
   18.1999    0.0000    0.0000 C   0  0  3
   18.1999   -1.2000    0.0000 Cl  0  0  0
   19.4998    0.7500    0.0000 C   0  0  3
   19.4998    1.9500    0.0000 Cl  0  0  0
   20.7998    0.0000    0.0000 C   0  0  0
   22.0998    0.7500    0.0000 C   0  0  0
   22.0998    1.9500    0.0000 O   0  0  0
   23.3998    0.0000    0.0000 O   0  0  0
   24.4392    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  9  8  1
  9 10  1
  9 11  1
 11 12  1
 13 12  1
 13 14  1
 13 15  1
 16 15  1
 16 17  1
 16 18  1
 18 19  1
 18 20  1
 20 21  1
 20 22  1
 22 23  1
 23 24  2
 23 25  1
 25 26  1
M  END
> <Name>
Molecule6354

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6442

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
470.72912

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
10

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6356
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.2404    5.8591    0.0000 C   0  0  0
   -5.2025    5.2568    0.0000 C   0  0  0
   -4.1622    5.8549    0.0000 C   0  0  0
   -5.2049    3.7560    0.0000 N   0  0  0
   -3.9067    3.0027    0.0000 C   0  0  0
   -3.9091    1.5019    0.0000 C   0  0  3
   -4.9494    0.9039    0.0000 O   0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0
    2.5929    0.7486    0.0000 C   0  0  0
    1.2964    1.4973    0.0000 C   0  0  0
    0.0000    0.7486    0.0000 C   0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 11 16  1
 16 17  2
  8 17  1
M  END
> <Name>
Molecule6356

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6444

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.31746

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6363
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
   -2.5973    1.5031    0.0000 N   0  3  0
   -2.5956    2.7031    0.0000 O   0  0  0
   -3.6375    0.9049    0.0000 O   0  5  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
  5  9  1
  9 10  2
  9 11  1
M  CHG  2   9   1  11  -1
M  END
> <Name>
Molecule6363

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6451

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.15062

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6367
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  2  8  1
  8  9  1
M  END
> <Name>
Molecule6367

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6455

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
122.1644

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6368
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 O   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 O   0  0  0
    4.9394    0.1503    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
M  END
> <Name>
Molecule6368

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6456

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
76.09442

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6369
  MOLSOFT 08121118112D

 35 38  0  0  0  0  0  0  0  0999 V2000
    5.7897  -15.2371    0.0000 N   0  0  0
    5.2150  -14.2452    0.0000 C   0  0  0
    5.9292  -13.0020    0.0000 C   0  0  0
    5.2105  -11.7614    0.0000 C   0  0  0
    5.9246  -10.5181    0.0000 S   0  0  0
    7.0710  -10.5161    0.0000 O   0  0  0
    6.4998  -11.5098    0.0000 O   0  0  0
    5.2059   -9.2776    0.0000 N   0  0  0
    5.9201   -8.0343    0.0000 C   0  0  0
    5.2035   -6.7934    0.0000 C   0  0  0
    5.9198   -5.5524    0.0000 C   0  0  0
    7.3528   -5.5522    0.0000 C   0  0  0
    8.0721   -4.3118    0.0000 N   0  0  0
    9.5058   -4.3137    0.0000 C   0  0  0
   10.2339   -3.0796    0.0000 C   0  0  0
    9.5289   -1.8321    0.0000 C   0  0  0
   10.2570   -0.5979    0.0000 C   0  0  0
   11.6901   -0.6112    0.0000 C   0  0  0
   12.3951   -1.8588    0.0000 C   0  0  0
   11.6670   -3.0929    0.0000 C   0  0  0
   12.3720   -4.3404    0.0000 N   0  0  0
   11.6441   -5.5570    0.0000 C   0  0  0
   12.3489   -6.8220    0.0000 C   0  0  0
   11.6208   -8.0562    0.0000 C   0  0  0
   10.1877   -8.0429    0.0000 C   0  0  0
    9.4827   -6.7953    0.0000 C   0  0  0
   10.2110   -5.5437    0.0000 C   0  0  0
    8.0694   -6.7932    0.0000 C   0  0  0
    7.3530   -8.0342    0.0000 C   0  0  0
   11.6368  -10.4614    0.0000 N   0  3  0
   12.3346   -9.2528    0.0000 N   0  0  0
   10.9391  -11.6700    0.0000 N   0  5  0
   13.7667    0.6062    0.0000 N   0  3  0
   12.3667    0.6062    0.0000 N   0  0  0
   15.1667    0.6062    0.0000 N   0  5  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  2
  5  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 15 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 14 27  1
 22 27  1
 12 28  1
 28 29  2
  9 29  1
 24 31  1
 30 31  2
 30 32  2
 18 34  1
 33 34  2
 33 35  2
M  CHG  4  30   1  32  -1  33   1  35  -1
M  END
> <Name>
Molecule6369

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
1

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6457

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
488.525

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
2

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6370
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 O   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    3.9000    1.9500    0.0000 O   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 N   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    7.7999   -1.2000    0.0000 O   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
    9.0999    1.9500    0.0000 C   0  0  0
   10.1391    1.3502    0.0000 C   0  0  0
   10.1394    0.1503    0.0000 Br  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 10 12  1
 10 13  1
M  END
> <Name>
Molecule6370

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6458

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
252.10565

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6371
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  5  7  2
  7  8  1
  2  8  2
M  END
> <Name>
Molecule6371

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6459

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
112.08675

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6375
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -4.9395    1.3433    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  6 10  1
 10 11  2
  3 11  1
M  END
> <Name>
Molecule6375

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6463

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
148.20167

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6382
  MOLSOFT 08121118112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 N   0  0  0
   -2.6375    0.8602    0.0000 C   0  0  0
   -2.9474    2.3287    0.0000 O   0  0  0
   -4.3738    2.7954    0.0000 C   0  0  0
   -4.6837    4.2639    0.0000 C   0  0  0
   -6.1102    4.7307    0.0000 C   0  0  0
   -7.0033    3.9293    0.0000 C   0  0  0
   -5.8629    3.5564    0.0000 C   0  0  0
   -6.4201    6.1991    0.0000 N   0  3  0
   -7.5606    6.5723    0.0000 O   0  0  0
   -5.5269    7.0005    0.0000 O   0  5  0
   -0.7500   -1.0323    0.0000 C   0  0  3
   -1.6281   -2.2462    0.0000 C   0  0  0
   -1.0157   -3.6164    0.0000 N   0  0  0
   -1.7190   -4.5887    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 10 12  1
 10 13  1
 13 14  2
 13 15  1
 16  5  1
 16  2  1
 16 17  1
 17 18  2
 18 19  1
M  CHG  2  13   1  15  -1
M  END
> <Name>
Molecule6382

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6470

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
272.30089

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6383
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.2880    0.5026    0.0000 O   0  0  0
    5.3021   -0.6973    0.0000 C   0  0  0
    4.0197   -1.4569    0.0000 C   0  0  3
    3.2676   -2.7548    0.0000 O   0  0  0
    2.5987   -1.5004    0.0000 C   0  0  3
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    6.6108   -1.4320    0.0000 C   0  0  0
    7.9025   -0.6694    0.0000 C   0  0  0
    9.2088   -1.4066    0.0000 C   0  0  0
    9.2235   -2.9065    0.0000 C   0  0  0
    7.9319   -3.6692    0.0000 C   0  0  0
    6.6256   -2.9320    0.0000 C   0  0  0
  1  2  2
  3  2  1
  3  4  1
  5  4  1
  3  5  1
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 11 16  1
  9 17  1
 17 18  2
  6 18  1
  2 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 19 24  1
M  END
> <Name>
Molecule6383

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6471

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
316.34994

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6388
  MOLSOFT 08121118112D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 C   0  0  0
    6.5000    0.7500    0.0000 C   0  0  0
    7.7999    0.0000    0.0000 C   0  0  0
    9.0999    0.7500    0.0000 C   0  0  0
   10.3999    0.0000    0.0000 C   0  0  0
   11.6999    0.7500    0.0000 C   0  0  0
   12.9999    0.0000    0.0000 C   0  0  0
   14.2999    0.7500    0.0000 C   0  0  0
   15.5999    0.0000    0.0000 C   0  0  0
   16.8999    0.7500    0.0000 C   0  0  0
   18.1999    0.0000    0.0000 O   0  0  0
   19.2393    0.5997    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
M  END
> <Name>
Molecule6388

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6476

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
218.33458

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6389
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.9000    0.7500    0.0000 C   0  0  0
    5.2000    0.0000    0.0000 O   0  0  0
    6.5000    0.7500    0.0000 S   0  0  0
    7.5394    0.1503    0.0000 O   0  0  0
    6.5000    1.9500    0.0000 O   0  0  0
    7.5391    1.3502    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  2
  6  9  1
M  END
> <Name>
Molecule6389

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6477

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
152.21197

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6392
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -6.0444    0.6398    0.0000 O   0  0  0
   -5.0292    0.0000    0.0000 C   0  0  0
   -5.0292   -1.5806    0.0000 C   0  0  0
   -3.7072   -2.3278    0.0000 C   0  0  0
   -2.4140   -1.5806    0.0000 C   0  0  0
   -1.0921   -2.3278    0.0000 C   0  0  0
   -1.0744   -3.5277    0.0000 O   0  0  0
    0.1437   -1.5806    0.0000 C   0  0  0
    1.4657   -2.3278    0.0000 C   0  0  0
    2.8164   -1.5806    0.0000 C   0  0  0
    2.7876    0.0000    0.0000 C   0  0  0
    1.4657    0.6322    0.0000 C   0  0  0
    1.4657    2.1266    0.0000 C   0  0  0
    2.5021    2.7314    0.0000 O   0  0  0
    0.1437    2.8738    0.0000 C   0  0  0
   -1.0921    2.1266    0.0000 C   0  0  0
   -1.0921    0.6322    0.0000 C   0  0  0
   -2.4140    0.0000    0.0000 C   0  0  0
   -3.7072    0.6322    0.0000 C   0  0  0
    0.1437    0.0000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
 16 17  1
 17 18  1
  5 18  1
 18 19  2
  2 19  1
 17 20  2
  8 20  1
 12 20  1
M  END
> <Name>
Molecule6392

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6480

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
262.25949

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6395
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.5973   -1.5031    0.0000 C   0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0
    3.8056   -3.8679    0.0000 C   0  0  0
    3.3372   -5.2929    0.0000 C   0  0  0
    1.8372   -5.2877    0.0000 N   0  0  0
    1.3786   -3.8595    0.0000 N   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  2  6  1
  1  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
  7 12  1
M  END
> <Name>
Molecule6395

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6483

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
161.20374

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
1

$$$$
Molecule6396
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 C   0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0
    1.2135    0.3943    0.0000 C   0  0  0
    0.0000    1.2760    0.0000 C   0  0  0
   -1.2135    0.3943    0.0000 N   0  0  0
   -2.6375    0.8602    0.0000 C   0  0  0
   -2.9474    2.3287    0.0000 C   0  0  0
   -4.3738    2.7954    0.0000 S   0  0  0
   -4.6216    3.9696    0.0000 O   0  0  0
   -5.2670    1.9941    0.0000 O   0  0  0
   -5.5145    3.1681    0.0000 C   0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  3
   -1.6281   -2.2462    0.0000 C   0  0  0
   -1.0157   -3.6164    0.0000 N   0  0  0
   -1.7190   -4.5887    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  2
  8 11  1
 12  5  1
 12  2  1
 12 13  1
 13 14  2
 14 15  1
M  END
> <Name>
Molecule6396

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6484

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
233.28799

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6398
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 Br  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0
    1.3000    1.9500    0.0000 Br  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0
    3.6394   -0.5997    0.0000 N   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  3
M  END
> <Name>
Molecule6398

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6486

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.84403

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6409
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.6003   -1.4978    0.0000 C   0  0  0
   -3.6387   -0.8963    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
    0.0031   -3.0008    0.0000 N   0  0  0
   -1.2938   -3.7562    0.0000 C   0  0  0
   -1.2891   -5.2570    0.0000 O   0  0  0
   -2.3260   -5.8609    0.0000 C   0  0  0
    1.3039   -3.7494    0.0000 C   0  0  0
    2.3421   -3.1476    0.0000 O   0  0  0
    1.3070   -5.2502    0.0000 C   0  0  0
    2.3471   -5.8487    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  7 10  2
  3 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 11 15  1
 15 16  2
 15 17  1
 17 18  1
M  END
> <Name>
Molecule6409

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6497

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
251.32144

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6410
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.2942   -4.6732    0.0000 C   0  0  0
    2.0706   -3.4942    0.0000 C   0  0  3
    3.1059   -2.4034    0.0000 C   0  0  0
    2.3849   -1.0353    0.0000 C   0  0  0
    0.8689   -1.3311    0.0000 C   0  0  0
    0.0000   -0.3882    0.0000 C   0  0  3
    0.0000    1.1277    0.0000 C   0  0  3
    0.9429    2.0521    0.0000 C   0  0  0
    2.4219    1.7563    0.0000 C   0  0  0
    3.1651    2.6985    0.0000 C   0  0  0
    3.0874    0.3143    0.0000 C   0  0  0
    4.2871    0.2858    0.0000 O   0  0  0
   -1.3126    1.8857    0.0000 C   0  0  3
   -2.6437    1.1277    0.0000 C   0  0  0
   -2.6437   -0.3882    0.0000 C   0  0  0
   -1.3126   -1.1462    0.0000 C   0  0  0
   -1.3090   -2.3462    0.0000 C   0  0  0
   -1.3069    3.3864    0.0000 C   0  0  0
   -2.3434    3.9911    0.0000 C   0  0  0
   -0.2651    3.9820    0.0000 C   0  0  0
    0.6840   -2.8471    0.0000 C   0  0  0
   -0.3653   -3.4291    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  2
  6  5  1
  6  7  1
  7  8  1
  8  9  2
  9 10  1
  9 11  1
  4 11  1
 11 12  2
  7 13  1
 13 14  1
 14 15  1
 15 16  1
  6 16  1
 16 17  2
 13 18  1
 18 19  2
 18 20  1
  5 21  1
  2 21  1
 21 22  2
M  END
> <Name>
Molecule6410

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6498

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
296.40336

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6413
  MOLSOFT 08121118112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  2  8  1
M  END
> <Name>
Molecule6413

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6501

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
128.5563

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6416
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
   -0.0031   -3.0008    0.0000 N   0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0
   -2.3421   -3.1476    0.0000 O   0  0  0
   -1.3070   -5.2502    0.0000 N   0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  0
   -2.6131   -7.4988    0.0000 C   0  0  0
   -3.9147   -8.2443    0.0000 C   0  0  0
   -5.2111   -7.4898    0.0000 C   0  0  0
   -5.2060   -5.9898    0.0000 C   0  0  0
   -3.9043   -5.2443    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  7  6  1
  2  7  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 12 17  1
M  END
> <Name>
Molecule6416

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6504

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
232.3214

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6417
  MOLSOFT 08121118112D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -2.5030   -2.5190    0.0000 Cl  0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 O   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  6 14  1
  9 14  1
M  END
> <Name>
Molecule6417

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6505

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
202.63638

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6418
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  5  0
    2.5973   -1.5031    0.0000 N   0  3  0
    2.5956   -2.7031    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 C   0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  8 10  1
 10 11  1
 10 12  2
  4 12  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule6418

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6506

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.44458

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule6419
  MOLSOFT 08121118112D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -3.9579   -3.4569    0.0000 C   0  0  0
   -4.9980   -2.8585    0.0000 C   0  0  0
   -6.0362   -3.4604    0.0000 O   0  0  0
   -4.9998   -1.3577    0.0000 N   0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0
    4.7737   -1.2093    0.0000 O   0  0  0
    3.7372    0.8244    0.0000 C   0  0  0
    2.4732    1.5389    0.0000 C   0  0  0
    1.2274    0.8244    0.0000 C   0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 13 15  2
 15 16  1
 16 17  2
  8 17  1
 11 17  1
  9 18  2
  5 18  1
M  END
> <Name>
Molecule6419

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
1

> <HansenIndex>
6507

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
239.26922

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule6420
  MOLSOFT 08121118112D

 39 40  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3
    1.2990    0.7500    0.0000 C   0  0  0
    0.0000    1.5000    0.0000 O   0  0  0
   -1.2990    0.7500    0.0000 C   0  0  3
   -2.5973    1.5031    0.0000 C   0  0  0
   -2.5951    3.0039    0.0000 O   0  0  0
   -3.8933    3.7570    0.0000 C   0  0  0
   -3.8912    5.2578    0.0000 C   0  0  3
   -2.5896    6.0034    0.0000 C   0  0  0
   -2.5844    7.5034    0.0000 O   0  0  0
   -3.8808    8.2579    0.0000 C   0  0  3
   -3.8726    9.7587    0.0000 O   0  0  0
   -2.8304   10.3536    0.0000 C   0  0  0
   -5.1824    7.5124    0.0000 C   0  0  3
   -6.4812    8.2646    0.0000 O   0  0  0
   -7.7824    7.5168    0.0000 S   0  0  0
   -8.8208    8.1183    0.0000 O   0  0  0
   -7.7845    6.3168    0.0000 O   0  0  0
   -8.8226    6.9184    0.0000 O   0  0  0
   -5.1876    6.0124    0.0000 C   0  0  3
   -6.4885    5.2638    0.0000 O   0  0  0
   -6.4916    3.7630    0.0000 S   0  0  0
   -7.5316    3.1645    0.0000 O   0  0  0
   -5.4534    3.1612    0.0000 O   0  0  0
   -6.4935    2.5630    0.0000 O   0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  3
   -2.5972   -1.5031    0.0000 O   0  0  0
   -2.5951   -3.0039    0.0000 S   0  0  0
   -3.6331   -3.6061    0.0000 O   0  0  0
   -1.5548   -3.6021    0.0000 O   0  0  0
   -2.5928   -4.2039    0.0000 O   0  0  0
    0.0000   -1.5000    0.0000 C   0  0  3
    0.0031   -3.0008    0.0000 O   0  0  0
    1.3039   -3.7494    0.0000 S   0  0  0
    1.3064   -4.9494    0.0000 O   0  0  0
    2.3421   -3.1476    0.0000 O   0  0  0
    2.3443   -4.3474    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  7  8  1
  8  9  1
 10  9  1
 10 11  1
 11 12  1
 13 12  1
 13 14  1
 14 15  1
 13 16  1
 16 17  1
 17 18  1
 18 19  2
 18 20  2
 18 21  1
 16 22  1
 10 22  1
 22 23  1
 23 24  1
 24 25  2
 24 26  2
 24 27  1
  6 28  1
 28 29  1
 29 30  1
 30 31  2
 30 32  2
 30 33  1
 28 34  1
  3 34  1
 34 35  1
 35 36  1
 36 37  2
 36 38  2
 36 39  1
M  END
> <Name>
Molecule6420

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
1

> <HansenExpAmes>
0

> <HansenIndex>
6508

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
658.60363

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9047
  MOLSOFT 08121118113D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0256   -2.4295    0.0050 O   0  0  0
   -0.2064   -1.2363    0.0050 C   0  0  0
    0.9053   -0.2687    0.0023 C   0  0  0
   -1.6039   -0.7542    0.0015 C   0  0  0
    0.6383    1.1133    0.0018 C   0  0  0
    2.2301   -0.7160   -0.0003 C   0  0  0
   -1.8726    0.6260    0.0010 C   0  0  0
   -2.6594   -1.6615   -0.0018 C   0  0  0
   -0.7582    1.5965    0.0049 C   0  0  0
    1.6933    2.0195   -0.0012 C   0  0  0
    2.4999   -2.0447    0.0006 O   0  0  0
    3.2709    0.2087   -0.0032 C   0  0  0
   -3.1914    1.0718   -0.0028 C   0  0  0
   -3.9645   -1.2014   -0.0055 C   0  0  0
   -0.9897    2.7894    0.0045 O   0  0  0
    3.0015    1.5618   -0.0037 C   0  0  0
    4.6995   -0.2710   -0.0055 C   0  0  0
   -4.2288    0.1561   -0.0060 C   0  0  0
  1  2  2
  2  3  1
  2  4  1
  3  5  2
  3  6  1
  4  7  2
  4  8  1
  5  9  1
  5 10  1
  6 11  1
  6 12  2
  7 13  1
  8 14  2
  9 15  2
 10 16  2
 12 17  1
 13 18  2
  7  9  1
 12 16  1
 14 18  1
M  END
> <Name>
Molecule9047

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
100

> <KregionPAH_Count>
0

> <Molecular_Weight>
238.23809

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9048
  MOLSOFT 08121118113D

 26 32  0  0  1  0  0  0  0  0999 V2000
   -1.2520    0.6394   -0.0032 C   0  0  0
   -1.2398   -0.7396   -0.0338 C   0  0  0
   -0.0760    1.3982    0.1872 C   0  0  0
   -2.5249    1.4256   -0.1892 C   0  0  1
    0.0643   -1.4027    0.1642 C   0  0  0
   -2.4267   -1.4664   -0.2656 C   0  0  0
    1.2214    0.7440   -0.0532 C   0  0  0
   -0.2147    2.7032    0.6445 C   0  0  0
   -3.8698    0.7105   -0.1278 C   0  0  2
   -2.6310    2.7571    0.4977 C   0  0  0
    1.2357   -0.6432   -0.0411 C   0  0  0
    0.2091   -2.7052    0.6247 C   0  0  0
   -3.7933   -0.8318   -0.1657 C   0  0  1
   -2.3692   -2.6312   -0.6067 O   0  0  0
    2.4106    1.4586   -0.2993 C   0  0  0
   -1.4664    3.3248    0.8667 C   0  0  0
    0.8899    3.4299    0.9402 O   0  0  0
   -4.0894   -0.0489   -1.3203 O   0  0  0
    2.5222   -1.4053   -0.2179 C   0  0  1
    1.4552   -3.3678    0.7184 C   0  0  0
   -0.8780   -3.3857    1.0603 O   0  0  0
    3.7739    0.8510   -0.0679 C   0  0  1
    2.3586    2.5834   -0.7555 O   0  0  0
    3.8570   -0.6938   -0.0221 C   0  0  2
    2.6103   -2.7973    0.3321 C   0  0  0
    4.1954    0.0724   -1.1835 O   0  0  0
  1  2  2
  1  3  1
  4  1  1
  2  5  1
  2  6  1
  3  7  1
  3  8  2
  4  9  1
  4 10  1
  5 11  1
  5 12  2
 13  6  1
  6 14  2
  7 15  1
  8 16  1
  8 17  1
  9 18  1
 19 11  1
 12 20  1
 12 21  1
 22 15  1
 15 23  2
 19 24  1
 19 25  1
 22 26  1
  7 11  2
  9 13  1
 10 16  2
 13 18  1
 20 25  2
 22 24  1
 24 26  1
M  END
> <Name>
Molecule9048

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
106

> <KregionPAH_Count>
0

> <Molecular_Weight>
348.30567

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
2

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9049
  MOLSOFT 08121118113D

 10 10  0  0  0  0  0  0  0  0999 V2000
   -0.9061    0.0875    0.0018 C   0  0  0
   -0.1450   -1.0792    0.0006 C   0  0  0
   -0.2797    1.3225    0.0019 C   0  0  0
   -2.2651    0.0136   -0.0028 O   0  0  0
    1.2396   -1.0013   -0.0004 C   0  0  0
   -0.7766   -2.3281    0.0010 N   0  0  0
    1.1006    1.3995    0.0008 C   0  0  0
   -2.7519    1.3571   -0.0002 C   0  0  0
    1.8631    0.2389   -0.0003 C   0  0  0
    3.2599    0.3195   -0.0014 N   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  2
  4  8  1
  5  9  2
  9 10  1
  7  9  1
M  END
> <Name>
Molecule9049

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1
1

> <KaziusIndex>
111
451

> <KregionPAH_Count>
0

> <Molecular_Weight>
138.1671

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9050
  MOLSOFT 08121118113D

  8  8  0  0  0  0  0  0  0  0999 V2000
    0.1287    0.0065    0.0749 C   0  0  0
   -1.3485    0.0030   -0.0034 N   0  3  0
    1.0256    1.2267    0.0568 C   0  0  0
    1.0263   -1.2124    0.1951 C   0  0  0
   -2.0562   -1.2232    0.0251 O   0  5  0
   -2.0549    1.2259   -0.1070 O   0  5  0
    2.4781    0.7156    0.1529 C   0  0  0
    2.3914   -0.7435   -0.3666 C   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  1
  4  8  1
  7  8  1
M  CHG  3   2   1   5  -1   6  -1
M  END
> <Name>
Molecule9050

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
120

> <KregionPAH_Count>
0

> <Molecular_Weight>
114.12252

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9051
  MOLSOFT 08121118113D

 15 17  0  0  0  0  0  0  0  0999 V2000
    0.2722   -0.3043   -0.0022 C   0  0  0
   -1.2011   -0.3310   -0.0016 C   0  0  0
    0.6440    1.0539    0.0003 C   0  0  0
    1.2598   -1.2805    0.0005 C   0  0  0
   -1.6225    1.0072    0.0012 C   0  0  0
   -2.1423   -1.3576   -0.0029 C   0  0  0
   -0.5004    1.8199    0.0023 N   0  0  0
    2.0008    1.3623    0.0008 C   0  0  0
    2.5340   -0.9410   -0.0010 N   0  0  0
    0.8729   -2.7370    0.0056 C   0  0  0
   -2.9839    1.2930    0.0017 C   0  0  0
   -3.4869   -1.0546   -0.0013 C   0  0  0
    2.9237    0.3276   -0.0013 C   0  0  0
   -3.9048    0.2672   -0.0007 C   0  0  0
    4.2826    0.6245   -0.0014 N   0  0  0
  1  2  1
  1  3  1
  1  4  2
  2  5  2
  2  6  1
  3  7  2
  3  8  1
  4  9  1
  4 10  1
  5 11  1
  6 12  2
  8 13  2
 11 14  2
 13 15  1
  5  7  1
  9 13  1
 12 14  1
M  END
> <Name>
Molecule9051

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
142

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.23583

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9052
  MOLSOFT 08121118113D

 20 24  0  0  0  0  0  0  0  0999 V2000
   -0.3106   -0.2137   -0.0014 C   0  0  0
   -1.6888    0.0636   -0.0012 C   0  0  0
    0.6156    0.8449    0.0000 C   0  0  0
    0.1506   -1.6027    0.0030 C   0  0  0
   -2.1273    1.4079    0.0005 C   0  0  0
   -2.6252   -0.9945   -0.0022 C   0  0  0
    2.0408    0.5218   -0.0003 C   0  0  0
    0.1551    2.1749    0.0021 C   0  0  0
    1.5087   -1.8756    0.0023 C   0  0  0
   -0.8443   -2.6754    0.0075 C   0  0  0
   -1.1734    2.4501    0.0015 C   0  0  0
   -3.5022    1.6720    0.0007 C   0  0  0
   -2.1625   -2.3796   -0.0040 C   0  0  0
   -3.9878   -0.6884   -0.0020 C   0  0  0
    2.4517   -0.8353   -0.0019 C   0  0  0
    3.0062    1.5362    0.0006 C   0  0  0
   -4.4058    0.6300   -0.0007 C   0  0  0
    3.8298   -1.1303   -0.0026 C   0  0  0
    4.3303    1.2127   -0.0001 C   0  0  0
    4.7393   -0.1187   -0.0017 C   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  2
  3  8  1
  4  9  1
  4 10  2
  5 11  1
  5 12  2
  6 13  2
  6 14  1
  7 15  1
  7 16  1
 12 17  1
 15 18  1
 16 19  2
 18 20  2
  8 11  2
  9 15  2
 10 13  1
 14 17  2
 19 20  1
M  END
> <Name>
Molecule9052

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
168

> <KregionPAH_Count>
1

> <Molecular_Weight>
252.30928

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
4

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9053
  MOLSOFT 08121118113D

  9  9  0  0  0  0  0  0  0  0999 V2000
   -0.7206    0.7999    0.0018 C   0  0  0
   -1.1458   -0.5218    0.0004 C   0  0  0
    0.6295    1.0910    0.0018 C   0  0  0
   -1.7323    1.9168   -0.0028 C   0  0  0
   -0.2135   -1.5512   -0.0011 C   0  0  0
   -2.5143   -0.8169    0.0009 N   0  0  0
    1.5615    0.0619    0.0003 C   0  0  0
    1.1362   -1.2602   -0.0012 C   0  0  0
    2.9301    0.3570   -0.0002 N   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  2
  5  8  2
  7  9  1
  7  8  1
M  END
> <Name>
Molecule9053

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1
1

> <KaziusIndex>
173
4164

> <KregionPAH_Count>
0

> <Molecular_Weight>
122.1677

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9054
  MOLSOFT 08121118113D

 24 26  0  0  1  0  0  0  0  0999 V2000
    0.6276   -2.4289    0.0551 N   0  0  0
   -0.2114   -2.4277   -1.1518 C   0  0  1
    1.4072   -1.2273    0.3173 C   0  0  2
   -0.4790   -2.6475    0.8058 C   0  0  0
   -1.4763   -2.4403   -0.3027 C   0  0  1
    0.0373   -0.7501   -1.8541 S   0  0  0
    1.5460   -0.2904   -0.9015 C   0  0  0
    2.7771   -1.6151    0.8112 C   0  0  0
   -0.6193   -2.9199    1.9793 O   0  0  0
   -2.0228   -1.0835   -0.2205 N   0  0  0
    1.5059    1.1791   -0.4772 C   0  0  0
    2.8175   -0.5988   -1.6945 C   0  0  0
    3.2047   -2.7428    0.6061 O   0  0  0
    3.4616   -0.8022    1.4175 O   0  0  0
   -3.3508   -0.8992   -0.0831 C   0  0  0
   -3.9130    0.4965    0.0014 C   0  0  0
   -4.0934   -1.8564   -0.0273 O   0  0  0
   -5.3334    0.4300    0.1432 O   0  0  0
   -5.7815    1.7111    0.2139 C   0  0  0
   -7.1380    1.9661    0.3557 C   0  0  0
   -4.8829    2.7659    0.1502 C   0  0  0
   -7.5908    3.2690    0.4272 C   0  0  0
   -5.3409    4.0674    0.2222 C   0  0  0
   -6.6935    4.3189    0.3577 C   0  0  0
  2  1  1
  3  1  1
  1  4  1
  2  5  1
  2  6  1
  3  7  1
  3  8  1
  4  9  2
  5 10  1
  7 11  1
  7 12  1
  8 13  2
  8 14  1
 10 15  1
 15 16  1
 15 17  2
 16 18  1
 18 19  1
 19 20  1
 19 21  2
 20 22  2
 21 23  1
 22 24  1
  5  4  1
  6  7  1
 23 24  2
M  END
> <Name>
Molecule9054

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
182

> <KregionPAH_Count>
0

> <Molecular_Weight>
350.38952

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9055
  MOLSOFT 08121118113D

 19 21  0  0  1  0  0  0  0  0999 V2000
   -0.3698   -0.0339   -0.1931 N   0  0  0
   -1.5859   -0.1608    0.4124 C   0  0  0
    0.9359   -0.2860    0.4217 C   0  0  2
   -0.5958    0.3686   -1.4891 C   0  0  0
   -2.5436    0.2939   -0.5471 C   0  0  0
   -1.9418   -0.5845    1.6036 N   0  0  0
    1.7421    0.9096    0.3467 O   0  0  0
    1.6887   -1.3242   -0.3951 C   0  0  0
   -1.8691    0.5471   -1.6909 N   0  0  0
   -3.8861    0.4325   -0.2083 C   0  0  0
   -3.3718   -0.7472    1.8977 C   0  0  0
    3.1054    0.4434    0.4589 C   0  0  1
    3.1357   -0.8564   -0.3750 C   0  0  1
    1.2375   -2.3033   -0.9392 O   0  0  0
   -4.1870    0.1851    1.1187 N   0  0  0
   -4.8412    0.7881   -1.1237 N   0  0  0
    4.0493    1.4725   -0.1663 C   0  0  0
    3.9420   -1.8306    0.2906 O   0  0  0
    3.9453    2.7078    0.5444 O   0  0  0
  1  2  1
  3  1  1
  1  4  1
  2  5  2
  2  6  1
  3  7  1
  3  8  1
  4  9  2
  5 10  1
  6 11  1
 12  7  1
 13  8  1
  8 14  2
 10 15  2
 10 16  1
 12 17  1
 13 18  1
 17 19  1
  5  9  1
 11 15  1
 12 13  1
M  END
> <Name>
Molecule9055

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
196

> <KregionPAH_Count>
0

> <Molecular_Weight>
267.24132

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9056
  MOLSOFT 08121118113D

 35 37  0  0  0  0  0  0  0  0999 V2000
   -1.8602   -1.6748   -0.2515 C   0  0  0
   -3.4565   -2.4051   -0.0995 S   0  0  0
   -0.8747   -2.3489   -0.8300 C   0  0  0
   -1.6159   -0.2822    0.2700 C   0  0  0
   -4.7653   -1.5099    0.6688 C   0  0  0
    0.0922   -1.6701   -1.5757 N   0  0  0
   -0.7983   -3.8467   -0.6827 C   0  0  0
   -2.3677    0.7273   -0.5999 C   0  0  0
   -6.1041   -2.1224    0.7962 C   0  0  0
   -4.5668   -0.3878    1.0942 O   0  0  0
    1.3407   -1.5265   -1.0887 C   0  0  0
   -2.1324    2.0691   -0.0974 O   0  0  0
   -7.1431   -1.4160    1.4043 C   0  0  0
   -6.3369   -3.4080    0.3038 C   0  0  0
    2.4201   -0.9216   -1.9489 C   0  0  0
    1.5955   -1.8842    0.0422 O   0  0  0
   -2.6980    3.1268   -0.7106 C   0  0  0
   -8.3908   -1.9935    1.5197 C   0  0  0
   -7.5889   -3.9736    0.4257 C   0  0  0
    3.7121   -0.8744   -1.1745 C   0  0  0
   -2.4586    4.4919   -0.1993 C   0  0  0
   -3.4050    2.9580   -1.6838 O   0  0  0
   -8.6133   -3.2698    1.0343 C   0  0  0
    4.0406    0.2383   -0.3977 C   0  0  0
    4.5982   -1.9332   -1.2109 C   0  0  0
   -3.0435    5.5906   -0.8325 C   0  0  0
   -1.6513    4.6890    0.9225 C   0  0  0
    5.1906    0.2399    0.2702 N   0  0  0
    3.1825    1.3235   -0.3243 N   0  0  0
    5.7252   -1.8573   -0.5173 N   0  0  0
   -2.8161    6.8624   -0.3497 C   0  0  0
   -1.4322    5.9666    1.3949 C   0  0  0
    6.0090   -0.7903    0.2023 C   0  0  0
   -2.0105    7.0510    0.7596 C   0  0  0
    7.3028   -0.7501    0.9740 C   0  0  0
  1  2  1
  1  3  2
  1  4  1
  2  5  1
  3  6  1
  3  7  1
  4  8  1
  5  9  1
  5 10  2
  6 11  1
  8 12  1
  9 13  2
  9 14  1
 11 15  1
 11 16  2
 12 17  1
 13 18  1
 14 19  2
 15 20  1
 17 21  1
 17 22  2
 18 23  2
 20 24  1
 20 25  2
 21 26  1
 21 27  2
 24 28  2
 24 29  1
 25 30  1
 26 31  2
 27 32  1
 28 33  1
 31 34  1
 33 35  1
 19 23  1
 30 33  2
 32 34  2
M  END
> <Name>
Molecule9056

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
212

> <KregionPAH_Count>
0

> <Molecular_Weight>
490.57404

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9057
  MOLSOFT 08121118113D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.6635    0.8545   -1.2648 N   0  0  0
    2.1023    2.2483   -1.4153 C   0  0  0
    1.4912    0.5773    0.3862 P   0  0  0
    2.8731    1.0154    1.2411 N   0  0  0
    0.2116    1.2403    0.9612 N   0  0  0
    1.0244   -0.9596    0.7102 N   0  0  0
    3.6305   -0.2202    1.4811 C   0  0  0
   -1.2466    0.9709    0.2641 P   0  0  0
   -0.1960   -1.5799   -0.0201 P   0  0  0
   -2.4788    1.8398    1.0118 N   0  0  0
   -1.2150    1.2350   -1.3978 N   0  0  0
   -1.2958   -0.5389    0.6186 N   0  0  0
   -0.0790   -1.4311   -1.6924 N   0  0  0
   -0.4746   -3.1724    0.4478 N   0  0  0
   -3.6760    0.9892    0.9776 C   0  0  0
   -1.5842    2.6411   -1.6088 C   0  0  0
    1.0530   -2.2678   -2.1124 C   0  0  0
   -1.9185   -3.4060    0.3113 C   0  0  0
  1  2  1
  1  3  1
  3  4  1
  3  5  2
  3  6  1
  4  7  1
  5  8  1
  6  9  2
  8 10  1
  8 11  1
  8 12  2
  9 13  1
  9 14  1
 10 15  1
 11 16  1
 13 17  1
 14 18  1
  9 12  1
M  END
> <Name>
Molecule9057

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
304

> <KregionPAH_Count>
0

> <Molecular_Weight>
315.23634

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9058
  MOLSOFT 08121118113D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.6476   -0.5483   -0.3806 O   0  0  0
   -0.7001    0.0161    0.0457 S   0  0  0
    1.6485    0.3001    0.1858 C   0  0  0
   -1.1016    1.1787   -1.2875 C   0  0  0
   -1.5439   -1.1268    0.0157 O   0  0  0
   -0.3894    0.6938    1.2555 O   0  0  0
    3.0348   -0.2145   -0.2068 C   0  0  0
  1  2  1
  1  3  1
  2  4  1
  2  5  2
  2  6  2
  3  7  1
M  END
> <Name>
Molecule9058

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
305

> <KregionPAH_Count>
0

> <Molecular_Weight>
124.15882

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9059
  MOLSOFT 08121118113D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -0.1133    0.5706   -0.2925 C   0  0  0
    0.5548   -0.6413   -0.3936 C   0  0  0
    0.5784    1.7138    0.0872 C   0  0  0
   -1.4811    0.6423   -0.5783 N   0  0  0
    1.9125   -0.7071   -0.1148 C   0  0  0
    1.9305    1.6453    0.3641 C   0  0  0
   -2.3469   -0.1669    0.0636 C   0  0  0
    2.5987    0.4405    0.2645 C   0  0  0
    2.5887   -1.9251   -0.2149 N   0  0  0
   -3.8007   -0.1813   -0.3333 C   0  0  0
   -1.9561   -0.8836    0.9607 O   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  3  6  2
  4  7  1
  5  8  2
  5  9  1
  7 10  1
  7 11  2
  6  8  1
M  END
> <Name>
Molecule9059

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
314

> <KregionPAH_Count>
0

> <Molecular_Weight>
150.1778

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9060
  MOLSOFT 08121118113D

 16 17  0  0  1  0  0  0  0  0999 V2000
   -1.1439    0.3033    0.2430 C   0  0  0
   -2.0461    1.3150   -0.1306 C   0  0  0
    0.1539    0.9606    0.4154 C   0  0  0
   -1.5865   -1.0156    0.3681 C   0  0  0
   -1.3352    2.4957   -0.1779 N   0  0  0
   -3.3780    0.9920   -0.3686 C   0  0  0
   -0.0275    2.2640    0.1503 C   0  0  0
    1.4476    0.2989    0.8148 C   0  0  0
   -2.9112   -1.3164    0.1230 C   0  0  0
   -3.8043   -0.3106   -0.2380 C   0  0  0
    2.3032    0.0586   -0.4306 C   0  0  1
   -3.3479   -2.5987    0.2431 O   0  0  0
    3.6750   -0.4070   -0.0154 C   0  0  0
    1.6704   -0.9685   -1.2687 N   0  0  0
    4.6494    0.4892    0.2063 O   0  0  0
    3.8978   -1.5870    0.1180 O   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  2
  3  8  1
  4  9  2
  6 10  2
 11  8  1
  9 12  1
 11 13  1
 11 14  1
 13 15  1
 13 16  2
  5  7  1
  9 10  1
M  END
> <Name>
Molecule9060

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
316

> <KregionPAH_Count>
0

> <Molecular_Weight>
220.22458

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9061
  MOLSOFT 08121118113D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.2081    0.6703    0.0102 C   0  0  0
   -1.4810   -0.7221   -0.0115 C   0  0  0
    0.1209    1.1159    0.0173 C   0  0  0
   -2.2794    1.5825    0.0302 C   0  0  0
   -0.4183   -1.6406   -0.0257 C   0  0  0
   -2.8167   -1.1606   -0.0179 C   0  0  0
    1.1520    0.1895    0.0029 C   0  0  0
   -3.5587    1.1194    0.0285 C   0  0  0
    0.8700   -1.1931   -0.0187 C   0  0  0
   -3.8265   -0.2484   -0.0033 C   0  0  0
    2.5523    0.6516    0.0102 C   0  0  0
    1.8914   -2.0867   -0.0321 O   0  0  0
    2.8288    1.9655   -0.1037 O   0  0  0
    3.4568   -0.1524    0.1190 O   0  0  0
  1  2  1
  1  3  2
  1  4  1
  2  5  2
  2  6  1
  3  7  1
  4  8  2
  5  9  1
  6 10  2
  7 11  1
  9 12  1
 11 13  1
 11 14  2
  7  9  2
  8 10  1
M  END
> <Name>
Molecule9061

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
354

> <KregionPAH_Count>
0

> <Molecular_Weight>
188.17942

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9062
  MOLSOFT 08121118113D

  7  6  0  0  0  0  0  0  0  0999 V2000
   -0.0259    0.1625   -0.0019 C   0  0  0
   -1.3559    0.2802   -0.0006 C   0  0  0
    0.8148    1.3606    0.0001 C   0  0  0
    0.7062   -1.4116    0.0012 Cl  0  0  0
   -2.2216   -0.9534   -0.0026 C   0  0  0
   -1.9914    1.6467    0.0030 C   0  0  0
    2.0234    1.2536   -0.0012 O   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  2
M  END
> <Name>
Molecule9062

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
378

> <KregionPAH_Count>
0

> <Molecular_Weight>
118.56148

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9063
  MOLSOFT 08121118113D

 16 19  0  0  0  0  0  0  0  0999 V2000
   -0.8368   -0.0410    0.0020 C   0  0  0
   -0.1117   -1.1142    0.0012 C   0  0  0
   -0.0582    1.1982    0.0013 C   0  0  0
   -2.3001   -0.0235   -0.0023 C   0  0  0
    1.3056   -0.7184   -0.0004 C   0  0  0
   -0.8253   -2.4074    0.0027 C   0  0  0
    1.3475    0.7651    0.0004 C   0  0  0
   -0.7137    2.3340    0.0013 C   0  0  0
   -2.9351   -1.1709   -0.0067 C   0  0  0
   -2.9468    1.3000   -0.0016 C   0  0  0
    2.4283   -1.3987   -0.0018 C   0  0  0
   -2.1446   -2.4200    0.0042 C   0  0  0
    2.4975    1.3908    0.0005 C   0  0  0
   -2.1838    2.3764    0.0014 C   0  0  0
    3.7215   -0.6930   -0.0015 C   0  0  0
    3.7557    0.6227   -0.0008 C   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  1
  3  8  2
  4  9  2
  4 10  1
  5 11  2
  6 12  2
  7 13  2
  8 14  1
 11 15  1
 13 16  1
  5  7  1
  9 12  1
 10 14  2
 15 16  2
M  END
> <Name>
Molecule9063

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
403

> <KregionPAH_Count>
0

> <Molecular_Weight>
202.2506

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9064
  MOLSOFT 08121118113D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.5168    0.0142   -0.0018 N   0  0  0
   -0.5976   -0.6355   -0.0011 N   0  0  0
    0.5106    1.4791    0.0002 C   0  0  0
    1.7886   -0.7130    0.0015 C   0  0  0
   -1.6550   -0.0310    0.0012 O   0  0  0
  1  2  1
  1  3  1
  1  4  1
  2  5  2
M  END
> <Name>
Molecule9064

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
434

> <KregionPAH_Count>
0

> <Molecular_Weight>
74.08184

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9065
  MOLSOFT 08121118113D

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.1317   -2.4062    0.0385 C   0  0  0
    1.2285   -2.9179   -0.0619 O   0  0  0
    0.0044   -0.9967    0.0234 C   0  0  0
    1.1539   -0.1745    0.0141 C   0  0  0
   -1.2741   -0.3937    0.0115 C   0  0  0
    1.0127    1.2825   -0.0021 C   0  0  0
    2.4430   -0.7307    0.0205 C   0  0  0
   -1.3962    1.0648   -0.0046 C   0  0  0
   -2.4426   -1.1720    0.0153 C   0  0  0
   -0.2543    1.8685   -0.0083 C   0  0  0
    2.1795    2.0764   -0.0106 C   0  0  0
    3.5295    0.0890    0.0116 C   0  0  0
   -2.6863    1.6367   -0.0157 C   0  0  0
   -3.6584   -0.5603    0.0040 C   0  0  0
    3.3985    1.4759   -0.0037 C   0  0  0
   -3.7780    0.8276   -0.0113 C   0  0  0
  1  2  2
  1  3  1
  3  4  2
  3  5  1
  4  6  1
  4  7  1
  5  8  2
  5  9  1
  6 10  2
  6 11  1
  7 12  2
  8 13  1
  9 14  2
 11 15  2
 13 16  2
  8 10  1
 12 15  1
 14 16  1
M  END
> <Name>
Molecule9065

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
439

> <KregionPAH_Count>
0

> <Molecular_Weight>
206.2393

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9066
  MOLSOFT 08121118113D

  7  6  0  0  1  0  0  0  0  0999 V2000
    0.4350   -0.5813   -0.4884 C   0  0  1
   -0.7544    0.1310   -0.0147 N   0  3  0
    1.6686   -0.0641    0.2542 C   0  0  0
    0.2714   -2.0793   -0.2239 C   0  0  0
   -1.0718    0.0724    1.1597 O   0  0  0
   -1.4257    0.7817   -0.7954 O   0  5  0
    1.8322    1.4340   -0.0102 C   0  0  0
  1  2  1
  1  3  1
  1  4  1
  2  5  2
  2  6  1
  3  7  1
M  CHG  2   2   1   6  -1
M  END
> <Name>
Molecule9066

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
496

> <KregionPAH_Count>
0

> <Molecular_Weight>
103.11976

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9067
  MOLSOFT 08121118113D

  6  5  0  0  1  0  0  0  0  0999 V2000
   -0.6195    0.2592   -0.1910 C   0  0  1
   -1.9425    0.7083    0.3739 C   0  0  0
    0.5175    0.9665    0.5491 C   0  0  0
   -0.4527   -1.5242    0.0145 Cl  0  0  0
   -2.8189    1.2985   -0.4005 C   0  0  0
    2.1003    0.4291   -0.1268 Cl  0  0  0
  1  2  1
  1  3  1
  1  4  1
  2  5  2
  3  6  1
M  END
> <Name>
Molecule9067

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
537

> <KregionPAH_Count>
0

> <Molecular_Weight>
124.99644

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9068
  MOLSOFT 08121118113D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.3683   -0.0045   -0.0645 S   0  0  0
   -1.1716   -0.2646    0.7513 C   0  0  0
    1.2138    1.1814    1.0169 C   0  0  0
    0.9749   -1.2884   -0.0092 O   0  0  0
   -0.0229    0.5935   -1.2928 O   0  0  0
   -2.2938    0.0210    0.1387 C   0  0  0
  1  2  1
  1  3  1
  1  4  2
  1  5  2
  2  6  2
M  END
> <Name>
Molecule9068

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
571

> <KregionPAH_Count>
0

> <Molecular_Weight>
106.14353

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9069
  MOLSOFT 08121118113D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.7256   -1.7071    0.1217 Br  0  0  0
   -1.2728    0.0993    0.0058 C   0  0  0
   -0.3202    1.1142   -0.0710 C   0  0  0
   -2.6174    0.4157   -0.0086 C   0  0  0
    1.1256    0.7806   -0.0627 C   0  0  0
   -0.7309    2.4430   -0.1561 C   0  0  0
   -3.0184    1.7363   -0.0932 C   0  0  0
    1.9523    1.2787    0.9421 C   0  0  0
    1.6605   -0.0367   -1.0567 C   0  0  0
   -2.0768    2.7476   -0.1639 C   0  0  0
    3.2965    0.9648    0.9452 C   0  0  0
    3.0058   -0.3440   -1.0439 C   0  0  0
    3.8230    0.1576   -0.0467 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  3  5  1
  3  6  1
  4  7  2
  5  8  2
  5  9  1
  6 10  2
  8 11  1
  9 12  2
 11 13  2
  7 10  1
 12 13  1
M  END
> <Name>
Molecule9069

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
577

> <KregionPAH_Count>
0

> <Molecular_Weight>
233.10386

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9070
  MOLSOFT 08121118113D

 39 41  0  0  1  0  0  0  0  0999 V2000
   -0.6389   -0.1122    0.1402 C   0  0  1
   -0.9430   -1.4730   -0.4896 C   0  0  1
    0.6994    0.4071   -0.3892 C   0  0  2
   -1.6755    0.8115   -0.1979 O   0  0  0
    0.1669   -2.4620   -0.1277 C   0  0  0
   -2.2245   -1.9702    0.0172 N   0  0  0
    1.8093   -0.5819   -0.0272 C   0  0  1
    0.9835    1.6780    0.1991 O   0  0  0
   -2.5006    0.9485    0.9607 C   0  0  2
    1.5052   -1.9427   -0.6570 C   0  0  1
   -2.9914   -2.7657   -0.7544 C   0  0  0
    3.0593   -0.0969   -0.5216 O   0  0  0
   -3.9429    1.2247    0.5301 C   0  0  1
   -2.0205    2.0269    1.7614 O   0  0  0
    2.5708   -2.8922   -0.3095 N   0  0  0
   -4.3096   -3.2772   -0.2330 C   0  0  2
   -2.6207   -3.0700   -1.8684 O   0  0  0
    3.6276    0.7093    0.5123 C   0  0  1
   -3.9766    2.5067   -0.3097 C   0  0  2
   -4.4243    0.1301   -0.2523 O   0  0  0
   -1.9121    3.1738    0.9204 C   0  0  0
   -4.0712   -4.1063    1.0305 C   0  0  0
   -4.9311   -4.0931   -1.2280 O   0  0  0
    4.4246   -0.1074    1.3681 O   0  0  0
    4.4941    1.8048   -0.1131 C   0  0  1
   -3.3063    3.6321    0.4864 C   0  0  1
   -5.3715    2.8705   -0.5921 N   0  0  0
   -5.3561   -4.6049    1.5387 N   0  0  0
    5.3429   -0.8258    0.5465 C   0  0  1
    5.5967    1.1506   -0.9534 C   0  0  2
    3.6844    2.6322   -0.9509 O   0  0  0
   -3.1849    4.8787   -0.3924 C   0  0  0
   -4.0926    3.9354    1.6404 O   0  0  0
   -5.5651    2.7090   -2.0393 C   0  0  0
    6.3498    0.1440   -0.0761 C   0  0  2
    6.0873   -1.8580    1.3959 C   0  0  0
    6.5042    2.1543   -1.4129 O   0  0  0
    7.2798   -0.5855   -0.8792 O   0  0  0
    5.1164   -2.7425    2.0540 N   0  0  0
  1  2  1
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  1
  3  8  1
  9  4  1
 10  5  1
  6 11  1
  7 12  1
  9 13  1
  9 14  1
 10 15  1
 16 11  1
 11 17  2
 18 12  1
 13 19  1
 13 20  1
 14 21  1
 16 22  1
 16 23  1
 18 24  1
 18 25  1
 19 26  1
 19 27  1
 22 28  1
 29 24  1
 25 30  1
 25 31  1
 26 32  1
 26 33  1
 27 34  1
 29 35  1
 29 36  1
 30 37  1
 35 38  1
 36 39  1
  7 10  1
 26 21  1
 30 35  1
M  END
> <Name>
Molecule9070

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
684

> <KregionPAH_Count>
0

> <Molecular_Weight>
569.60312

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9071
  MOLSOFT 08121118113D

  9  8  0  0  0  0  0  0  0  0999 V2000
   -5.6607    0.0087    0.0257 P   0  3  0
   -6.7516    1.4058   -0.4004 C   0  0  0
   -4.2696    0.6110    1.0384 C   0  0  0
   -6.6047   -1.2341    0.9678 C   0  0  0
   -5.0168   -0.7477   -1.5029 C   0  0  0
   -6.0115    2.3799   -1.1389 O   0  0  0
   -4.7743    1.2039    2.2366 O   0  0  0
   -5.7495   -2.3291    1.3018 O   0  0  0
   -6.1073   -1.2197   -2.2966 O   0  0  0
  1  2  1
  1  3  1
  1  4  1
  1  5  1
  2  6  1
  3  7  1
  4  8  1
  5  9  1
M  CHG  1   1   1
M  END
> <Name>
Molecule9071

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
689

> <KregionPAH_Count>
0

> <Molecular_Weight>
155.10944

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9072
  MOLSOFT 08121118113D

 21 25  0  0  0  0  0  0  0  0999 V2000
    0.9187   -0.0180   -0.0042 C   0  0  0
   -0.2443   -0.9194   -0.0037 C   0  0  0
    0.4439    1.3076   -0.0020 C   0  0  0
    2.3137   -0.2496   -0.0013 C   0  0  0
   -1.3769   -0.0960   -0.0013 C   0  0  0
   -0.4673   -2.2886   -0.0045 C   0  0  0
   -1.0310    1.2587   -0.0001 C   0  0  0
    1.3525    2.3764   -0.0019 C   0  0  0
    3.2043    0.8511   -0.0028 C   0  0  0
    2.8309   -1.5536    0.0037 C   0  0  0
   -2.6903   -0.5723   -0.0003 C   0  0  0
   -1.7711   -2.7775   -0.0029 C   0  0  0
   -2.0728    2.1734    0.0027 C   0  0  0
    2.6925    2.1629   -0.0040 C   0  0  0
    4.5892    0.6154    0.0003 C   0  0  0
    4.1796   -1.7457    0.0069 C   0  0  0
   -3.7246    0.3837    0.0023 C   0  0  0
   -2.8728   -1.9641   -0.0014 C   0  0  0
   -3.3905    1.7240    0.0042 C   0  0  0
    5.0565   -0.6637    0.0051 C   0  0  0
   -5.0191   -0.0029    0.0032 F   0  0  0
  1  2  1
  1  3  2
  1  4  1
  2  5  2
  2  6  1
  3  7  1
  3  8  1
  4  9  2
  4 10  1
  5 11  1
  6 12  2
  7 13  2
  8 14  2
  9 15  1
 10 16  2
 11 17  1
 11 18  2
 13 19  1
 15 20  2
 17 21  1
  5  7  1
  9 14  1
 12 18  1
 16 20  1
 17 19  2
M  END
> <Name>
Molecule9072

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
691

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.29974

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9073
  MOLSOFT 08121118113D

 41 44  0  0  0  0  0  0  0  0999 V2000
    1.5064   -0.2867    0.0000 C   0  0  0
    0.8644   -0.9019   -0.8834 C   0  0  0
   -0.8644    0.9019   -0.8833 C   0  0  0
   -0.9019   -0.8644    0.8833 C   0  0  0
    0.9019    0.8643    0.8833 C   0  0  0
    1.6847   -1.7579   -0.0450 O   0  0  0
   -1.6847    1.7578   -0.0450 O   0  0  0
   -1.7579   -1.6847    0.0450 O   0  0  0
    1.7579    1.6846    0.0450 O   0  0  0
    2.5312   -2.6412   -0.6087 C   0  0  0
   -2.5312    2.6412   -0.6086 C   0  0  0
   -2.6412   -2.5313    0.6086 C   0  0  0
    2.6412    2.5312    0.6087 C   0  0  0
    3.3658   -3.5121    0.2442 C   0  0  0
    2.6083   -2.7217   -1.8183 O   0  0  0
   -3.3658    3.5120    0.2443 C   0  0  0
   -2.6084    2.7217   -1.8182 O   0  0  0
   -3.5120   -3.3658   -0.2443 C   0  0  0
   -2.7217   -2.6084    1.8182 O   0  0  0
    3.5120    3.3658   -0.2443 C   0  0  0
    2.7217    2.6083    1.8182 O   0  0  0
    4.2442   -4.4286   -0.3367 C   0  0  0
    3.2838   -3.4181    1.6351 C   0  0  0
   -4.2444    4.4289   -0.3367 C   0  0  0
   -3.2838    3.4181    1.6348 C   0  0  0
   -4.4286   -4.2442    0.3366 C   0  0  0
   -3.4262   -3.2754   -1.6352 C   0  0  0
    4.4289    4.2444    0.3367 C   0  0  0
    3.4262    3.2754   -1.6348 C   0  0  0
    5.0210   -5.2386    0.4658 C   0  0  0
    4.0662   -4.2339    2.4255 C   0  0  0
   -5.0210    5.2385    0.4656 C   0  0  0
   -4.0665    4.2341    2.4255 C   0  0  0
   -5.2392   -5.0204   -0.4659 C   0  0  0
   -4.2425   -4.0571   -2.4256 C   0  0  0
    5.2392    5.0203   -0.4655 C   0  0  0
    4.2428    4.0574   -2.4254 C   0  0  0
    4.9310   -5.1439    1.8431 C   0  0  0
   -4.9310    5.1438    1.8433 C   0  0  0
   -5.1452   -4.9296   -1.8432 C   0  0  0
    5.1452    4.9296   -1.8432 C   0  0  0
  1  2  1
  1  3  1
  1  4  1
  1  5  1
  2  6  1
  3  7  1
  4  8  1
  5  9  1
  6 10  1
  7 11  1
  8 12  1
  9 13  1
 10 14  1
 10 15  2
 11 16  1
 11 17  2
 12 18  1
 12 19  2
 13 20  1
 13 21  2
 14 22  2
 14 23  1
 16 24  1
 16 25  2
 18 26  2
 18 27  1
 20 28  1
 20 29  2
 22 30  1
 23 31  2
 24 32  2
 25 33  1
 26 34  1
 27 35  2
 28 36  2
 29 37  1
 30 38  2
 32 39  1
 34 40  2
 36 41  1
 31 38  1
 33 39  2
 35 40  1
 37 41  2
M  END
> <Name>
Molecule9073

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
711

> <KregionPAH_Count>
0

> <Molecular_Weight>
552.57061

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9074
  MOLSOFT 08121118113D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -1.1646    0.8922    0.0028 C   0  0  0
   -1.2063   -0.5271    0.0016 C   0  0  0
    0.0000    1.5390    0.0023 N   0  0  0
   -2.3787    1.6083   -0.0013 C   0  0  0
    0.0001   -1.2553    0.0003 C   0  0  0
   -2.4472   -1.1860    0.0012 C   0  0  0
    1.1642    0.8922    0.0011 C   0  0  0
   -3.5604    0.9362   -0.0064 C   0  0  0
    1.2061   -0.5271    0.0003 C   0  0  0
    0.0003   -2.6335   -0.0005 N   0  0  0
   -3.5970   -0.4577    0.0020 C   0  0  0
    2.3788    1.6085    0.0007 C   0  0  0
    2.4475   -1.1860   -0.0015 C   0  0  0
    3.5602    0.9366   -0.0010 C   0  0  0
    3.5968   -0.4578   -0.0020 C   0  0  0
  1  2  1
  1  3  2
  1  4  1
  2  5  2
  2  6  1
  3  7  1
  4  8  2
  5  9  1
  5 10  1
  6 11  2
  7 12  2
  9 13  2
 12 14  1
 13 15  1
  7  9  1
  8 11  1
 14 15  2
M  END
> <Name>
Molecule9074

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1
1

> <KaziusIndex>
728
2370

> <KregionPAH_Count>
0

> <Molecular_Weight>
194.2319

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9075
  MOLSOFT 08121118113D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.7418    0.0041   -0.0023 C   0  0  0
   -0.7418   -0.0041   -0.0023 C   0  0  0
    1.4259    1.2177   -0.0023 C   0  0  0
    1.4059   -1.1442    0.0033 N   0  0  0
   -1.4259   -1.2177   -0.0023 C   0  0  0
   -1.4059    1.1441    0.0032 N   0  0  0
    2.8102    1.2095   -0.0018 C   0  0  0
    2.7226   -1.1805    0.0039 C   0  0  0
   -2.8102   -1.2095   -0.0018 C   0  0  0
   -2.7226    1.1805    0.0039 C   0  0  0
    3.4652   -0.0137   -0.0014 C   0  0  0
   -3.4652    0.0138   -0.0013 C   0  0  0
  1  2  1
  1  3  1
  1  4  2
  2  5  1
  2  6  2
  3  7  2
  4  8  1
  5  9  2
  6 10  1
  7 11  1
  9 12  1
  8 11  2
 10 12  2
M  END
> <Name>
Molecule9075

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
764

> <KregionPAH_Count>
0

> <Molecular_Weight>
156.18392

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9076
  MOLSOFT 08121118113D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.2613    0.8004    0.0019 C   0  0  0
   -0.6831   -0.2520    0.0009 C   0  0  0
    1.6408    0.4944    0.0015 C   0  0  0
   -0.1707    2.1429   -0.0026 C   0  0  0
   -2.0424    0.0595    0.0017 C   0  0  0
   -0.1981   -1.6352   -0.0006 C   0  0  0
    2.0500   -0.9174    0.0000 C   0  0  0
    2.5638    1.5313    0.0020 C   0  0  0
   -1.5524    2.4171   -0.0075 C   0  0  0
    0.7908    3.1660   -0.0015 C   0  0  0
   -2.4530    1.3964    0.0036 C   0  0  0
   -2.9647   -0.9324    0.0004 O   0  0  0
    1.1232   -1.8942   -0.0005 N   0  0  0
   -0.9945   -2.5550   -0.0015 O   0  0  0
    3.2318   -1.2047   -0.0007 O   0  0  0
    2.1306    2.8504    0.0029 C   0  0  0
   -4.2478   -0.3034    0.0017 C   0  0  0
    1.5688   -3.2898   -0.0009 C   0  0  0
  1  2  1
  1  3  2
  1  4  1
  2  5  2
  2  6  1
  3  7  1
  3  8  1
  4  9  1
  4 10  2
  5 11  1
  5 12  1
  6 13  1
  6 14  2
  7 15  2
  8 16  2
 12 17  1
 13 18  1
  7 13  1
  9 11  2
 10 16  1
M  END
> <Name>
Molecule9076

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
818

> <KregionPAH_Count>
0

> <Molecular_Weight>
241.24204

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9077
  MOLSOFT 08121118113D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.6796    0.0001 C   0  0  0
   -1.1573    0.1905    0.4178 C   0  0  0
    1.1573    0.1904   -0.4179 C   0  0  0
   -2.2126    0.1121   -0.1641 O   0  0  0
    2.2126    0.1121    0.1640 O   0  0  0
  1  2  1
  1  3  1
  2  4  2
  3  5  2
M  END
> <Name>
Molecule9077

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
832

> <KregionPAH_Count>
0

> <Molecular_Weight>
72.06265

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
2

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9078
  MOLSOFT 08121118113D

 18 21  0  0  0  0  0  0  0  0999 V2000
    0.2581    0.4709   -0.0036 C   0  0  0
    0.0578   -0.9324   -0.0011 C   0  0  0
    1.7195    0.7349   -0.0023 C   0  0  0
   -0.8125    1.3214   -0.0016 C   0  0  0
    1.3910   -1.5765    0.0019 C   0  0  0
   -1.2173   -1.4603   -0.0016 C   0  0  0
    2.3998   -0.4947    0.0010 C   0  0  0
    2.4461    1.9197   -0.0034 C   0  0  0
   -2.1235    0.8064    0.0030 C   0  0  0
    1.6147   -2.7709    0.0049 O   0  0  0
   -2.3284   -0.5963   -0.0047 C   0  0  0
    3.7922   -0.5154    0.0024 C   0  0  0
    3.8294    1.8833   -0.0012 C   0  0  0
   -3.2356    1.6625    0.0057 C   0  0  0
   -3.6381   -1.1019   -0.0048 C   0  0  0
    4.4989    0.6730    0.0005 C   0  0  0
   -4.4938    1.1369    0.0106 C   0  0  0
   -4.6946   -0.2402   -0.0073 C   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  2
  3  8  1
  4  9  2
  5 10  2
  6 11  2
  7 12  1
  8 13  2
  9 14  1
 11 15  1
 12 16  2
 14 17  2
 15 18  2
  5  7  1
  9 11  1
 13 16  1
 17 18  1
M  END
> <Name>
Molecule9078

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
861

> <KregionPAH_Count>
0

> <Molecular_Weight>
230.2607

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9079
  MOLSOFT 08121118113D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.1494   -0.0895    0.4410 C   0  0  0
   -1.2166   -0.6094    0.3112 C   0  0  0
    0.3362    1.2993    0.3154 C   0  0  0
    1.2867   -0.9913    0.7005 C   0  0  0
   -2.2784    0.2834    0.0692 C   0  0  0
   -1.4657   -1.9840    0.4264 C   0  0  0
   -0.8261    2.1504    0.0641 C   0  0  0
    1.6243    1.8649    0.4291 C   0  0  0
    2.0003   -1.5616   -0.3741 C   0  0  0
    1.6682   -1.2817    2.0106 C   0  0  0
   -2.0589    1.6104   -0.0443 O   0  0  0
   -3.5673   -0.2148   -0.0525 C   0  0  0
   -2.7381   -2.4572    0.3038 C   0  0  0
   -0.6577    3.4986   -0.0596 C   0  0  0
    1.7878    3.2021    0.3054 C   0  0  0
    3.0727   -2.4112   -0.1128 C   0  0  0
    1.6134   -1.2598   -1.7667 C   0  0  0
    2.7345   -2.1266    2.2476 C   0  0  0
   -3.7969   -1.5783    0.0646 C   0  0  0
    0.6313    4.0604    0.0551 C   0  0  0
    3.4312   -2.6903    1.1923 C   0  0  0
    2.2981   -1.8071   -2.7898 O   0  0  0
    0.6777   -0.5179   -1.9899 O   0  0  0
   -5.0899   -2.0731   -0.0580 N   0  0  0
    0.7945    5.3722   -0.0654 N   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  2
  3  8  1
  4  9  2
  4 10  1
  5 11  1
  5 12  2
  6 13  2
  7 14  1
  8 15  2
  9 16  1
  9 17  1
 10 18  2
 12 19  1
 14 20  2
 16 21  2
 17 22  1
 17 23  2
 19 24  2  3
 20 25  1
  7 11  1
 13 19  1
 15 20  1
 18 21  1
M  END
> <Name>
Molecule9079

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
939

> <KregionPAH_Count>
0

> <Molecular_Weight>
330.33676

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9080
  MOLSOFT 08121118113D

  6  5  0  0  0  0  0  0  0  0999 V2000
   -3.4245   -0.9821   -0.4531 C   0  0  0
   -4.4646   -0.1629    0.1740 N   0  0  0
   -2.2825   -1.2048    0.5404 C   0  0  0
   -4.7880    0.9745   -0.3414 N   0  0  0
   -1.1963   -2.0603   -0.1145 C   0  0  0
   -5.6528    1.6556    0.1800 O   0  0  0
  1  2  1
  1  3  1
  2  4  2
  3  5  1
  4  6  1
M  END
> <Name>
Molecule9080

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
950

> <KregionPAH_Count>
0

> <Molecular_Weight>
88.10842

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9081
  MOLSOFT 08121118113D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -1.2313   -0.0001    0.1024 C   0  0  0
   -0.4817   -1.2564    0.0663 C   0  0  0
   -0.4817    1.2565    0.0665 C   0  0  0
   -2.6358   -0.0001    0.1642 C   0  0  0
    0.9336   -1.2232   -0.0018 C   0  0  0
   -1.1473   -2.4872    0.0986 C   0  0  0
    0.9333    1.2234   -0.0016 C   0  0  0
   -1.1474    2.4872    0.0982 C   0  0  0
   -3.4460   -0.0002   -1.1065 C   0  0  0
   -3.1968   -0.0002    1.2428 O   0  0  0
    1.6194    0.0000   -0.0337 C   0  0  0
    1.6456   -2.4436   -0.0362 C   0  0  0
   -0.4345   -3.6500    0.0647 C   0  0  0
    1.6453    2.4438   -0.0357 C   0  0  0
   -0.4348    3.6501    0.0635 C   0  0  0
   -4.9364   -0.0002   -0.7610 C   0  0  0
    2.9693    0.0000   -0.0976 O   0  0  0
    0.9541   -3.6349   -0.0030 C   0  0  0
    3.0007   -2.4421   -0.1009 O   0  0  0
    0.9538    3.6351   -0.0023 C   0  0  0
    3.0005    2.4423   -0.1004 O   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  2
  3  8  1
  4  9  1
  4 10  2
  5 11  2
  5 12  1
  6 13  2
  7 14  1
  8 15  2
  9 16  1
 11 17  1
 12 18  2
 12 19  1
 14 20  2
 14 21  1
  7 11  1
 13 18  1
 15 20  1
M  END
> <Name>
Molecule9081

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
958

> <KregionPAH_Count>
0

> <Molecular_Weight>
282.29066

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9082
  MOLSOFT 08121118113D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -4.4454    1.7934   -0.8039 C   0  0  0
   -4.4203    0.4664   -0.3209 C   0  0  0
   -3.4640    2.2825   -1.6364 C   0  0  0
   -5.8107    2.7917   -0.2616 S   0  0  0
   -3.3295   -0.3469   -0.6973 C   0  0  0
   -5.4767   -0.0656    0.5252 C   0  0  0
   -2.4113    1.4613   -2.0022 C   0  0  0
   -3.5349    3.6995   -2.1447 C   0  0  0
   -6.7619    2.0296    1.0299 C   0  0  0
   -2.3485    0.1610   -1.5305 C   0  0  0
   -3.2411   -1.6533   -0.2322 N   0  0  0
   -6.4766    0.6722    1.2893 C   0  0  0
   -5.5340   -1.2799    0.6056 O   0  0  0
   -2.4081    3.9616   -2.9834 O   0  0  0
   -7.7210    2.7180    1.7415 C   0  0  0
   -2.1082   -2.4953   -0.6243 C   0  0  0
   -7.1948    0.0393    2.3161 C   0  0  0
   -8.4146    2.0624    2.7417 C   0  0  0
   -2.2519   -3.8757    0.0196 C   0  0  0
   -8.1387    0.7304    3.0179 C   0  0  0
   -1.1159   -4.7200   -0.3735 N   0  0  0
   -0.4924   -5.1943    0.8692 C   0  0  0
   -1.6790   -5.9014   -1.0408 C   0  0  0
    0.9837   -4.7921    0.8849 C   0  0  0
   -1.1179   -6.0009   -2.4607 C   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  2
  3  8  1
  4  9  1
  5 10  2
  5 11  1
  6 12  1
  6 13  2
  8 14  1
  9 15  2
 11 16  1
 12 17  2
 15 18  1
 16 19  1
 17 20  1
 19 21  1
 21 22  1
 21 23  1
 22 24  1
 23 25  1
  7 10  1
  9 12  1
 18 20  2
M  END
> <Name>
Molecule9082

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
979

> <KregionPAH_Count>
0

> <Molecular_Weight>
356.48175

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9083
  MOLSOFT 08121118113D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.0073   -0.0134    0.4076 C   0  0  0
    0.6074   -0.0317    0.9653 C   0  0  0
    2.6494    1.1916    0.1909 C   0  0  0
    2.6513   -1.2016    0.1180 C   0  0  0
   -0.3577    0.0044   -0.1364 N   0  0  0
    3.9333    1.2084   -0.3206 C   0  0  0
    3.9356   -1.1848   -0.3936 C   0  0  0
   -1.6797   -0.0041    0.1253 C   0  0  0
    4.5754    0.0200   -0.6156 C   0  0  0
   -2.6724    0.0330   -1.0080 C   0  0  0
   -2.0706   -0.0417    1.2728 O   0  0  0
   -4.3473    0.0112   -0.3408 Cl  0  0  0
  1  2  1
  1  3  1
  1  4  2
  2  5  1
  3  6  2
  4  7  1
  5  8  1
  6  9  1
  8 10  1
  8 11  2
 10 12  1
  7  9  2
M  END
> <Name>
Molecule9083

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
986

> <KregionPAH_Count>
0

> <Molecular_Weight>
183.6348

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9084
  MOLSOFT 08121118113D

 21 25  0  0  0  0  0  0  0  0999 V2000
   -0.0804   -0.0520   -0.0068 C   0  0  0
    0.4616   -1.3512   -0.0048 C   0  0  0
    1.0354    0.9085   -0.0035 C   0  0  0
   -1.4851    0.1079   -0.0059 C   0  0  0
    1.9325   -1.2268   -0.0012 C   0  0  0
   -0.3905   -2.4652   -0.0055 C   0  0  0
    2.2083    0.1445    0.0003 C   0  0  0
    1.1885    2.2868   -0.0030 C   0  0  0
   -2.3184   -1.0371    0.0023 C   0  0  0
   -2.0678    1.3844   -0.0126 C   0  0  0
    3.0217   -2.0826    0.0011 C   0  0  0
   -1.7401   -2.3208   -0.0049 C   0  0  0
    3.4964    0.6854    0.0042 C   0  0  0
    2.4665    2.8414    0.0020 C   0  0  0
   -3.7135   -0.8732    0.0084 C   0  0  0
   -3.4238    1.5087   -0.0074 C   0  0  0
    4.3140   -1.5594    0.0052 C   0  0  0
    3.6081    2.0861    0.0042 C   0  0  0
    4.5745   -0.2162    0.0070 C   0  0  0
   -4.2465    0.3821    0.0040 C   0  0  0
   -5.5886    0.5366    0.0108 F   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  2
  3  8  1
  4  9  2
  4 10  1
  5 11  2
  6 12  2
  7 13  1
  8 14  2
  9 15  1
 10 16  2
 11 17  1
 13 18  2
 13 19  1
 15 20  2
 20 21  1
  5  7  1
  9 12  1
 14 18  1
 16 20  1
 17 19  2
M  END
> <Name>
Molecule9084

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
990

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.29974

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9085
  MOLSOFT 08121118113D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -3.4247    0.5480   -0.0156 C   0  0  0
   -3.3648   -0.8629    0.0060 C   0  0  0
   -2.2883    1.2630   -0.0151 N   0  3  0
   -4.6771    1.1839   -0.0315 C   0  0  0
   -2.1458   -1.4860    0.0268 N   0  3  0
   -4.5478   -1.6011    0.0064 C   0  0  0
   -1.1086    0.6441    0.0061 C   0  0  0
   -2.3360    2.4799   -0.0337 O   0  5  0
   -5.8149    0.4337   -0.0258 C   0  0  0
   -1.0328   -0.7484    0.0263 C   0  0  0
   -2.0662   -2.8996    0.0481 O   0  5  0
   -5.7511   -0.9560   -0.0141 C   0  0  0
    0.1313    1.4406    0.0069 C   0  0  0
    1.2847    0.8458    0.0275 N   0  0  0
    2.4634    1.6030    0.0282 N   0  0  0
    3.6612    0.9854    0.0496 C   0  0  0
    3.7249   -0.3597    0.0702 O   0  0  0
    4.6836    1.6422    0.0502 O   0  0  0
    5.0096   -1.0274   -0.0392 C   0  0  0
    5.8868   -0.6443    1.1543 C   0  0  0
    4.7975   -2.5426   -0.0508 C   0  0  0
    5.6982   -0.5989   -1.3366 C   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  2
  3  8  1
  4  9  2
  5 10  2
  5 11  1
  6 12  2
  7 13  1
 13 14  2
 14 15  1
 15 16  1
 16 17  1
 16 18  2
 17 19  1
 19 20  1
 19 21  1
 19 22  1
  7 10  1
  9 12  1
M  CHG  4   3   1   5   1   8  -1  11  -1
M  END
> <Name>
Molecule9085

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1017

> <KregionPAH_Count>
0

> <Molecular_Weight>
304.30123

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9086
  MOLSOFT 08121118113D

 10 10  0  0  0  0  0  0  0  0999 V2000
   -0.7098    0.2699    0.0018 C   0  0  0
   -0.7152   -1.1233    0.0004 C   0  0  0
    0.4927    0.9557    0.0017 C   0  0  0
   -1.8845    0.9554   -0.0024 O   0  0  0
    0.4831   -1.8204   -0.0010 C   0  0  0
   -1.9327   -1.8204    0.0010 N   0  0  0
    1.6912    0.2538    0.0003 C   0  0  0
   -1.5518    2.3451    0.0003 C   0  0  0
    1.6833   -1.1342   -0.0011 C   0  0  0
    2.9076    0.9465   -0.0003 N   0  0  0
  1  2  1
  1  3  2
  1  4  1
  2  5  2
  2  6  1
  3  7  1
  4  8  1
  5  9  1
  7 10  1
  7  9  2
M  END
> <Name>
Molecule9086

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1027

> <KregionPAH_Count>
0

> <Molecular_Weight>
138.1671

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9087
  MOLSOFT 08121118113D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -0.7153   -0.3586   -0.2163 C   0  0  0
   -2.1903   -0.4083   -0.0639 C   0  0  0
   -0.2819    0.9605   -0.1025 C   0  0  0
    0.2194   -1.3730   -0.4348 C   0  0  0
   -2.6790    0.8784    0.1451 C   0  0  0
   -3.0819   -1.4825   -0.0991 C   0  0  0
   -1.4999    1.8201    0.1329 C   0  0  0
    1.0570    1.2645   -0.2090 C   0  0  0
    1.5585   -1.0660   -0.5421 C   0  0  0
   -4.0310    1.0890    0.3159 C   0  0  0
   -4.4325   -1.2622    0.0724 C   0  0  0
    1.9839    0.2522   -0.4313 C   0  0  0
   -4.9086    0.0201    0.2803 C   0  0  0
    3.3435    0.5600   -0.5396 N   0  0  0
    4.2410   -0.0660    0.2472 C   0  0  0
    5.7156    0.1658    0.0404 C   0  0  0
    3.8618   -0.8161    1.1217 O   0  0  0
  1  2  1
  1  3  2
  1  4  1
  2  5  2
  2  6  1
  3  7  1
  3  8  1
  4  9  2
  5 10  1
  6 11  2
  8 12  2
 10 13  2
 12 14  1
 14 15  1
 15 16  1
 15 17  2
  5  7  1
  9 12  1
 11 13  1
M  END
> <Name>
Molecule9087

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1064

> <KregionPAH_Count>
0

> <Molecular_Weight>
223.26981

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9088
  MOLSOFT 08121118113D

 28 31  0  0  1  0  0  0  0  0999 V2000
    0.1408   -0.7568    0.5256 C   0  0  1
    1.3489   -0.7946   -0.3909 C   0  0  1
   -0.7469    0.4252    0.0501 C   0  0  1
   -0.8263   -1.9391    0.4001 C   0  0  0
    2.1371    0.5042   -0.1602 C   0  0  1
    2.2404   -1.9892   -0.0484 C   0  0  2
   -2.0704    0.1793    0.7668 C   0  0  2
   -0.0167    1.7059    0.4028 C   0  0  0
   -0.9528    0.3444   -1.4638 C   0  0  0
   -2.1588   -1.3570    0.9464 C   0  0  0
    3.3648    0.5150   -1.0719 C   0  0  2
    1.2789    1.7362   -0.4256 C   0  0  0
    3.4752   -1.9788   -0.9520 C   0  0  0
    1.5114   -3.2013   -0.2519 O   0  0  0
   -3.2249    0.6567   -0.1163 C   0  0  1
    4.2573   -0.6819   -0.7352 C   0  0  2
    4.1489    1.8112   -0.8562 C   0  0  0
    2.9173    0.4235   -2.5321 C   0  0  0
   -4.5451    0.1101    0.4306 C   0  0  0
   -3.2675    2.1862   -0.1172 C   0  0  0
    4.6984   -0.5914    0.7272 C   0  0  0
    4.5900    1.9017    0.6061 C   0  0  0
   -5.6997    0.5876   -0.4525 C   0  0  0
    5.4808    0.7050    0.9453 C   0  0  1
   -7.0001    0.0492    0.0863 C   0  0  0
    5.8918    0.7893    2.3113 O   0  0  0
   -8.1550    0.3410   -0.5324 O   0  0  0
   -7.0031   -0.6452    1.0751 O   0  0  0
  1  2  1
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  1
  3  8  1
  3  9  1
  4 10  1
  5 11  1
  5 12  1
  6 13  1
  6 14  1
  7 15  1
 11 16  1
 11 17  1
 11 18  1
 15 19  1
 15 20  1
 16 21  1
 17 22  1
 19 23  1
 24 21  1
 23 25  1
 24 26  1
 25 27  1
 25 28  2
  7 10  1
  8 12  1
 16 13  1
 24 22  1
M  END
> <Name>
Molecule9088

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1072

> <KregionPAH_Count>
0

> <Molecular_Weight>
392.57199

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
3

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9089
  MOLSOFT 08121118113D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.6419    0.3626   -0.0017 C   0  0  0
   -0.7103    0.5446   -0.0018 N   0  0  0
    1.4986    1.4691   -0.0017 C   0  0  0
    1.1755   -0.9306    0.0042 C   0  0  0
   -1.4986   -0.4765   -0.0019 N   0  0  0
    2.8619    1.2815   -0.0011 C   0  0  0
    2.5403   -1.1100    0.0047 C   0  0  0
   -2.8536   -0.2942   -0.0020 C   0  0  0
    3.3890   -0.0070   -0.0006 C   0  0  0
   -3.7209   -1.3948   -0.0020 C   0  0  0
   -3.3977    0.9931    0.0038 C   0  0  0
    4.7690   -0.1927   -0.0004 N   0  0  0
   -5.0836   -1.1553   -0.0017 C   0  0  0
   -4.7026    1.1677    0.0042 N   0  0  0
    5.3258   -1.5478    0.0001 C   0  0  0
    5.6642    0.9670   -0.0009 C   0  0  0
   -5.5422    0.1498   -0.0012 C   0  0  0
  1  2  1
  1  3  1
  1  4  2
  2  5  2
  3  6  2
  4  7  1
  5  8  1
  6  9  1
  8 10  2
  8 11  1
  9 12  1
 10 13  1
 11 14  2
 12 15  1
 12 16  1
 13 17  2
  7  9  2
 14 17  1
M  END
> <Name>
Molecule9089

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1083

> <KregionPAH_Count>
0

> <Molecular_Weight>
226.27705

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9090
  MOLSOFT 08121118113D

 34 36  0  0  1  0  0  0  0  0999 V2000
   -0.2859   -1.4758   -0.4595 C   0  0  2
   -1.5369   -1.8786    0.3252 C   0  0  2
    0.3804   -0.2810    0.0649 N   0  0  0
   -1.2234   -1.1937   -1.6150 C   0  0  0
   -2.3259   -1.3949   -0.8284 N   0  0  0
   -1.8977   -0.6526    1.6407 S   0  0  0
    1.4773   -0.4166    1.0264 C   0  0  2
   -0.0159    0.9428   -0.3372 C   0  0  0
   -1.0611   -0.9029   -2.7812 O   0  0  0
   -3.1808   -0.2392   -0.5956 C   0  0  2
   -3.4046    0.0980    0.8925 C   0  0  0
    2.6652   -1.0483    0.3474 C   0  0  0
    1.0342   -1.2860    2.1748 C   0  0  0
    0.7322    2.1667    0.1248 C   0  0  1
   -0.9746    1.0591   -1.0710 O   0  0  0
   -4.5123   -0.4558   -1.2673 C   0  0  0
   -4.6759   -0.5663    1.4249 C   0  0  0
   -3.4394    1.6108    1.1186 C   0  0  0
    3.8949   -0.4175    0.3804 C   0  0  0
    2.5246   -2.2607   -0.3027 C   0  0  0
    1.7430   -1.3015    3.3209 N   0  0  0
    0.0396   -1.9718    2.0675 O   0  0  0
    1.5016    2.7689   -1.0526 C   0  0  0
   -0.2212    3.1562    0.6443 N   0  0  0
   -5.1716    0.5843   -1.8014 O   0  0  0
   -4.9864   -1.5657   -1.3250 O   0  0  0
    4.9856   -0.9948   -0.2409 C   0  0  0
    3.6119   -2.8419   -0.9254 C   0  0  0
    2.2496    3.9928   -0.5905 C   0  0  0
   -0.1685    3.0646    2.1095 C   0  0  0
    4.8460   -2.2082   -0.8982 C   0  0  0
    2.9987    4.6894   -1.4596 O   0  0  0
    2.1750    4.3470    0.5622 O   0  0  0
    5.9173   -2.7779   -1.5104 O   0  0  0
  1  2  1
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  7  3  1
  3  8  1
  4  9  2
 10  5  1
  6 11  1
  7 12  1
  7 13  1
 14  8  1
  8 15  2
 10 16  1
 11 17  1
 11 18  1
 12 19  2
 12 20  1
 13 21  1
 13 22  2
 14 23  1
 14 24  1
 16 25  1
 16 26  2
 19 27  1
 20 28  2
 23 29  1
 24 30  1
 27 31  2
 29 32  1
 29 33  2
 31 34  1
  4  5  1
 10 11  1
 28 31  1
M  END
> <Name>
Molecule9090

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1118

> <KregionPAH_Count>
0

> <Molecular_Weight>
494.51813

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9091
  MOLSOFT 08121118113D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.7960    0.1223   -0.0034 C   0  0  0
    0.3098   -1.1987    0.0151 C   0  0  0
    2.2444    0.3335   -0.0179 C   0  0  0
   -0.0992    1.2064   -0.0133 C   0  0  0
   -1.1390   -1.4098    0.0291 C   0  0  0
    1.2048   -2.2824    0.0193 C   0  0  0
    3.0977   -0.7946   -0.0127 C   0  0  0
    2.7949    1.6182   -0.0372 C   0  0  0
   -1.4385    1.0167   -0.0059 C   0  0  0
   -1.9920   -0.2813    0.0237 C   0  0  0
   -1.6897   -2.6939    0.0470 C   0  0  0
    2.5444   -2.0924    0.0056 C   0  0  0
    4.4877   -0.6005   -0.0268 C   0  0  0
    4.1508    1.7721   -0.0509 C   0  0  0
   -2.3394    2.1913   -0.0170 N   0  3  0
   -3.3817   -0.4748    0.0369 C   0  0  0
   -3.0461   -2.8474    0.0591 C   0  0  0
    4.9933    0.6651   -0.0451 C   0  0  0
   -3.2759    2.2332   -0.7946 O   0  0  0
   -2.1441    3.1158    0.7515 O   0  5  0
   -3.8879   -1.7406    0.0546 C   0  0  0
  1  2  1
  1  3  2
  1  4  1
  2  5  1
  2  6  2
  3  7  1
  3  8  1
  4  9  2
  5 10  1
  5 11  2
  6 12  1
  7 13  1
  8 14  2
  9 15  1
 10 16  2
 11 17  1
 13 18  2
 15 19  2
 15 20  1
 16 21  1
  7 12  2
  9 10  1
 14 18  1
 17 21  2
M  CHG  2  15   1  20  -1
M  END
> <Name>
Molecule9091

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1148

> <KregionPAH_Count>
0

> <Molecular_Weight>
273.28544

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule9092
  MOLSOFT 08121118113D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.5265    0.2214    0.0853 C   0  0  0
   -0.2636   -0.9344   -0.0121 C   0  0  0
    1.9780    0.0995    0.0335 C   0  0  0
   -0.1234    1.5323    0.2315 C   0  0  0
   -1.7391   -0.8346    0.0410 C   0  0  0
    0.3505   -2.1831   -0.1607 C   0  0  0
    2.5466   -1.1912   -0.1199 C   0  0  0
    2.8155    1.2156    0.1320 C   0  0  0
   -1.5433    1.6288   -0.2666 C   0  0  0
    0.4502    2.4824    0.7253 O   0  0  0
   -2.3751    0.4162   -0.0814 C   0  0  0
   -2.5134   -1.9771    0.2135 C   0  0  0
    1.7042   -2.3122   -0.2137 C   0  0  0
    3.9447   -1.3218   -0.1737 C   0  0  0
    4.1686    1.0518    0.0777 C   0  0  0
   -1.9781    2.6384   -0.7809 O   0  0  0
   -3.7631    0.5025   -0.0338 C   0  0  0
   -3.8931   -1.8759    0.2602 C   0  0  0
    4.7300   -0.2134   -0.0754 C   0  0  0
   -4.5150   -0.6464    0.1368 C   0  0  0
  1  2  1
  1  3  2
  1  4  1
  2  5  1
  2  6  2
  3  7  1
  3  8  1
  4  9  1
  4 10  2
  5 11  1
  5 12  2
  6 13  1
  7 14  1
  8 15  2
  9 16  2
 11 17  2
 12 18  1
 14 19  2
 17 20  1
  7 13  2
  9 11  1
 15 19  1
 18 20  2
M  END
> <Name>
Molecule9092

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1166

> <KregionPAH_Count>
0

> <Molecular_Weight>
258.2708

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9093
  MOLSOFT 08121118113D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.7420   -0.0003   -0.0020 C   0  0  0
   -0.7420    0.0001   -0.0019 C   0  0  0
    1.4599    1.1271   -0.4094 C   0  0  0
    1.4596   -1.1263    0.4109 C   0  0  0
   -1.4600   -1.1273   -0.4091 C   0  0  0
   -1.4595    1.1262    0.4111 C   0  0  0
    2.8395    1.0843   -0.3936 C   0  0  0
    2.8388   -1.0839    0.3956 C   0  0  0
   -2.8396   -1.0842   -0.3936 C   0  0  0
   -2.8387    1.0840    0.3956 C   0  0  0
    3.4786   -0.0007   -0.0014 N   0  0  0
   -3.4786    0.0009   -0.0016 N   0  0  0
  1  2  1
  1  3  2
  1  4  1
  2  5  2
  2  6  1
  3  7  1
  4  8  2
  5  9  1
  6 10  2
  7 11  2
  9 12  2
  8 11  1
 10 12  1
M  END
> <Name>
Molecule9093

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1186

> <KregionPAH_Count>
0

> <Molecular_Weight>
156.18392

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9094
  MOLSOFT 08121118113D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -4.0975    0.9701    0.2765 C   0  0  0
   -5.1675    1.8967    0.2363 C   0  0  0
   -2.7902    1.4198    0.7538 C   0  0  0
   -4.3104   -0.3511   -0.1327 C   0  0  0
   -6.4261    1.4712   -0.2210 C   0  0  0
   -4.9532    3.2226    0.6539 C   0  0  0
   -1.7377    0.5621    0.8074 N   0  0  0
   -2.6475    2.7516    1.1530 C   0  0  0
   -5.5461   -0.7319   -0.5658 C   0  0  0
   -6.5976    0.1795   -0.6172 C   0  0  0
   -3.7323    3.6251    1.0953 C   0  0  0
   -0.5990    0.9064    0.3084 N   0  0  0
   -1.4465    3.1965    1.6004 O   0  0  0
   -8.1777   -0.3501   -1.1896 S   0  0  0
    0.4595    0.0437    0.3623 C   0  0  0
   -8.1773   -0.1205   -2.5919 O   0  0  0
   -8.4163   -1.6021   -0.5612 O   0  0  0
   -9.2136    0.6053   -0.6145 O   0  0  0
    1.6947    0.4132   -0.1772 C   0  0  0
    0.3138   -1.2103    0.9625 C   0  0  0
    2.7584   -0.4628   -0.1191 C   0  0  0
    1.3863   -2.0754    1.0130 C   0  0  0
    2.6050   -1.7047    0.4715 C   0  0  0
    3.9696   -2.8172    0.5404 S   0  0  0
    4.6381   -2.5330    1.7617 O   0  0  0
    3.4532   -4.0856    0.1612 O   0  0  0
    4.9382   -2.4182   -0.5637 O   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  1
  3  8  2
  4  9  2
  5 10  2
  6 11  2
  7 12  2
  8 13  1
 10 14  1
 12 15  1
 14 16  2
 14 17  2
 14 18  1
 15 19  2
 15 20  1
 19 21  1
 20 22  2
 21 23  2
 23 24  1
 24 25  2
 24 26  2
 24 27  1
  8 11  1
  9 10  1
 22 23  1
M  END
> <Name>
Molecule9094

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1253

> <KregionPAH_Count>
0

> <Molecular_Weight>
408.40567

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9095
  MOLSOFT 08121118113D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -0.4231    0.8824   -0.0025 C   0  0  0
    0.0177   -0.4641   -0.0010 C   0  0  0
    0.5291    1.9160   -0.0018 C   0  0  0
   -1.7326    1.1527    0.0010 N   0  0  0
    1.4008   -0.7439    0.0007 C   0  0  0
   -0.9367   -1.4947   -0.0017 C   0  0  0
    1.8581    1.6192    0.0003 C   0  0  0
   -2.6267    0.1932    0.0058 C   0  0  0
    2.3017    0.3007    0.0009 C   0  0  0
    1.8516   -2.0608    0.0018 N   0  0  0
   -2.2597   -1.1494   -0.0038 C   0  0  0
  1  2  1
  1  3  1
  1  4  2
  2  5  1
  2  6  2
  3  7  2
  4  8  1
  5  9  2
  5 10  1
  6 11  1
  7  9  1
  8 11  2
M  END
> <Name>
Molecule9095

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1316

> <KregionPAH_Count>
0

> <Molecular_Weight>
144.17322

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9096
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -0.4024    1.0135    0.0000 C   0  0  3
   -1.7364    0.2348    0.0000 C   0  0  3
    0.9316    0.2348    0.0000 C   0  0  3
   -0.4024   -0.5291    0.0000 C   0  0  0
   -0.7415    2.5413    0.0000 C   0  0  0
   -1.7364   -1.3079    0.0000 C   0  0  0
   -2.8879    1.3042    0.0000 C   0  0  3
    0.9316   -1.3079    0.0000 C   0  0  3
    2.4295    0.6968    0.0000 C   0  0  0
   -2.2395    2.6755    0.0000 O   0  0  0
    0.2199    3.7039    0.0000 O   0  0  0
   -0.4024   -2.0830    0.0000 C   0  0  0
   -3.0630   -2.0830    0.0000 C   0  0  0
   -4.3970    1.0583    0.0000 O   0  0  0
    2.4295   -1.7663    0.0000 C   0  0  0
    0.7005   -2.7798    0.0000 O   0  0  0
    3.2791   -0.5291    0.0000 C   0  0  0
   -3.0630   -3.6033    0.0000 O   0  0  0
    4.5908   -1.3079    0.0000 C   0  0  0
    4.5908    0.2348    0.0000 C   0  0  0
  1  2  1
  1  3  1
  1  4  1
  1  5  1
  2  6  1
  2  7  1
  3  8  1
  3  9  1
  5 10  1
  5 11  2
  6 12  2
  6 13  1
  7 14  1
  8 15  1
  8 16  1
  9 17  1
 13 18  2
 17 19  1
 17 20  1
  2  4  1
  7 10  1
  8 12  1
 15 17  1
M  END
> <Name>
Molecule9096

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1357

> <KregionPAH_Count>
0

> <Molecular_Weight>
278.30042

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9097
  MOLSOFT 08121118113D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.6128   -0.2253    0.3871 C   0  0  0
    0.2463   -0.6799    0.8310 C   0  0  0
    1.9527    1.1126    0.4575 C   0  0  0
    2.5284   -1.1472   -0.0852 C   0  0  0
   -0.7167   -0.6361   -0.3572 C   0  0  0
    3.2063    1.5296    0.0502 C   0  0  0
    3.7817   -0.7303   -0.4923 C   0  0  0
   -2.0451   -1.0780    0.0743 N   0  0  0
    4.1197    0.6088   -0.4273 C   0  0  0
   -3.0242   -0.3079   -0.0292 C   0  0  0
   -4.2411    0.6493   -0.1578 S   0  0  0
  1  2  1
  1  3  2
  1  4  1
  2  5  1
  3  6  1
  4  7  2
  5  8  1
  6  9  2
  8 10  2
 10 11  2
  7  9  1
M  END
> <Name>
Molecule9097

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1373

> <KregionPAH_Count>
0

> <Molecular_Weight>
163.23946

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9098
  MOLSOFT 08121118113D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.4971    0.4274   -0.1132 C   0  0  0
   -0.4990   -0.4271   -0.1122 C   0  0  0
    0.2215    1.9060   -0.0203 C   0  0  0
    2.2786   -0.1972   -0.2235 Br  0  0  0
   -0.2230   -1.9060   -0.0233 C   0  0  0
   -2.2805    0.1973   -0.2222 Br  0  0  0
    0.7389    2.4104    1.2125 O   0  0  0
   -0.7265   -2.4109    1.2151 O   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  1
  5  8  1
M  END
> <Name>
Molecule9098

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1397

> <KregionPAH_Count>
0

> <Molecular_Weight>
245.89724

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
4

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9099
  MOLSOFT 08121118112D

  5  4  0  0  0  0  0  0  0  0999 V2000
   -0.5733   -0.8094    0.0000 C   0  0  0
   -2.0728   -0.6589    0.0000 C   0  0  0
    0.1926    0.2553    0.0000 C   0  0  0
   -2.4122    0.7292    0.0000 O   0  0  0
    1.9199    0.0819    0.0000 Cl  0  0  0
  1  2  1
  1  3  2
  2  4  1
  3  5  1
M  END
> <Name>
Molecule9099

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1423

> <KregionPAH_Count>
0

> <Molecular_Weight>
92.5242

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9100
  MOLSOFT 08121118113D

 18 20  0  0  1  0  0  0  0  0999 V2000
   -1.6298   -0.1030    0.0680 C   0  0  2
   -1.1540   -1.5299   -0.1234 C   0  0  2
   -0.5859    0.9656   -0.1004 C   0  0  0
   -1.3738   -0.9888    1.2899 C   0  0  0
   -3.0506    0.2640   -0.2752 C   0  0  0
    0.3100   -1.7296   -0.4733 C   0  0  1
   -2.1362   -2.5764   -0.6534 C   0  0  0
    0.7004    0.6491    0.0149 C   0  0  0
   -0.9824    2.3434   -0.3895 C   0  0  0
   -3.7827    0.7064    0.5773 O   0  0  0
    1.1991   -0.7586    0.2984 C   0  0  2
    0.6938   -3.0719   -0.1684 O   0  0  0
    1.9051    1.5439   -0.1224 C   0  0  0
   -2.1561    2.6507   -0.3848 O   0  0  0
    2.6275   -0.7771   -0.2957 C   0  0  0
    3.1482    0.6429    0.0487 C   0  0  0
    4.2525    1.0607   -0.9243 C   0  0  0
    3.6563    0.6969    1.4909 C   0  0  0
  1  2  1
  1  3  1
  1  4  1
  1  5  1
  2  6  1
  2  7  1
  3  8  2
  3  9  1
  5 10  2
  6 11  1
  6 12  1
  8 13  1
  9 14  2
 11 15  1
 13 16  1
 16 17  1
 16 18  1
  2  4  1
 11  8  1
 15 16  1
M  END
> <Name>
Molecule9100

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1460

> <KregionPAH_Count>
0

> <Molecular_Weight>
248.3175

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
2

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9101
  MOLSOFT 08121118113D

  9  9  0  0  0  0  0  0  0  0999 V2000
   -0.7546    0.7435    0.0019 C   0  0  0
   -1.1412   -0.5912    0.0004 C   0  0  0
    0.5934    1.0740    0.0018 C   0  0  0
   -1.7216    1.7514   -0.0023 N   0  0  0
   -0.1852   -1.5889   -0.0008 C   0  0  0
   -2.6046   -0.9509    0.0005 C   0  0  0
    1.5507    0.0697    0.0002 C   0  0  0
    1.1572   -1.2634   -0.0009 C   0  0  0
    2.9083    0.3979   -0.0004 N   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  2
  5  8  2
  7  9  1
  7  8  1
M  END
> <Name>
Molecule9101

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1463

> <KregionPAH_Count>
0

> <Molecular_Weight>
122.1677

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9102
  MOLSOFT 08121118113D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.6288   -0.1862    1.1386 C   0  0  0
   -0.6864   -0.0358    1.8589 C   0  0  0
    1.1724    0.8907    0.4634 C   0  0  0
    1.2918   -1.3992    1.1592 C   0  0  0
   -1.8183   -0.2073    0.8788 C   0  0  0
    2.3818    0.7543   -0.1990 C   0  0  0
    2.4987   -1.5421    0.5004 C   0  0  0
   -2.5789    0.8895    0.4671 C   0  0  0
   -2.1234   -1.4514    0.3631 C   0  0  0
    3.0465   -0.4681   -0.1826 C   0  0  0
    2.9178    1.8126   -0.8640 O   0  0  0
   -3.5689    0.6991   -0.3989 N   0  0  0
   -2.3051    2.1572    0.9539 N   0  0  0
   -3.1245   -1.5689   -0.4971 N   0  0  0
    4.2337   -0.6070   -0.8313 O   0  0  0
    2.0130    2.9061   -0.6976 C   0  0  0
   -3.8327   -0.5120   -0.8663 C   0  0  0
    4.6578   -1.9570   -0.6319 C   0  0  0
   -4.8705   -0.6764   -1.7670 N   0  0  0
  1  2  1
  1  3  2
  1  4  1
  2  5  1
  3  6  1
  4  7  2
  5  8  1
  5  9  2
  6 10  2
  6 11  1
  8 12  2
  8 13  1
  9 14  1
 10 15  1
 11 16  1
 12 17  1
 15 18  1
 17 19  1
  7 10  1
 14 17  2
M  END
> <Name>
Molecule9102

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1509

> <KregionPAH_Count>
0

> <Molecular_Weight>
260.29174

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9103
  MOLSOFT 08121118112D

  9  9  0  0  0  0  0  0  0  0999 V2000
   -1.2215    0.8139    0.0018 C   0  0  0
   -1.7426   -0.4734    0.0004 C   0  0  0
    0.1467    1.0037    0.0017 C   0  0  0
   -2.1479    2.0025   -0.0028 C   0  0  0
   -0.8857   -1.5668   -0.0011 C   0  0  0
   -3.1264   -0.6684    0.0010 N   0  0  0
    0.9978   -0.0871    0.0001 C   0  0  0
    0.4812   -1.3711   -0.0013 C   0  0  0
    2.7168    0.1552    0.0000 Cl  0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  2
  5  8  2
  7  9  1
  7  8  1
M  END
> <Name>
Molecule9103

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1540

> <KregionPAH_Count>
0

> <Molecular_Weight>
141.59812

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9104
  MOLSOFT 08121118113D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -0.2506    0.2070   -0.2605 C   0  0  0
   -1.0259   -0.9671   -0.2614 C   0  0  0
    1.2013    0.0985   -0.1008 C   0  0  0
   -0.8671    1.4537   -0.4164 C   0  0  0
   -2.4016   -0.8747   -0.4121 C   0  0  0
   -0.4267   -2.1684   -0.1167 O   0  0  0
    1.7405   -1.1401    0.0406 C   0  0  0
    2.0733    1.3276   -0.0940 C   0  0  0
   -2.2214    1.5261   -0.5691 C   0  0  0
   -2.9957    0.3676   -0.5595 C   0  0  0
    0.9032   -2.2750    0.0296 C   0  0  0
    3.9519    0.7971    0.1395 Br  0  0  0
   -4.3427    0.4567   -0.7069 O   0  0  0
    1.3996   -3.3798    0.1570 O   0  0  0
   -5.1348    0.5080    0.3763 C   0  0  0
   -6.6330    0.4824    0.2161 C   0  0  0
   -4.6462    0.5748    1.4794 O   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  2
  3  8  1
  4  9  2
  5 10  2
  6 11  1
  8 12  1
 10 13  1
 11 14  2
 13 15  1
 15 16  1
 15 17  2
  7 11  1
  9 10  1
M  END
> <Name>
Molecule9104

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1547

> <KregionPAH_Count>
0

> <Molecular_Weight>
297.10145

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9105
  MOLSOFT 08121118112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.3868   -0.4385    0.0000 C   0  0  0
    0.0451    0.2969    0.0000 C   0  0  0
    2.5273    0.5813    0.0000 C   0  0  0
   -1.0954   -0.7230    0.0000 C   0  0  0
    3.7804   -0.1055    0.0000 O   0  0  0
   -2.6765    0.1436    0.0000 Cl  0  0  0
  1  2  1
  1  3  1
  2  4  1
  3  5  1
  4  6  1
M  END
> <Name>
Molecule9105

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1567

> <KregionPAH_Count>
0

> <Molecular_Weight>
108.56666

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9106
  MOLSOFT 08121118113D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -1.0735    0.5534    0.3695 C   0  0  0
   -1.7419   -0.4923   -0.3388 O   0  0  0
    0.4173    0.3686    0.2490 C   0  0  0
   -3.0755   -0.2739   -0.1952 C   0  0  0
    1.1910    1.3545   -0.3336 C   0  0  0
    1.0117   -0.7848    0.7265 C   0  0  0
   -3.9881   -1.1383   -0.7817 C   0  0  0
   -3.5265    0.8108    0.5431 C   0  0  0
    2.5587    1.1849   -0.4442 C   0  0  0
    2.3789   -0.9543    0.6160 C   0  0  0
   -5.3435   -0.9141   -0.6343 C   0  0  0
   -4.8825    1.0306    0.6876 C   0  0  0
    3.1522    0.0294    0.0279 C   0  0  0
   -5.7903    0.1707    0.0971 C   0  0  0
    4.6164   -0.1521   -0.0905 N   0  3  0
    5.1394   -1.1704    0.3256 O   0  0  0
    5.2983    0.7168   -0.6039 O   0  5  0
  1  2  1
  1  3  1
  2  4  1
  3  5  2
  3  6  1
  4  7  2
  4  8  1
  5  9  1
  6 10  2
  7 11  1
  8 12  2
  9 13  2
 11 14  2
 13 15  1
 15 16  2
 15 17  1
 10 13  1
 12 14  1
M  CHG  2  15   1  17  -1
M  END
> <Name>
Molecule9106

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1580

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.23134

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule9107
  MOLSOFT 08121118113D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.0035   -2.0575   -0.1836 C   0  0  0
   -1.2242   -1.1740   -0.2005 C   0  0  0
    1.2269   -1.2104    0.0153 C   0  0  0
   -1.6767   -0.6454   -1.3952 C   0  0  0
   -1.8929   -0.8984    0.9784 C   0  0  0
    1.6838   -0.9469    1.2933 C   0  0  0
    1.8999   -0.7029   -1.0812 C   0  0  0
   -2.7956    0.1644   -1.4141 C   0  0  0
   -3.0121   -0.0896    0.9663 C   0  0  0
    2.8116   -0.1711    1.4790 C   0  0  0
    3.0280    0.0733   -0.9024 C   0  0  0
   -3.4661    0.4473   -0.2315 C   0  0  0
    3.4865    0.3442    0.3804 C   0  0  0
   -4.5998    1.2673   -0.2473 N   0  0  0
    4.6292    1.1304    0.5650 N   0  0  0
   -5.7987    0.7664    0.1108 C   0  0  0
    5.7838    0.7945   -0.0437 C   0  0  0
   -7.0358    1.6196   -0.0016 C   0  0  0
   -5.8820   -0.3711    0.5235 O   0  0  0
    6.9761    1.7121    0.0432 C   0  0  0
    5.8633   -0.2463   -0.6613 O   0  0  0
  1  2  1
  1  3  1
  2  4  2
  2  5  1
  3  6  2
  3  7  1
  4  8  1
  5  9  2
  6 10  1
  7 11  2
  8 12  2
 10 13  2
 12 14  1
 13 15  1
 14 16  1
 15 17  1
 16 18  1
 16 19  2
 17 20  1
 17 21  2
  9 12  1
 11 13  1
M  END
> <Name>
Molecule9107

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
2

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1654

> <KregionPAH_Count>
0

> <Molecular_Weight>
282.33701

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9108
  MOLSOFT 08121118113D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.3728    0.0197   -0.0039 N   0  0  0
    2.1179   -0.9815   -0.7711 C   0  0  0
    2.0924    1.0441    0.7570 C   0  0  0
   -0.0238    0.0010   -0.0025 C   0  0  0
    2.2423   -2.2655    0.0516 C   0  0  0
    2.1395    2.3415   -0.0526 C   0  0  0
   -0.7262    0.3856   -1.1373 C   0  0  0
   -0.7135   -0.4078    1.1322 C   0  0  0
    1.0302   -3.0155   -0.0499 O   0  0  0
    0.8911    3.0258    0.0713 O   0  0  0
   -2.1073    0.3655   -1.1327 C   0  0  0
   -2.0942   -0.4255    1.1300 C   0  0  0
   -2.7906   -0.0369   -0.0001 C   0  0  0
   -4.2975   -0.0570    0.0014 C   0  0  0
  1  2  1
  1  3  1
  1  4  1
  2  5  1
  3  6  1
  4  7  2
  4  8  1
  5  9  1
  6 10  1
  7 11  1
  8 12  2
 11 13  2
 13 14  1
 12 13  1
M  END
> <Name>
Molecule9108

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1677

> <KregionPAH_Count>
0

> <Molecular_Weight>
195.25818

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9109
  MOLSOFT 08121118113D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.6729    0.1209   -0.0203 P   0  3  0
    0.3367    1.0002   -0.2034 O   0  0  0
    1.8486   -0.3020    1.5992 N   0  0  0
    1.5591   -1.2739   -0.9552 N   0  0  0
    3.0077    1.0195   -0.5135 N   0  0  0
   -0.7585    0.1111   -0.0802 N   0  0  0
    0.8919    0.5169    2.3556 C   0  0  0
    1.4011   -1.6958    1.7225 C   0  0  0
    0.8877   -0.8911   -2.2045 C   0  0  0
    2.9318   -1.6552   -1.3133 C   0  0  0
    2.5238    2.3795   -0.7857 C   0  0  0
    3.9043    1.1147    0.6463 C   0  0  0
   -2.0925    0.4423   -0.0937 C   0  0  0
   -0.6956   -1.2819    0.0735 N   0  0  0
   -2.7955   -0.7661    0.0529 C   0  0  0
   -2.7899    1.6396   -0.2141 C   0  0  0
   -1.8883   -1.7585    0.1473 N   0  0  0
   -4.1965   -0.7429    0.0752 C   0  0  0
   -4.1563    1.6354   -0.1894 C   0  0  0
   -4.8569    0.4447   -0.0448 C   0  0  0
  3  7  1
  3  8  1
  4  9  1
  4 10  1
  5 11  1
  5 12  1
  6 13  1
  6 14  1
 13 15  2
 13 16  1
 14 17  2
 15 18  1
 16 19  2
 18 20  2
 15 17  1
 19 20  1
  1  2  1
  1  3  1
  1  4  1
  1  5  1
  2  6  1
M  CHG  1   1   1
M  END
> <Name>
Molecule9109

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1691

> <KregionPAH_Count>
0

> <Molecular_Weight>
297.31644

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9110
  MOLSOFT 08121118113D

  9  9  0  0  0  0  0  0  0  0999 V2000
   -0.6653    0.7897    0.0019 C   0  0  0
   -1.1054   -0.5223    0.0007 C   0  0  0
    0.6297    1.0521    0.0016 N   0  0  0
   -1.6630    1.9191   -0.0027 C   0  0  0
   -0.2307   -1.5125   -0.0008 N   0  0  0
   -2.5824   -0.8217    0.0006 C   0  0  0
    1.5045    0.0616    0.0001 C   0  0  0
    1.0646   -1.2500   -0.0011 C   0  0  0
    2.9815    0.3608   -0.0003 C   0  0  0
  1  2  1
  1  3  2
  1  4  1
  2  5  2
  2  6  1
  3  7  1
  5  8  1
  7  9  1
  7  8  2
M  END
> <Name>
Molecule9110

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1715

> <KregionPAH_Count>
0

> <Molecular_Weight>
122.1677

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9111
  MOLSOFT 08121118113D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -1.2042    0.7334   -0.0028 C   0  0  0
   -1.2042   -0.7333   -0.0016 C   0  0  0
   -0.0002    1.4347   -0.0028 C   0  0  0
   -2.4424    1.4115    0.0018 C   0  0  0
   -0.0002   -1.4346    0.0001 C   0  0  0
   -2.4424   -1.4115   -0.0017 C   0  0  0
    1.2045    0.7334   -0.0016 C   0  0  0
   -3.5969    0.6976    0.0073 C   0  0  0
    1.2045   -0.7333    0.0007 C   0  0  0
   -3.5969   -0.6977   -0.0030 C   0  0  0
    2.4422    1.4113   -0.0010 C   0  0  0
    2.4421   -1.4114    0.0020 C   0  0  0
    3.5971    0.6974    0.0006 C   0  0  0
    3.5970   -0.6975    0.0020 C   0  0  0
  1  2  1
  1  3  2
  1  4  1
  2  5  2
  2  6  1
  3  7  1
  4  8  2
  5  9  1
  6 10  2
  7 11  2
  9 12  2
 11 13  1
 12 14  1
  7  9  1
  8 10  1
 13 14  2
M  END
> <Name>
Molecule9111

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1752

> <KregionPAH_Count>
0

> <Molecular_Weight>
178.2292

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9112
  MOLSOFT 08121118113D

 14 16  0  0  0  0  0  0  0  0999 V2000
    1.0059   -0.4624   -0.0011 C   0  0  0
   -0.4524   -0.2434   -0.0005 C   0  0  0
    1.6001    0.8082   -0.0004 C   0  0  0
    1.8031   -1.6048    0.0029 C   0  0  0
   -0.6465    1.1458    0.0005 C   0  0  0
   -1.5492   -1.1017   -0.0008 C   0  0  0
    0.5963    1.7598    0.0006 N   0  0  0
    2.9881    0.9117   -0.0008 C   0  0  0
    3.1757   -1.4820    0.0009 C   0  0  0
   -1.9408    1.6557    0.0009 C   0  0  0
   -2.8308   -0.5781    0.0000 C   0  0  0
    3.7647   -0.2267   -0.0018 C   0  0  0
   -3.0214    0.8006    0.0002 C   0  0  0
   -3.9365   -1.4365   -0.0007 N   0  0  0
  1  2  1
  1  3  2
  1  4  1
  2  5  1
  2  6  2
  3  7  1
  3  8  1
  4  9  2
  5 10  2
  6 11  1
  8 12  2
 10 13  1
 11 14  1
  5  7  1
  9 12  1
 11 13  2
M  END
> <Name>
Molecule9112

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1809

> <KregionPAH_Count>
0

> <Molecular_Weight>
182.2212

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9113
  MOLSOFT 08121118113D

 22 21  0  0  1  0  0  0  0  0999 V2000
   -1.3554    0.0858   -0.0041 C   0  0  1
   -2.5290    0.9580    0.3605 C   0  0  0
   -0.1440    0.6046    0.6359 N   0  0  0
   -1.6137   -1.3437    0.4761 C   0  0  0
   -3.7562    0.6708   -0.1171 N   0  0  0
   -2.3693    1.9183    1.0838 O   0  0  0
    1.0561    0.4306    0.0478 C   0  0  0
   -0.2041   -2.3912    0.0381 S   0  0  0
   -4.8971    1.5186    0.2375 C   0  0  0
    2.3023    0.9643    0.7061 C   0  0  0
    1.1333   -0.1553   -1.0113 O   0  0  0
   -0.2105   -3.9051    0.4147 N   0  0  0
   -6.1432    0.9850   -0.4209 C   0  0  0
    3.5185    0.6350   -0.1618 C   0  0  0
    0.7381   -4.6100    0.1200 O   0  0  0
   -7.3186    1.6064   -0.2362 O   0  0  0
   -6.0843   -0.0022   -1.1150 O   0  0  0
    4.7837    1.1768    0.5066 C   0  0  1
    5.9817    0.8524   -0.3482 C   0  0  0
    4.6712    2.6335    0.6595 N   0  0  0
    6.6469   -0.2985   -0.1624 O   0  0  0
    6.3433    1.6284   -1.2008 O   0  0  0
  1  2  1
  1  3  1
  1  4  1
  2  5  1
  2  6  2
  3  7  1
  4  8  1
  5  9  1
  7 10  1
  7 11  2
  8 12  1
  9 13  1
 10 14  1
 12 15  2
 13 16  1
 13 17  2
 18 14  1
 18 19  1
 18 20  1
 19 21  1
 19 22  2
M  END
> <Name>
Molecule9113

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1833

> <KregionPAH_Count>
0

> <Molecular_Weight>
336.32164

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9114
  MOLSOFT 08121118113D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.5546   -1.8927    0.2060 N   0  3  0
    1.4997   -1.9250    0.9736 O   0  5  0
    0.2706   -2.8774   -0.4521 O   0  0  0
   -0.2526   -0.6586    0.0774 C   0  0  0
    0.3775    0.5758   -0.0645 C   0  0  0
   -1.6311   -0.7293    0.0924 C   0  0  0
   -0.3886    1.7337   -0.1850 C   0  0  0
    1.8590    0.6575   -0.0869 C   0  0  0
   -2.3865    0.4229   -0.0276 C   0  0  0
   -1.7660    1.6520   -0.1631 C   0  0  0
    2.5319    1.4152    0.8691 C   0  0  0
    2.5825   -0.0281   -1.0609 C   0  0  0
   -3.8644    0.3409   -0.0109 N   0  3  0
    3.9102    1.4876    0.8435 C   0  0  0
    3.9601    0.0514   -1.0770 C   0  0  0
   -4.5318    1.3542   -0.1164 O   0  0  0
   -4.4130   -0.7400    0.1083 O   0  5  0
    4.6229    0.8099   -0.1287 C   0  0  0
  1  2  1
  1  3  2
  1  4  1
  4  5  2
  4  6  1
  5  7  1
  5  8  1
  6  9  2
  7 10  2
  8 11  2
  8 12  1
  9 13  1
 11 14  1
 12 15  2
 13 16  2
 13 17  1
 14 18  2
  9 10  1
 15 18  1
M  CHG  4   1   1   2  -1  13   1  17  -1
M  END
> <Name>
Molecule9114

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1858

> <KregionPAH_Count>
0

> <Molecular_Weight>
244.20291

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule9115
  MOLSOFT 08121118113D

 26 31  0  0  1  0  0  0  0  0999 V2000
    0.5644    0.2411   -0.0561 C   0  0  0
   -0.8200    0.4133   -0.1021 C   0  0  0
    1.2481    1.5172    0.0399 C   0  0  0
    1.2131   -0.9909   -0.0912 C   0  0  0
   -1.0666    1.8682   -0.0332 C   0  0  0
   -1.5868   -0.7351   -0.1933 C   0  0  0
    0.1774    2.5362    0.0520 C   0  0  0
    2.6104    1.5087    0.0949 C   0  0  0
    2.6775   -0.9657   -0.0310 C   0  0  0
    0.4256   -2.1366   -0.1782 C   0  0  0
   -2.2415    2.6166   -0.0389 C   0  0  0
   -0.9626   -1.9932   -0.2334 C   0  0  0
   -3.0886   -0.6520   -0.2507 C   0  0  2
    0.2056    3.9255    0.1277 C   0  0  0
    3.3307    0.2895    0.0605 C   0  0  0
    3.4286   -2.1399   -0.0603 C   0  0  0
   -2.1899    3.9925    0.0380 C   0  0  0
   -1.8137   -3.2009   -0.3279 C   0  0  0
   -3.7023   -1.8419    0.4844 C   0  0  1
   -3.5145   -0.6637   -1.6148 O   0  0  0
   -0.9710    4.6455    0.1205 C   0  0  0
    4.7356    0.3137    0.1221 C   0  0  0
    4.7920   -2.0777    0.0000 C   0  0  0
   -3.0939   -3.1299    0.0039 C   0  0  0
   -3.4756   -1.7028    1.8885 O   0  0  0
    5.4406   -0.8515    0.0878 C   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  1
  3  8  2
  4  9  1
  4 10  2
  5 11  1
  6 12  2
 13  6  1
  7 14  1
  8 15  1
  9 16  1
 11 17  2
 12 18  1
 13 19  1
 13 20  1
 14 21  2
 15 22  1
 16 23  2
 18 24  2
 19 25  1
 22 26  2
  5  7  2
  9 15  2
 10 12  1
 17 21  1
 19 24  1
 23 26  1
M  END
> <Name>
Molecule9115

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1863

> <KregionPAH_Count>
0

> <Molecular_Weight>
336.38264

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9116
  MOLSOFT 08121118113D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -0.2182   -0.4608   -0.0113 N   0  0  0
   -1.6829   -0.4704    0.0140 C   0  0  0
    0.4457    0.7112   -0.0497 C   0  0  0
    0.4612   -1.6225    0.0094 C   0  0  0
   -2.1764    0.2765    1.2547 C   0  0  0
   -2.2192    0.2180   -1.2427 C   0  0  0
    1.8631    0.7109   -0.0738 C   0  0  0
   -0.1676    1.7632   -0.0640 O   0  0  0
    1.8051   -1.6369   -0.0132 N   0  0  0
   -0.1491   -2.6734    0.0496 O   0  0  0
   -3.7062    0.2665    1.2812 C   0  0  0
   -3.7490    0.2080   -1.2162 C   0  0  0
    2.5196   -0.4671   -0.0581 C   0  0  0
    2.8453    1.8605   -0.1162 C   0  0  0
   -4.2425    0.9550    0.0245 C   0  0  0
    4.0147   -0.2338   -0.0888 C   0  0  0
    4.1973    1.2471    0.3094 C   0  0  0
  1  2  1
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  1
  3  8  2
  4  9  1
  4 10  2
  5 11  1
  6 12  1
  7 13  2
  7 14  1
 11 15  1
 13 16  1
 14 17  1
  9 13  1
 12 15  1
 16 17  1
M  END
> <Name>
Molecule9116

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1911

> <KregionPAH_Count>
0

> <Molecular_Weight>
234.29422

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9117
  MOLSOFT 08121118113D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.6132   -0.2988   -0.0006 S   0  0  0
   -0.1123    0.0578    0.0013 C   0  0  0
    1.7649   -1.8131    0.0184 O   0  0  0
    2.0928    0.1213   -1.2705 O   0  0  0
    2.1024    0.1540    1.2543 O   0  0  0
   -0.5488    1.3758   -0.0011 C   0  0  0
   -1.0307   -0.9738   -0.0006 C   0  0  0
   -1.9088    1.6569    0.0005 C   0  0  0
    0.3821    2.4215   -0.0045 N   0  0  0
   -2.3904   -0.6927    0.0010 C   0  0  0
   -2.8269    0.6257    0.0044 C   0  0  0
   -3.3213   -1.7384   -0.0013 N   0  0  0
  1  2  1
  1  3  1
  1  4  2
  1  5  2
  2  6  2
  2  7  1
  6  8  1
  6  9  1
  7 10  2
  8 11  2
 10 12  1
 10 11  1
M  END
> <Name>
Molecule9117

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
1951

> <KregionPAH_Count>
0

> <Molecular_Weight>
188.20431

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9118
  MOLSOFT 08121118113D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.4762    0.5251   -0.0861 C   0  0  0
    1.5478    1.3908   -0.1485 N   0  0  0
    0.6892   -0.8626    0.0034 C   0  0  0
   -0.8258    1.0118   -0.1050 C   0  0  0
    1.2836    2.8289   -0.2405 C   0  0  0
    2.8201    0.9723   -0.1281 C   0  0  0
    2.0735   -1.3633    0.0286 C   0  0  0
   -0.3962   -1.7402    0.0670 C   0  0  0
   -1.8919    0.1297   -0.0417 C   0  0  0
    1.9081    3.5401    0.9616 C   0  0  0
    2.6064    3.5813   -0.3991 C   0  0  0
    3.1526   -0.3641   -0.0426 C   0  0  0
    2.3162   -2.5554    0.1055 O   0  0  0
   -1.6699   -1.2477    0.0421 C   0  0  0
   -3.1956    0.6193   -0.0603 N   0  0  0
    4.5609   -0.7833   -0.0224 C   0  0  0
   -2.7199   -2.0955    0.1032 F   0  0  0
   -3.8481    0.1284    1.1598 C   0  0  0
   -3.8717   -0.0240   -1.1936 C   0  0  0
    4.8735   -2.0920    0.0614 O   0  0  0
    5.4440    0.0500   -0.0812 O   0  0  0
   -5.3245    0.5260    1.1489 C   0  0  0
   -5.3482    0.3736   -1.2045 C   0  0  0
   -6.0007   -0.1173    0.0156 N   0  0  0
  1  2  1
  1  3  2
  1  4  1
  2  5  1
  2  6  1
  3  7  1
  3  8  1
  4  9  2
  5 10  1
  5 11  1
  6 12  2
  7 13  2
  8 14  2
  9 15  1
 12 16  1
 14 17  1
 15 18  1
 15 19  1
 16 20  1
 16 21  2
 18 22  1
 19 23  1
 22 24  1
  7 12  1
  9 14  1
 10 11  1
 23 24  1
M  END
> <Name>
Molecule9118

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
1964

> <KregionPAH_Count>
0

> <Molecular_Weight>
331.34152

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9119
  MOLSOFT 08121118113D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.2877   -0.0413    0.0853 P   0  0  0
    0.5440    0.9175   -0.6458 S   0  0  0
    3.5774    0.5204   -0.6978 O   0  0  0
    2.4439    0.2567    1.6598 O   0  0  0
    2.1469   -1.8793   -0.1880 S   0  0  0
   -0.7280   -0.1896    0.0226 C   0  0  0
    4.6745   -0.3255   -0.3470 C   0  0  0
    2.3342    1.6719    1.8251 C   0  0  0
   -2.0912    0.3093   -0.3822 C   0  0  0
   -3.1956   -0.3598    0.0038 N   0  0  0
   -2.1944    1.3128   -1.0553 O   0  0  0
   -4.5209    0.1251   -0.3897 C   0  0  0
   -5.5776   -0.7946    0.1656 C   0  0  0
   -6.4134   -0.3656    0.9243 O   0  0  0
  1  2  1
  1  3  1
  1  4  1
  1  5  2
  2  6  1
  3  7  1
  4  8  1
  6  9  1
  9 10  1
  9 11  2
 10 12  1
 12 13  1
 13 14  2
M  END
> <Name>
Molecule9119

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2004

> <KregionPAH_Count>
0

> <Molecular_Weight>
257.26754

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9120
  MOLSOFT 08121118113D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.9284    0.7055    0.0481 C   0  0  0
   -0.9286   -0.7055    0.0473 C   0  0  0
    0.3445    1.4356    0.1917 C   0  0  0
   -2.1323    1.3968   -0.0928 C   0  0  0
    0.3442   -1.4360    0.1900 C   0  0  0
   -2.1331   -1.3963   -0.0897 C   0  0  0
    1.6193    0.7033    0.0266 C   0  0  0
    0.3464    2.6253    0.4425 O   0  0  0
   -3.3260    0.6885   -0.2334 C   0  0  0
   -2.1420    2.7528   -0.0926 O   0  0  0
    1.6192   -0.7036    0.0263 C   0  0  0
    0.3460   -2.6260    0.4389 O   0  0  0
   -3.3271   -0.6876   -0.2251 C   0  0  0
   -2.1431   -2.7523   -0.0907 O   0  0  0
    2.8173    1.3932   -0.1277 C   0  0  0
    2.8171   -1.3934   -0.1290 C   0  0  0
    4.0002    0.6915   -0.2808 C   0  0  0
    4.0000   -0.6917   -0.2817 C   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  1
  3  8  2
  4  9  2
  4 10  1
  5 11  1
  5 12  2
  6 13  2
  6 14  1
  7 15  2
 11 16  2
 15 17  1
 16 18  1
  7 11  1
  9 13  1
 17 18  2
M  END
> <Name>
Molecule9120

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2005

> <KregionPAH_Count>
0

> <Molecular_Weight>
240.21092

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9121
  MOLSOFT 08121118113D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.8343   -1.7078    0.2783 S   0  0  0
    0.4364   -0.8260    0.3802 N   0  0  0
    2.7402   -1.1021    1.1904 O   0  0  0
    1.4335   -3.0709    0.3003 O   0  0  0
    2.4215   -1.4717   -1.1059 O   0  0  0
   -0.5424   -1.1329   -0.3165 N   0  0  0
   -1.6969   -0.4047   -0.2325 C   0  0  0
   -2.8014   -0.7495   -1.0173 C   0  0  0
   -1.7772    0.6823    0.6425 C   0  0  0
   -3.9620   -0.0147   -0.9299 C   0  0  0
   -2.9411    1.4130    0.7251 C   0  0  0
   -4.0369    1.0705   -0.0614 C   0  0  0
   -5.2122    1.8115    0.0246 N   0  0  0
   -5.2928    2.9539    0.9381 C   0  0  0
   -6.3686    1.4488   -0.7986 C   0  0  0
  1  2  1
  1  3  2
  1  4  2
  1  5  1
  2  6  2
  6  7  1
  7  8  1
  7  9  2
  8 10  2
  9 11  1
 10 12  1
 12 13  1
 13 14  1
 13 15  1
 11 12  2
M  END
> <Name>
Molecule9121

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2016

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.25624

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9122
  MOLSOFT 08121118113D

 22 26  0  0  1  0  0  0  0  0999 V2000
   -1.1485   -0.4094    0.0959 C   0  0  0
   -2.0915   -1.5765    0.1280 C   0  0  2
    0.2366   -0.6450    0.0512 C   0  0  0
   -1.6093    0.8728    0.1150 C   0  0  0
   -3.5143   -1.2970   -0.3153 C   0  0  1
   -3.1578   -1.4052    1.0640 O   0  0  0
    1.1262    0.4511    0.0332 C   0  0  0
    0.7442   -1.9651    0.0246 C   0  0  0
   -3.0935    1.1325    0.1542 C   0  0  1
   -0.7285    1.9502    0.0960 C   0  0  0
   -3.8074    0.1288   -0.7503 C   0  0  1
    2.5678    0.1884   -0.0065 C   0  0  0
    0.6213    1.7525    0.0544 C   0  0  0
    2.0701   -2.2073   -0.0119 C   0  0  0
   -3.5664    0.9918    1.4953 O   0  0  0
   -3.3804    0.3118   -2.1016 O   0  0  0
    3.0125   -1.1528   -0.0269 C   0  0  0
    3.4999    1.2276   -0.0238 C   0  0  0
    1.5603    2.9310    0.0349 C   0  0  0
    4.3894   -1.4152   -0.0612 C   0  0  0
    4.8344    0.9389   -0.0590 C   0  0  0
    5.2761   -0.3788   -0.0764 C   0  0  0
  2  1  1
  1  3  1
  1  4  2
  2  5  1
  2  6  1
  3  7  2
  3  8  1
  9  4  1
  4 10  1
  5 11  1
  7 12  1
  7 13  1
  8 14  2
  9 15  1
 11 16  1
 12 17  2
 12 18  1
 13 19  1
 17 20  1
 18 21  2
 20 22  2
  5  6  1
  9 11  1
 10 13  2
 14 17  1
 21 22  1
M  END
> <Name>
Molecule9122

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2050

> <KregionPAH_Count>
0

> <Molecular_Weight>
292.32853

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9123
  MOLSOFT 08121118113D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5892   -0.7240   -0.0027 C   0  0  0
    0.6190   -1.6330   -0.0021 N   0  0  0
    1.2872    0.5705   -0.0023 N   0  0  0
    2.9100   -1.1244    0.0021 N   0  0  0
   -0.6530   -1.2473   -0.0011 C   0  0  0
    0.0149    0.9562   -0.0014 C   0  0  0
    4.1579    0.0448    0.0012 Cl  0  0  0
   -1.6601   -2.1909    0.0000 N   0  0  0
   -0.9551    0.0474   -0.0008 N   0  0  0
   -0.2988    2.3002   -0.0005 N   0  0  0
   -3.2966   -1.6948    0.0012 Cl  0  0  0
   -1.9352    2.7963    0.0007 Cl  0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  3  6  2
  4  7  1
  5  8  1
  5  9  2
  6 10  1
  8 11  1
 10 12  1
  6  9  1
M  END
> <Name>
Molecule9123

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2061

> <KregionPAH_Count>
0

> <Molecular_Weight>
229.45512

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9124
  MOLSOFT 08121118113D

 25 29  0  0  1  0  0  0  0  0999 V2000
   -0.5854    0.3163    0.0050 C   0  0  0
   -1.5569   -0.6808    0.1033 C   0  0  0
    0.8499   -0.0626    0.0112 C   0  0  0
   -0.9584    1.6551   -0.1037 C   0  0  0
   -1.1344   -2.1232    0.1880 C   0  0  2
   -2.8922   -0.3359    0.1257 C   0  0  0
    1.1990   -1.3762   -0.2945 C   0  0  0
    1.8176    0.8987    0.3219 C   0  0  0
   -2.3077    1.9902   -0.1070 C   0  0  0
   -0.0109    2.6248   -0.2052 O   0  0  0
    0.1215   -2.3676   -0.6452 C   0  0  0
   -2.2156   -2.9786   -0.3204 N   0  0  0
   -3.2639    0.9962    0.0102 C   0  0  0
   -3.9674   -1.3716    0.3039 C   0  0  0
    2.5245   -1.7872   -0.2921 C   0  0  0
    3.1411    0.4882    0.3198 C   0  0  0
   -2.6871    3.2910   -0.2236 O   0  0  0
    0.0828    2.9674   -1.5894 C   0  0  0
   -3.3802   -2.7555    0.5359 C   0  0  0
   -1.7920   -4.3683   -0.1032 C   0  0  0
    3.4899   -0.8388    0.0187 C   0  0  0
    4.2694    1.1877    0.5777 O   0  0  0
   -2.6087    3.8629    1.0836 C   0  0  0
    4.8350   -0.9620    0.0934 O   0  0  0
    5.3490    0.3854    0.0558 C   0  0  0
  1  2  2
  1  3  1
  1  4  1
  5  2  1
  2  6  1
  3  7  2
  3  8  1
  4  9  2
  4 10  1
  5 11  1
  5 12  1
  6 13  2
  6 14  1
  7 15  1
  8 16  2
  9 17  1
 10 18  1
 12 19  1
 12 20  1
 15 21  2
 16 22  1
 17 23  1
 21 24  1
 22 25  1
  7 11  1
  9 13  1
 14 19  1
 16 21  1
 24 25  1
M  END
> <Name>
Molecule9124

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2067

> <KregionPAH_Count>
0

> <Molecular_Weight>
339.38503

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9125
  MOLSOFT 08121118113D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.5535   -0.4713    0.3247 N   0  0  0
   -0.5535    0.4713    0.3247 N   0  0  0
    1.6649    0.1828   -0.3788 C   0  0  0
   -1.6649   -0.1828   -0.3788 C   0  0  0
  1  2  1
  1  3  1
  2  4  1
M  END
> <Name>
Molecule9125

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2090

> <KregionPAH_Count>
0

> <Molecular_Weight>
60.09832

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9126
  MOLSOFT 08121118113D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.4170    0.4972    0.0898 C   0  0  0
   -0.8997    0.9100    0.1472 N   0  0  0
    0.7086   -0.8004    0.0755 N   0  0  0
    1.3961    1.3966    0.0431 N   0  0  0
   -1.9319   -0.0302    0.0592 C   0  0  0
    1.9704   -1.1925    0.0206 C   0  0  0
    2.6556    0.9983   -0.0117 C   0  0  0
   -3.2543    0.3920   -0.0155 C   0  0  0
   -1.6377   -1.3868    0.0407 C   0  0  0
    2.9430   -0.2947   -0.0202 N   0  0  0
    2.3521   -2.8859    0.0025 Cl  0  0  0
    3.9340    2.1712   -0.0732 Cl  0  0  0
   -4.2711   -0.5396   -0.1022 C   0  0  0
   -3.6277    2.0873    0.0007 Cl  0  0  0
   -2.6593   -2.3128   -0.0462 C   0  0  0
   -3.9739   -1.8903   -0.1147 C   0  0  0
  1  2  1
  1  3  2
  1  4  1
  2  5  1
  3  6  1
  4  7  2
  5  8  2
  5  9  1
  6 10  2
  6 11  1
  7 12  1
  8 13  1
  8 14  1
  9 15  2
 13 16  2
  7 10  1
 15 16  1
M  END
> <Name>
Molecule9126

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2164

> <KregionPAH_Count>
0

> <Molecular_Weight>
275.5218

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9127
  MOLSOFT 08121118113D

 26 29  0  0  1  0  0  0  0  0999 V2000
    0.0078   -1.1189   -0.1294 C   0  0  0
   -1.3400   -0.8333   -0.3320 C   0  0  0
    0.8421   -0.1407    0.4397 C   0  0  0
    0.5270   -2.3497   -0.4938 N   0  0  0
   -1.8321    0.4214    0.0145 C   0  0  0
   -2.1912   -1.7561   -0.8486 O   0  0  0
    2.2606   -0.4637    0.6678 C   0  0  0
    0.3293    1.1136    0.7822 C   0  0  0
    1.8078   -2.6817   -0.2842 C   0  0  0
   -0.3732   -3.3157   -1.1455 C   0  0  2
   -3.1809    0.7161   -0.1938 N   0  0  0
   -0.9922    1.3874    0.5681 C   0  0  0
   -1.4951   -2.5238   -1.8266 C   0  0  0
    2.7151   -1.8089    0.2796 C   0  0  0
    3.0261    0.3485    1.1578 O   0  0  0
   -0.9740   -4.2457   -0.0896 C   0  0  0
   -3.2251    1.9046   -1.0545 C   0  0  0
   -3.7322    1.1120    1.1080 C   0  0  0
   -1.4880    2.6011    0.8943 F   0  0  0
    4.1117   -2.2148    0.4885 C   0  0  0
   -4.6743    2.3610   -1.2271 C   0  0  0
   -5.1814    1.5683    0.9354 C   0  0  0
    4.9890   -1.3525    1.0400 O   0  0  0
    4.4760   -3.3283    0.1641 O   0  0  0
   -5.2255    2.7568    0.0747 N   0  0  0
   -6.6446    3.0668   -0.1445 C   0  0  0
  1  2  1
  1  3  2
  1  4  1
  2  5  2
  2  6  1
  3  7  1
  3  8  1
  4  9  1
 10  4  1
  5 11  1
  5 12  1
  6 13  1
  7 14  1
  7 15  2
 10 16  1
 11 17  1
 11 18  1
 12 19  1
 14 20  1
 17 21  1
 18 22  1
 20 23  1
 20 24  2
 21 25  1
 25 26  1
  8 12  2
  9 14  2
 10 13  1
 22 25  1
M  END
> <Name>
Molecule9127

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2165

> <KregionPAH_Count>
0

> <Molecular_Weight>
361.3675

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9128
  MOLSOFT 08121118113D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -1.0780   -0.8678   -0.0371 C   0  0  0
   -2.1364   -1.7202   -0.0778 O   0  0  0
   -0.5863   -0.4300    1.1843 C   0  0  0
   -0.4861   -0.4403   -1.2166 C   0  0  0
   -3.2594   -0.9539   -0.0511 C   0  0  0
    0.4887    0.4357    1.2256 C   0  0  0
    0.5892    0.4257   -1.1753 C   0  0  0
   -4.5050   -1.5532    0.0693 C   0  0  0
   -3.1587    0.4267   -0.1386 C   0  0  0
    1.0771    0.8679    0.0456 C   0  0  0
   -5.6457   -0.7757    0.0969 C   0  0  0
   -4.2989    1.2058   -0.1111 C   0  0  0
    2.1355    1.7203    0.0863 O   0  0  0
   -5.5461    0.6065    0.0041 C   0  0  0
    3.2585    0.9544    0.0520 C   0  0  0
   -6.7017    1.3950    0.0319 N   0  0  0
    4.5034    1.5543   -0.0730 C   0  0  0
    3.1594   -0.4258    0.1477 C   0  0  0
    5.6442    0.7772   -0.1074 C   0  0  0
    4.2997   -1.2044    0.1134 C   0  0  0
    5.5455   -0.6052   -0.0169 C   0  0  0
    6.7011   -1.3933   -0.0518 N   0  0  0
  1  2  1
  1  3  1
  1  4  2
  2  5  1
  3  6  2
  4  7  1
  5  8  1
  5  9  2
  6 10  1
  8 11  2
  9 12  1
 10 13  1
 11 14  1
 13 15  1
 14 16  1
 15 17  1
 15 18  2
 17 19  2
 18 20  1
 19 21  1
 21 22  1
  7 10  2
 12 14  2
 20 21  2
M  END
> <Name>
Molecule9128

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2185

> <KregionPAH_Count>
0

> <Molecular_Weight>
292.33184

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9129
  MOLSOFT 08121118113D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.0183   -0.0153    0.0893 P   0  0  0
    0.0652   -1.5521   -0.3836 O   0  0  0
    1.2761    0.7809   -0.4424 O   0  0  0
   -1.3493    0.6603   -0.5142 O   0  0  0
   -0.0615    0.0443    1.5674 O   0  0  0
    1.2818   -2.0169    0.0046 C   0  0  0
    1.1266    2.0755   -0.0570 C   0  0  0
   -2.4002   -0.0799   -0.0730 C   0  0  0
    2.2793   -2.2234   -0.9369 C   0  0  0
    1.5300   -2.2804    1.3440 C   0  0  0
    0.7989    3.0455   -0.9928 C   0  0  0
    1.2961    2.4283    1.2742 C   0  0  0
   -3.0692   -0.9256   -0.9455 C   0  0  0
   -2.8022    0.0049    1.2523 C   0  0  0
    3.5153   -2.6961   -0.5398 C   0  0  0
    2.0149   -1.9328   -2.3918 C   0  0  0
    2.7673   -2.7529    1.7360 C   0  0  0
    0.6475    4.3610   -0.5985 C   0  0  0
    0.6085    2.6648   -2.4385 C   0  0  0
    1.1437    3.7448    1.6633 C   0  0  0
   -4.1374   -1.6770   -0.4945 C   0  0  0
   -2.6317   -1.0243   -2.3842 C   0  0  0
   -3.8706   -0.7484    1.6982 C   0  0  0
    3.7583   -2.9633    0.7947 C   0  0  0
    0.8225    4.7109    0.7274 C   0  0  0
   -4.5395   -1.5865    0.8250 C   0  0  0
  1  2  1
  1  3  1
  1  4  1
  1  5  2
  2  6  1
  3  7  1
  4  8  1
  6  9  2
  6 10  1
  7 11  2
  7 12  1
  8 13  2
  8 14  1
  9 15  1
  9 16  1
 10 17  2
 11 18  1
 11 19  1
 12 20  2
 13 21  1
 13 22  1
 14 23  2
 15 24  2
 18 25  2
 21 26  2
 17 24  1
 20 25  1
 23 26  1
M  END
> <Name>
Molecule9129

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2229

> <KregionPAH_Count>
0

> <Molecular_Weight>
368.3628

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9130
  MOLSOFT 08121118113D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.6978    0.0213   -0.0108 C   0  0  0
    1.3976   -0.1922    0.2733 O   0  0  0
    3.3744    1.2211    0.5011 C   0  0  0
    3.3119   -0.7810   -0.6863 O   0  0  0
    0.7290   -1.3777   -0.2325 C   0  0  0
    4.6581    1.4319    0.2205 C   0  0  0
   -0.7290   -1.3780    0.2311 C   0  0  0
   -1.3978   -0.1924   -0.2743 O   0  0  0
   -2.6981    0.0208    0.0100 C   0  0  0
   -3.3749    1.2207   -0.5015 C   0  0  0
   -3.3107   -0.7794    0.6894 O   0  0  0
   -4.6587    1.4311   -0.2208 C   0  0  0
  1  2  1
  1  3  1
  1  4  2
  2  5  1
  3  6  2
  5  7  1
  7  8  1
  8  9  1
  9 10  1
  9 11  2
 10 12  2
M  END
> <Name>
Molecule9130

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2248

> <KregionPAH_Count>
0

> <Molecular_Weight>
170.16259

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9131
  MOLSOFT 08121118113D

 10 10  0  0  0  0  0  0  0  0999 V2000
   -1.1765    0.7340    0.0016 C   0  0  0
   -1.2207   -0.6537    0.0006 C   0  0  0
    0.0411    1.3861    0.0016 C   0  0  0
   -2.4569    1.5288   -0.0035 C   0  0  0
   -0.0408   -1.3861   -0.0004 C   0  0  0
   -2.4549   -1.3146    0.0010 N   0  0  0
    1.2207    0.6539    0.0006 C   0  0  0
    1.1764   -0.7342   -0.0004 C   0  0  0
    2.4548    1.3148    0.0002 N   0  0  0
    2.4568   -1.5290   -0.0015 C   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  2
  5  8  2
  7  9  1
  8 10  1
  7  8  1
M  END
> <Name>
Molecule9131

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2281

> <KregionPAH_Count>
0

> <Molecular_Weight>
136.19428

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9132
  MOLSOFT 08121118113D

  7  6  0  0  0  0  0  0  0  0999 V2000
   -2.4012   -0.9855    0.0774 C   0  0  0
   -2.9465    0.2912    0.6637 C   0  0  0
   -1.2428   -1.4907    0.5299 O   0  0  0
   -3.0091   -1.5570   -0.7965 O   0  0  0
   -4.1304    0.7128   -0.0971 N   0  0  0
   -5.0078    1.4202    0.8452 C   0  0  0
   -3.6712    1.7082   -1.0750 C   0  0  0
  1  2  1
  1  3  1
  1  4  2
  2  5  1
  5  6  1
  5  7  1
M  END
> <Name>
Molecule9132

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2311

> <KregionPAH_Count>
0

> <Molecular_Weight>
103.11976

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9133
  MOLSOFT 08121118113D

 43 47  0  0  1  0  0  0  0  0999 V2000
    0.8949    1.7111    0.8979 C   0  0  0
    1.3252    1.8056   -0.3915 C   0  0  0
    1.6928    0.9249    1.8567 C   0  0  0
   -0.2269    2.3125    1.3293 O   0  0  0
    0.5686    2.5590   -1.3262 C   0  0  0
    2.4714    1.1830   -0.7797 O   0  0  0
    2.9941    1.3221    2.1770 C   0  0  0
    1.1478   -0.2162    2.4520 C   0  0  0
   -1.0075    3.0532    0.5150 C   0  0  0
   -0.6597    3.2061   -0.8385 C   0  0  0
    0.9227    2.6657   -2.4896 O   0  0  0
    2.0821    0.0414   -1.5460 C   0  0  2
    3.7372    0.5820    3.0766 C   0  0  0
    1.8951   -0.9495    3.3485 C   0  0  0
   -2.1586    3.6594    0.9951 C   0  0  0
   -1.4675    3.9690   -1.6923 C   0  0  0
    1.4659   -0.9184   -0.6897 O   0  0  0
    3.3169   -0.5729   -2.2093 C   0  0  1
    3.1893   -0.5580    3.6619 C   0  0  0
    5.0036    0.9656    3.3905 O   0  0  0
   -2.9498    4.4170    0.1462 C   0  0  0
   -2.6137    4.5610   -1.1961 C   0  0  0
   -1.1268    4.1258   -2.9966 O   0  0  0
    0.9317   -1.9524   -1.5142 C   0  0  2
    2.8829   -1.7738   -3.0573 C   0  0  2
    3.9415    0.4013   -3.0477 O   0  0  0
    3.9218   -1.2847    4.5460 O   0  0  0
   -4.0751    5.0070    0.6243 O   0  0  0
    0.0936   -2.9049   -0.6590 C   0  0  0
    2.0723   -2.7299   -2.1749 C   0  0  2
    4.0401   -2.4494   -3.5538 O   0  0  0
   -1.0557   -2.2147   -0.1644 O   0  0  0
    1.5301   -3.7779   -2.9811 O   0  0  0
   -1.7356   -3.1180    0.7095 C   0  0  1
   -2.4906   -2.3234    1.7776 C   0  0  1
   -2.6536   -3.9080   -0.0439 O   0  0  0
   -3.4890   -1.3856    1.0896 C   0  0  1
   -3.1957   -3.2254    2.6327 O   0  0  0
   -3.4731   -3.0163   -0.7974 C   0  0  2
   -4.3703   -2.2134    0.1473 C   0  0  2
   -4.3080   -0.7551    2.0765 O   0  0  0
   -4.3427   -3.8191   -1.7670 C   0  0  0
   -5.2040   -1.3390   -0.6159 O   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  2
  3  8  1
  4  9  1
  5 10  1
  5 11  2
 12  6  1
  7 13  1
  8 14  2
  9 15  2
 10 16  2
 12 17  1
 12 18  1
 13 19  2
 13 20  1
 15 21  1
 16 22  1
 16 23  1
 24 17  1
 18 25  1
 18 26  1
 19 27  1
 21 28  1
 24 29  1
 24 30  1
 25 31  1
 29 32  1
 30 33  1
 34 32  1
 34 35  1
 34 36  1
 35 37  1
 35 38  1
 39 36  1
 37 40  1
 37 41  1
 39 42  1
 40 43  1
  9 10  1
 14 19  1
 21 22  2
 25 30  1
 39 40  1
M  END
> <Name>
Molecule9133

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2366

> <KregionPAH_Count>
0

> <Molecular_Weight>
610.5175

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9134
  MOLSOFT 08121118113D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.0096   -0.6380   -0.0311 C   0  0  0
   -0.4708   -0.9196   -0.0381 C   0  0  0
    1.8091   -1.1675    0.9642 C   0  0  0
    1.5689    0.1454   -1.0236 C   0  0  0
   -1.1903    0.3116    0.0541 O   0  0  0
    3.1673   -0.9091    0.9706 C   0  0  0
    2.9267    0.4037   -1.0173 C   0  0  0
   -2.5042   -0.0022    0.0434 C   0  0  0
    3.7256   -0.1212   -0.0184 C   0  0  0
   -3.4484    0.9921    0.1210 N   0  0  0
   -2.8752   -1.2464   -0.0402 N   0  0  0
    5.1797    0.1554   -0.0116 N   0  3  0
   -3.0311    2.3885    0.2697 C   0  0  0
   -4.2929   -1.5789   -0.2006 C   0  0  0
    5.6716    0.8496   -0.8831 O   0  0  0
    5.8842   -0.3113    0.8656 O   0  5  0
   -3.4797    3.1881   -0.9552 C   0  0  0
   -3.6703    2.9806    1.5273 C   0  0  0
   -4.5051   -2.2711   -1.5484 C   0  0  0
   -4.7278   -2.5159    0.9281 C   0  0  0
  1  2  1
  1  3  2
  1  4  1
  2  5  1
  3  6  1
  4  7  2
  5  8  1
  6  9  2
  8 10  2
  8 11  1
  9 12  1
 10 13  1
 11 14  1
 12 15  2
 12 16  1
 13 17  1
 13 18  1
 14 19  1
 14 20  1
  7  9  1
M  CHG  2  12   1  16  -1
M  END
> <Name>
Molecule9134

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2426

> <KregionPAH_Count>
0

> <Molecular_Weight>
279.33484

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule9135
  MOLSOFT 08121118113D

 27 28  0  0  0  0  0  0  0  0999 V2000
    3.6162    0.0859    0.0703 C   0  0  0
    4.4310   -1.0418    0.2183 C   0  0  0
    4.1577    1.2678   -0.4423 C   0  0  0
    2.2965    0.0302    0.4198 N   0  0  0
    5.7619   -0.9787   -0.1425 C   0  0  0
    3.7703   -2.5158    0.8545 Cl  0  0  0
    5.4892    1.3149   -0.7983 C   0  0  0
    1.5482    1.0719    0.2819 N   0  0  0
    6.2896    0.1957   -0.6492 C   0  0  0
    0.2279    1.0162    0.6316 C   0  0  0
    7.7178    0.2555   -1.0334 N   0  3  0
   -0.5857    2.1426    0.4837 C   0  0  0
   -0.3162   -0.1695    1.1334 C   0  0  0
    8.1857    1.2877   -1.4798 O   0  0  0
    8.4252   -0.7274   -0.9032 O   0  5  0
   -1.9171    2.0787    0.8382 C   0  0  0
   -1.6490   -0.2183    1.4836 C   0  0  0
   -2.4476    0.9030    1.3392 C   0  0  0
   -3.9031    0.8416    1.7247 C   0  0  0
   -4.7325    0.4022    0.5164 C   0  0  0
   -6.1514    0.3423    0.8922 N   0  0  0
   -6.8877   -0.0832   -0.3057 C   0  0  0
   -8.3810   -0.1669    0.0166 C   0  0  0
   -9.1173   -0.5924   -1.1812 N   0  3  0
  -10.5511   -0.6728   -0.8718 C   0  0  0
   -8.9030    0.3819   -2.2596 C   0  0  0
   -8.6342   -1.9117   -1.6101 C   0  0  0
  1  2  1
  1  3  2
  1  4  1
  2  5  2
  2  6  1
  3  7  1
  4  8  2
  5  9  1
  8 10  1
  9 11  1
 10 12  2
 10 13  1
 11 14  2
 11 15  1
 12 16  1
 13 17  2
 16 18  2
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  1
 23 24  1
 24 25  1
 24 26  1
 24 27  1
  7  9  2
 17 18  1
M  CHG  3  11   1  15  -1  24   1
M  END
> <Name>
Molecule9135

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2430

> <KregionPAH_Count>
0

> <Molecular_Weight>
390.88709

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule9136
  MOLSOFT 08121118113D

 32 33  0  0  0  0  0  0  0  0999 V2000
   -5.0836   -2.2972   -0.0057 C   0  0  0
   -4.2940   -3.6077   -0.0151 C   0  0  0
   -5.9708   -2.2274   -1.2502 C   0  0  0
   -5.9583   -2.2379    1.2482 C   0  0  0
   -4.1259   -1.1337   -0.0056 C   0  0  0
   -4.6143    0.1663    0.0004 C   0  0  0
   -2.7666   -1.3614   -0.0056 C   0  0  0
   -5.9551    0.3858    0.0065 O   0  0  0
   -3.7365    1.2429    0.0005 C   0  0  0
   -1.8794   -0.2815   -0.0055 C   0  0  0
   -4.2731    2.6511    0.0069 C   0  0  0
   -2.3760    1.0253   -0.0057 C   0  0  0
   -0.4253   -0.5196   -0.0053 C   0  0  0
   -3.1067    3.6413    0.0055 C   0  0  0
   -5.1334    2.8747   -1.2383 C   0  0  0
   -5.1239    2.8670    1.2601 C   0  0  0
    0.4253    0.5196   -0.0052 C   0  0  0
    1.8794    0.2815   -0.0049 C   0  0  0
    2.7666    1.3614   -0.0048 C   0  0  0
    2.3759   -1.0253    0.0011 C   0  0  0
    4.1259    1.1337   -0.0040 C   0  0  0
    3.7365   -1.2429    0.0019 C   0  0  0
    5.0836    2.2972   -0.0034 C   0  0  0
    4.6143   -0.1663   -0.0034 C   0  0  0
    4.2731   -2.6511    0.0089 C   0  0  0
    4.2940    3.6077   -0.0042 C   0  0  0
    5.9636    2.2327    1.2465 C   0  0  0
    5.9655    2.2325   -1.2520 C   0  0  0
    5.9551   -0.3858   -0.0026 O   0  0  0
    3.1067   -3.6413    0.0138 C   0  0  0
    5.1286   -2.8771   -1.2393 C   0  0  0
    5.1287   -2.8646    1.2591 C   0  0  0
  1  2  1
  1  3  1
  1  4  1
  1  5  1
  5  6  2
  5  7  1
  6  8  1
  6  9  1
  7 10  2
  9 11  1
  9 12  2
 10 13  1
 11 14  1
 11 15  1
 11 16  1
 13 17  2
 17 18  1
 18 19  2
 18 20  1
 19 21  1
 20 22  2
 21 23  1
 21 24  2
 22 25  1
 23 26  1
 23 27  1
 23 28  1
 24 29  1
 25 30  1
 25 31  1
 25 32  1
 10 12  1
 22 24  1
M  END
> <Name>
Molecule9136

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2433

> <KregionPAH_Count>
0

> <Molecular_Weight>
436.66915

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9137
  MOLSOFT 08121118113D

 24 23  0  0  0  0  0  0  0  0999 V2000
   -0.1624    0.6814   -1.0716 N   0  0  0
    0.1625   -0.6814   -1.0716 N   0  0  0
    0.6645    1.5713   -0.4880 C   0  0  0
   -0.6645   -1.5713   -0.4880 C   0  0  0
    1.8029    1.1507    0.0950 O   0  0  0
    0.3828    2.7533   -0.4880 O   0  0  0
   -1.8029   -1.1507    0.0950 O   0  0  0
   -0.3828   -2.7533   -0.4881 O   0  0  0
    2.6939    2.1094    0.7238 C   0  0  0
   -2.6939   -2.1094    0.7237 C   0  0  0
    3.9041    1.3758    1.3052 C   0  0  0
   -3.9041   -1.3758    1.3051 C   0  0  0
    4.6094    0.6858    0.2400 O   0  0  0
   -4.6094   -0.6858    0.2399 O   0  0  0
    5.7158   -0.0320    0.5188 C   0  0  0
   -5.7158    0.0320    0.5188 C   0  0  0
    6.4297   -0.7303   -0.5592 C   0  0  0
    6.1229   -0.1018    1.6619 O   0  0  0
   -6.4297    0.7304   -0.5592 C   0  0  0
   -6.1229    0.1017    1.6619 O   0  0  0
    5.9249   -0.6439   -1.9766 C   0  0  0
    7.5219   -1.4391   -0.2839 C   0  0  0
   -5.9249    0.6440   -1.9765 C   0  0  0
   -7.5219    1.4391   -0.2839 C   0  0  0
  1  2  1
  1  3  1
  2  4  1
  3  5  1
  3  6  2
  4  7  1
  4  8  2
  5  9  1
  7 10  1
  9 11  1
 10 12  1
 11 13  1
 12 14  1
 13 15  1
 14 16  1
 15 17  1
 15 18  2
 16 19  1
 16 20  2
 17 21  1
 17 22  2
 19 23  1
 19 24  2
M  END
> <Name>
Molecule9137

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2554

> <KregionPAH_Count>
0

> <Molecular_Weight>
344.31719

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9138
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    2.1735   -0.1152    0.0000 C   0  0  3
    2.1735    1.5124    0.0000 C   0  0  3
    0.7913   -0.9014    0.0000 C   0  0  3
    3.7210   -0.5859    0.0000 C   0  0  0
    3.5056   -0.1002    0.0000 C   0  0  0
    3.7210    1.9682    0.0000 C   0  0  3
    0.7913    2.3137    0.0000 C   0  0  0
    2.1735    3.0950    0.0000 C   0  0  0
   -0.5909   -0.0851    0.0000 C   0  0  3
    0.7913   -2.4990    0.0000 C   0  0  0
    4.6074    0.6861    0.0000 C   0  0  3
    4.0615    0.6961    0.0000 C   0  0  0
    4.2669    3.4005    0.0000 O   0  0  0
   -0.5909    1.5124    0.0000 C   0  0  0
   -1.9632   -0.9014    0.0000 C   0  0  0
   -0.5909   -3.3003    0.0000 C   0  0  0
    6.2000    0.6861    0.0000 O   0  0  0
   -1.9632   -2.4990    0.0000 C   0  0  0
   -3.3454   -0.0851    0.0000 C   0  0  0
   -3.3454   -3.3003    0.0000 C   0  0  0
   -4.7276   -0.9014    0.0000 C   0  0  0
   -4.7276   -2.4990    0.0000 C   0  0  0
   -6.1098   -3.3003    0.0000 O   0  0  0
  1  2  1
  1  3  1
  1  4  1
  1  5  1
  2  6  1
  2  7  1
  2  8  1
  3  9  1
  3 10  1
 11  4  1
  5 12  1
  6 13  1
  7 14  1
  9 15  1
 10 16  1
 11 17  1
 15 18  2
 15 19  1
 18 20  1
 19 21  2
 20 22  2
 22 23  1
  6 11  1
  6 12  1
  9 14  1
 16 18  1
 21 22  1
M  END
> <Name>
Molecule9138

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2614

> <KregionPAH_Count>
0

> <Molecular_Weight>
314.41864

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
4

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9139
  MOLSOFT 08121118113D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -0.0263    0.5393   -0.0963 C   0  0  0
    0.8085   -0.5692   -0.0513 C   0  0  0
    0.5146    1.8179   -0.0573 C   0  0  0
   -1.4128    0.3682   -0.1867 N   0  0  0
    2.1767   -0.4004    0.0321 C   0  0  0
    0.2321   -1.9318   -0.0933 N   0  3  0
    1.8824    1.9866    0.0261 C   0  0  0
   -2.2936    1.5379   -0.2341 C   0  0  0
    2.7174    0.8778    0.0710 C   0  0  0
    0.6648   -2.7990    0.6444 O   0  0  0
   -0.6749   -2.1859   -0.8655 O   0  5  0
   -3.7492    1.0766   -0.3313 C   0  0  0
    4.1043    1.0489    0.1560 N   0  0  0
   -4.0741    0.2816    0.8109 O   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  2
  4  8  1
  5  9  2
  6 10  2
  6 11  1
  8 12  1
  9 13  1
 12 14  1
  7  9  1
M  CHG  2   6   1  11  -1
M  END
> <Name>
Molecule9139

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2636

> <KregionPAH_Count>
0

> <Molecular_Weight>
197.19124

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule9140
  MOLSOFT 08121118113D

 23 22  0  0  1  0  0  0  0  0999 V2000
    0.7667   -0.5148   -0.1173 C   0  0  2
   -0.4063    0.0804    0.5277 N   0  0  0
    0.9577   -1.9219    0.3874 C   0  0  0
    2.0073    0.3179    0.2122 C   0  0  0
   -1.6232   -0.0468   -0.0375 C   0  0  0
    1.9820   -2.6687   -0.0702 N   0  0  0
    0.1895   -2.3822    1.2053 O   0  0  0
    1.7775    2.0116   -0.3952 S   0  0  0
   -2.8298    0.5654    0.6260 C   0  0  0
   -1.7472   -0.6540   -1.0800 O   0  0  0
    2.1676   -4.0366    0.4204 C   0  0  0
    3.3539    2.7473    0.1188 C   0  0  0
   -4.0753    0.2771   -0.2146 C   0  0  0
    3.3742   -4.6489   -0.2431 C   0  0  0
    3.3905    4.2186   -0.2992 C   0  0  0
   -5.3003    0.8986    0.4590 C   0  0  1
    3.7388   -5.9058    0.0553 O   0  0  0
    4.0136   -4.0083   -1.0436 O   0  0  0
    4.9574    4.9498    0.2117 Cl  0  0  0
   -6.5271    0.6146   -0.3689 C   0  0  0
   -5.4690    0.3198    1.7986 N   0  0  0
   -6.9005    1.4724   -1.3315 O   0  0  0
   -7.1745   -0.3852   -0.1663 O   0  0  0
  1  2  1
  1  3  1
  1  4  1
  2  5  1
  3  6  1
  3  7  2
  4  8  1
  5  9  1
  5 10  2
  6 11  1
  8 12  1
  9 13  1
 11 14  1
 12 15  1
 16 13  1
 14 17  1
 14 18  2
 15 19  1
 16 20  1
 16 21  1
 20 22  1
 20 23  2
M  END
> <Name>
Molecule9140

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2645

> <KregionPAH_Count>
0

> <Molecular_Weight>
369.8217

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9141
  MOLSOFT 08121118113D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.0754    0.5601    0.0127 C   0  0  0
    0.1235   -0.8321    0.0014 C   0  0  0
    1.0198    1.4193    0.0156 C   0  0  0
   -1.4499    1.1103    0.0152 C   0  0  0
   -1.0327   -1.7443   -0.0033 C   0  0  0
    1.4270   -1.3477   -0.0059 C   0  0  0
    2.3062    0.9127    0.0080 C   0  0  0
    0.8059    2.8839    0.0275 N   0  3  0
   -2.6089    0.1945    0.0059 C   0  0  0
   -1.6242    2.3125    0.0254 O   0  0  0
   -2.4058   -1.1971    0.0044 C   0  0  0
   -0.8577   -2.9474   -0.0139 O   0  0  0
    2.5224   -0.4646   -0.0018 C   0  0  0
    1.6344   -2.7116   -0.0165 N   0  0  0
    0.1214    3.4064   -0.8339 O   0  0  0
    1.3143    3.5666    0.8988 O   0  5  0
   -3.9056    0.7021    0.0086 C   0  0  0
   -3.5029   -2.0534    0.0000 C   0  0  0
    3.8987   -0.9956   -0.0089 C   0  0  0
   -4.9848   -0.1636    0.0003 C   0  0  0
   -4.7849   -1.5322    0.0072 C   0  0  0
    4.6804   -0.8266   -1.0934 O   0  0  0
    4.3273   -1.5853    0.9629 O   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  2
  3  8  1
  4  9  1
  4 10  2
  5 11  1
  5 12  2
  6 13  2
  6 14  1
  8 15  2
  8 16  1
  9 17  2
 11 18  2
 13 19  1
 17 20  1
 18 21  1
 19 22  1
 19 23  2
  7 13  1
  9 11  1
 20 21  2
M  CHG  2   8   1  16  -1
M  END
> <Name>
Molecule9141

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2692

> <KregionPAH_Count>
0

> <Molecular_Weight>
312.23382

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule9142
  MOLSOFT 08121118112D

 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.2642   -0.2437    0.0000 O   0  0  0
   -3.4758    0.3471    0.0000 C   0  0  0
   -1.0605    0.5683    0.0000 C   0  0  0
   -4.6940   -0.4747    0.0000 C   0  0  0
   -3.5606    1.5595    0.0000 O   0  0  0
    0.1690   -0.3423    0.0000 C   0  0  0
   -4.5888   -1.9780    0.0000 C   0  0  0
   -5.8902    0.1086    0.0000 C   0  0  0
    1.4374    0.5133    0.0000 C   0  0  0
    2.6669   -0.3973    0.0000 C   0  0  0
    3.9353    0.4583    0.0000 C   0  0  0
    5.1647   -0.4523    0.0000 C   0  0  0
    6.4331    0.4033    0.0000 C   0  0  0
    7.6626   -0.5073    0.0000 C   0  0  0
  1  2  1
  1  3  1
  2  4  1
  2  5  2
  3  6  1
  4  7  1
  4  8  2
  6  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
M  END
> <Name>
Molecule9142

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2747

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.30188

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9143
  MOLSOFT 08121118113D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.5570    0.5546    0.9355 C   0  0  0
    0.0438    0.6112    0.7165 C   0  0  0
    2.1738   -0.4628   -0.0264 C   0  0  0
   -0.5019   -0.8092    0.5568 C   0  0  0
   -0.6211    1.2806    1.9209 C   0  0  0
   -0.3149    1.5688   -0.7818 S   0  0  0
    1.4826   -0.3619   -1.3876 C   0  0  0
    3.6667   -0.1705   -0.1895 C   0  0  0
    1.9889   -1.8736    0.5361 C   0  0  0
   -1.8902   -0.7531   -0.0837 C   0  0  0
   -2.6557    0.4536    0.4629 C   0  0  0
   -1.7468   -0.6213   -1.6013 C   0  0  0
   -2.6565   -2.0355    0.2467 C   0  0  0
  1  2  1
  1  3  1
  2  4  1
  2  5  1
  2  6  1
  3  7  1
  3  8  1
  3  9  1
  4 10  1
 10 11  1
 10 12  1
 10 13  1
M  END
> <Name>
Molecule9143

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2778

> <KregionPAH_Count>
0

> <Molecular_Weight>
202.39983

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9144
  MOLSOFT 08121118113D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.8852    0.0000   -0.0017 C   0  0  0
   -0.5941    0.0000   -0.0004 N   0  3  0
    1.6387    1.3051   -0.0010 C   0  0  0
    1.6387   -1.3051    0.0024 C   0  0  0
   -1.3021    1.2263    0.0016 O   0  5  0
   -1.3021   -1.2263   -0.0011 O   0  5  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
M  CHG  3   2   1   5  -1   6  -1
M  END
> <Name>
Molecule9144

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2784

> <KregionPAH_Count>
0

> <Molecular_Weight>
88.08524

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9145
  MOLSOFT 08121118113D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -1.7445    0.7169   -0.0036 C   0  0  0
   -2.2616   -0.5899   -0.0023 C   0  0  0
   -0.4083    0.9092   -0.0027 O   0  0  0
   -2.6163    1.7947    0.0001 C   0  0  0
   -1.3166   -1.7195   -0.0005 C   0  0  0
   -3.6463   -0.8002   -0.0024 C   0  0  0
    0.4630   -0.1122   -0.0005 C   0  0  0
   -3.9857    1.5794    0.0049 C   0  0  0
    0.0648   -1.4128   -0.0001 C   0  0  0
   -1.7096   -2.8749    0.0010 O   0  0  0
   -4.5001    0.2873   -0.0036 C   0  0  0
   -4.1462   -2.0619   -0.0017 O   0  0  0
    1.9073    0.1875    0.0000 C   0  0  0
   -4.8329    2.6401    0.0085 O   0  0  0
    2.8389   -0.8544    0.0023 C   0  0  0
    2.3474    1.5139   -0.0076 C   0  0  0
    4.1905   -0.5682    0.0028 C   0  0  0
    3.6972    1.7920   -0.0071 C   0  0  0
    4.6224    0.7571    0.0010 C   0  0  0
    5.0997   -1.5796    0.0054 O   0  0  0
    5.9518    1.0366    0.0019 O   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  1
  4  8  2
  5  9  1
  5 10  2
  6 11  2
  6 12  1
  7 13  1
  8 14  1
 13 15  2
 13 16  1
 15 17  1
 16 18  2
 17 19  2
 17 20  1
 19 21  1
  7  9  2
  8 11  1
 18 19  1
M  END
> <Name>
Molecule9145

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
2787

> <KregionPAH_Count>
0

> <Molecular_Weight>
286.23629

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9146
  MOLSOFT 08121118113D

  7  7  0  0  0  0  0  0  0  0999 V2000
    0.2432   -0.2522    0.0329 N   0  0  0
   -0.8573   -1.2250   -0.0303 C   0  0  0
   -0.3247    1.0904    0.2525 C   0  0  0
    1.4982   -0.5285   -0.0795 N   0  0  0
   -2.1746   -0.4379    0.1333 C   0  0  0
   -1.7741    1.0010   -0.2868 C   0  0  0
    2.3264    0.3620   -0.0108 O   0  0  0
  1  2  1
  1  3  1
  1  4  1
  2  5  1
  3  6  1
  4  7  2
  5  6  1
M  END
> <Name>
Molecule9146

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2805

> <KregionPAH_Count>
0

> <Molecular_Weight>
100.11912

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9147
  MOLSOFT 08121118113D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.3916    0.5413    0.0031 C   0  0  0
   -0.2960   -0.8390    0.0015 C   0  0  0
    0.7530    1.3172    0.0028 C   0  0  0
   -1.7226    1.1891   -0.0010 N   0  3  0
    0.9453   -1.4491   -0.0008 C   0  0  0
   -1.7370   -1.8071    0.0019 Cl  0  0  0
    1.9995    0.7135    0.0009 C   0  0  0
   -1.8085    2.4041    0.0003 O   0  0  0
   -2.7318    0.5072   -0.0058 O   0  5  0
    2.0973   -0.6761   -0.0012 C   0  0  0
    3.1260    1.4761    0.0010 O   0  0  0
    3.3546   -1.2909   -0.0040 N   0  0  0
  1  2  1
  1  3  2
  1  4  1
  2  5  2
  2  6  1
  3  7  1
  4  8  2
  4  9  1
  5 10  1
  7 11  1
 10 12  1
  7 10  2
M  CHG  2   4   1   9  -1
M  END
> <Name>
Molecule9147

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2813

> <KregionPAH_Count>
0

> <Molecular_Weight>
188.5685

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule9148
  MOLSOFT 08121118113D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.1754    0.2741   -0.0059 C   0  0  0
   -1.1860    1.2630   -0.0122 C   0  0  0
    1.1618    0.7280   -0.0396 C   0  0  0
   -0.7098   -1.0772    0.0412 C   0  0  0
   -2.6755    0.3040    0.0361 S   0  0  0
   -0.8890    2.6090   -0.0493 C   0  0  0
    1.4346    2.0599   -0.0760 C   0  0  0
    2.2720   -0.2511   -0.0348 N   0  3  0
   -1.9966   -1.2631    0.0721 N   0  0  0
    0.1329   -2.1431    0.0525 O   0  0  0
    0.4204    3.0100   -0.0813 C   0  0  0
    3.2400   -0.0706    0.6821 O   0  0  0
    2.2175   -1.2372   -0.7476 O   0  5  0
   -0.6837   -3.3148    0.1006 C   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  2
  3  8  1
  4  9  2
  4 10  1
  6 11  2
  8 12  2
  8 13  1
 10 14  1
  5  9  1
  7 11  1
M  CHG  2   8   1  13  -1
M  END
> <Name>
Molecule9148

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2855

> <KregionPAH_Count>
0

> <Molecular_Weight>
210.20984

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule9149
  MOLSOFT 08121118113D

 12 11  0  0  0  0  0  0  0  0999 V2000
   -0.1536    0.2275   -0.0635 C   0  0  0
   -1.3231    1.1599    0.1210 C   0  0  0
    1.2510    0.7286    0.1535 C   0  0  0
   -0.3422   -0.9224   -0.3804 O   0  0  0
   -2.5697    0.4383   -0.1465 N   0  0  0
    2.1922   -0.3513   -0.0841 O   0  0  0
   -3.1810   -0.1707    0.8124 N   0  0  0
   -3.1221    0.4085   -1.5030 C   0  0  0
    3.5100   -0.1348    0.0508 C   0  0  0
   -4.2174   -0.7706    0.5900 O   0  0  0
    4.4868   -1.2555   -0.1959 C   0  0  0
    3.9131    0.9586    0.3700 O   0  0  0
  1  2  1
  1  3  1
  1  4  2
  2  5  1
  3  6  1
  5  7  1
  5  8  1
  6  9  1
  7 10  2
  9 11  1
  9 12  2
M  END
> <Name>
Molecule9149

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2856

> <KregionPAH_Count>
0

> <Molecular_Weight>
174.1546

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9150
  MOLSOFT 08121118113D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.4774    0.0254   -0.5057 N   0  0  0
    1.0606   -1.2172   -0.3202 C   0  0  0
    1.1936    1.1976   -0.3275 C   0  0  0
   -0.8172    0.0956   -0.8739 C   0  0  0
    2.2928   -1.3326    0.3443 C   0  0  0
    0.4318   -2.3657   -0.7899 C   0  0  0
    2.4308    1.1811    0.3376 C   0  0  0
    0.6951    2.4052   -0.8052 C   0  0  0
   -1.7827    0.1519    0.0647 N   0  0  0
   -1.1139    0.1082   -2.0526 O   0  0  0
    2.9576   -0.1072    0.8302 C   0  0  0
    2.8726   -2.5873    0.5343 C   0  0  0
    1.0167   -3.5991   -0.5977 C   0  0  0
    3.1445    2.3657    0.5209 C   0  0  0
    1.4117    3.5681   -0.6198 C   0  0  0
   -3.1899    0.2282   -0.3356 C   0  0  0
    3.8974   -0.1567    1.6023 O   0  0  0
    2.2316   -3.7117    0.0626 C   0  0  0
    2.6312    3.5508    0.0415 C   0  0  0
   -4.0730    0.2809    0.9127 C   0  0  0
   -5.4840    0.3574    0.5113 N   0  0  0
   -5.8057   -0.9165   -0.1457 C   0  0  0
   -6.2732    0.4049    1.7494 C   0  0  0
  1  2  1
  1  3  1
  1  4  1
  2  5  2
  2  6  1
  3  7  2
  3  8  1
  4  9  1
  4 10  2
  5 11  1
  5 12  1
  6 13  2
  7 14  1
  8 15  2
  9 16  1
 11 17  2
 12 18  2
 14 19  2
 16 20  1
 20 21  1
 21 22  1
 21 23  1
  7 11  1
 13 18  1
 15 19  1
M  END
> <Name>
Molecule9150

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2861

> <KregionPAH_Count>
0

> <Molecular_Weight>
309.36236

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9151
  MOLSOFT 08121118113D

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.7485   -0.4165   -0.0012 C   0  0  0
   -0.7171   -0.4203   -0.0006 C   0  0  0
    1.3993    0.8411   -0.0005 C   0  0  0
    1.5022   -1.5879    0.0033 C   0  0  0
   -1.3862    0.8255    0.0006 C   0  0  0
   -1.4517   -1.6057   -0.0018 C   0  0  0
    0.6156    2.0164    0.0007 C   0  0  0
    2.7988    0.8858   -0.0014 C   0  0  0
    2.8671   -1.5109    0.0030 C   0  0  0
   -0.6864    1.9722    0.0008 N   0  0  0
   -2.7888    0.8407    0.0011 C   0  0  0
   -2.8170   -1.5555   -0.0017 C   0  0  0
    3.5106   -0.2788   -0.0030 C   0  0  0
   -3.4807   -0.3345    0.0004 C   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  2
  3  8  1
  4  9  2
  5 10  2
  5 11  1
  6 12  2
  8 13  2
 11 14  2
  7 10  1
  9 13  1
 12 14  1
M  END
> <Name>
Molecule9151

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2878

> <KregionPAH_Count>
0

> <Molecular_Weight>
179.21726

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9152
  MOLSOFT 08121118113D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.7802    0.2926   -0.0196 C   0  0  0
   -0.5478   -1.1043    0.0354 C   0  0  0
    0.3151    1.1728   -0.0472 C   0  0  0
   -2.1015    0.7711   -0.0397 C   0  0  0
    0.7735   -1.5824    0.0609 C   0  0  0
   -1.6432   -1.9844    0.0631 C   0  0  0
    1.5809    0.6736   -0.0208 C   0  0  0
   -3.1375   -0.1108   -0.0061 C   0  0  0
    1.8094   -0.7003    0.0324 C   0  0  0
   -2.9090   -1.4850    0.0367 C   0  0  0
    2.7321    1.6036   -0.0500 N   0  3  0
   -4.5279    0.3968   -0.0274 N   0  3  0
    3.1998   -1.2075    0.0593 N   0  3  0
    2.8122    2.4995    0.7712 O   0  0  0
    3.5992    1.4729   -0.8953 O   0  5  0
   -5.4619   -0.3845    0.0024 O   0  0  0
   -4.7379    1.5956   -0.0746 O   0  5  0
    3.4133   -2.4037   -0.0241 O   0  0  0
    4.1302   -0.4286    0.1649 O   0  5  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  2
  4  8  2
  5  9  2
  6 10  2
  7 11  1
  8 12  1
  9 13  1
 11 14  2
 11 15  1
 12 16  2
 12 17  1
 13 18  2
 13 19  1
  7  9  1
  8 10  1
M  CHG  6  11   1  12   1  13   1  15  -1  17  -1  19  -1
M  END
> <Name>
Molecule9152

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
2920

> <KregionPAH_Count>
0

> <Molecular_Weight>
263.1632

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
3

> <triazene_Count>
0

$$$$
Molecule9154
  MOLSOFT 08121118113D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.9561   -0.0016    0.4076 C   0  0  0
    1.5654   -0.0038    0.9881 C   0  0  0
    3.5941    1.1967    0.1458 C   0  0  0
    3.5960   -1.1976    0.1422 C   0  0  0
    0.5827    0.0003   -0.0985 N   0  0  0
    4.8695    1.1986   -0.3866 C   0  0  0
    4.8719   -1.1957   -0.3903 C   0  0  0
   -0.7350   -0.0007    0.1846 C   0  0  0
    5.5074    0.0023   -0.6574 C   0  0  0
   -1.7458    0.0035   -0.9331 C   0  0  0
   -1.1072   -0.0051    1.3389 O   0  0  0
   -3.5601    0.0007   -0.1758 Br  0  0  0
  1  2  1
  1  3  1
  1  4  2
  2  5  1
  3  6  2
  4  7  1
  5  8  1
  6  9  1
  8 10  1
  8 11  2
 10 12  1
  7  9  2
M  END
> <Name>
Molecule9154

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3201

> <KregionPAH_Count>
0

> <Molecular_Weight>
228.0858

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9155
  MOLSOFT 08121118112D

 19 24  0  0  0  0  0  0  0  0999 V2000
   -1.1436   -0.5752    0.0000 C   0  0  3
    0.7965    1.4840    0.0000 C   0  0  3
   -2.5834   -0.4357    0.0000 C   0  0  3
   -0.3404   -1.4976    0.0000 C   0  0  3
   -0.6331    1.1675    0.0000 C   0  0  3
    2.1783    0.2587    0.0000 C   0  0  3
   -1.1981    0.1736    0.0000 C   0  0  3
   -3.1382    0.7012    0.0000 C   0  0  3
    0.2383   -0.7931    0.0000 C   0  0  3
    1.8856   -1.3376    0.0000 C   0  0  0
   -1.1811   -2.3996    0.0000 Cl  0  0  0
   -1.9741    1.7120    0.0000 C   0  0  3
    1.4227   -0.7182    0.0000 C   0  0  3
    3.5636    0.6671    0.0000 Cl  0  0  0
   -3.3015    2.1954    0.0000 O   0  0  0
    0.4833    0.1532    0.0000 Cl  0  0  0
    2.1579   -2.4745    0.0000 Cl  0  0  0
    3.0905   -1.9639    0.0000 Cl  0  0  0
    1.1777    0.2383    0.0000 Cl  0  0  0
  1  2  1
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  1
  3  8  1
  4  9  1
  4 10  1
  4 11  1
  5 12  1
  6 13  1
  6 14  1
  8 15  1
  9 16  1
 10 17  1
 10 18  1
 13 19  1
  5  7  1
  6 10  1
  7  9  1
  8 12  1
  9 13  1
 12 15  1
M  END
> <Name>
Molecule9155

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3239

> <KregionPAH_Count>
0

> <Molecular_Weight>
380.90932

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
16

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9156
  MOLSOFT 08121118113D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.6173   -0.6992    0.1291 N   0  0  0
   -0.5700   -0.1023    0.7459 C   0  0  0
    1.5323    0.1337   -0.6553 C   0  0  0
    0.8599   -1.9570    0.2812 N   0  0  0
   -1.7452   -0.1794   -0.2307 C   0  0  0
    2.6128    0.7084    0.2629 C   0  0  0
    1.8470   -2.4532   -0.2316 O   0  0  0
   -2.9852    0.4439    0.4134 C   0  0  0
    3.5685    1.5783   -0.5563 C   0  0  0
   -4.1605    0.3668   -0.5632 C   0  0  0
    4.6490    2.1530    0.3619 C   0  0  0
   -5.3186    0.9490    0.0384 O   0  0  0
  1  2  1
  1  3  1
  1  4  1
  2  5  1
  3  6  1
  4  7  2
  5  8  1
  6  9  1
  8 10  1
  9 11  1
 10 12  1
M  END
> <Name>
Molecule9156

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3243

> <KregionPAH_Count>
0

> <Molecular_Weight>
174.24072

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9157
  MOLSOFT 08121118113D

 26 28  0  0  1  0  0  0  0  0999 V2000
    3.7667    0.2271   -0.0536 C   0  0  1
    2.6136   -0.7509   -0.2873 C   0  0  1
    3.0044   -0.3556    1.1381 C   0  0  0
    5.0791   -0.4964   -0.2128 C   0  0  0
    1.3825    0.0136   -0.7009 C   0  0  0
    3.7212   -1.4044    1.9907 C   0  0  0
    2.0594    0.5781    1.8971 C   0  0  0
    6.2091    0.1683   -0.1344 C   0  0  0
    0.1650   -0.5136   -0.4971 O   0  0  0
    1.4914    1.1011   -1.2160 O   0  0  0
    6.1910    1.8803    0.1526 Cl  0  0  0
    7.7208   -0.6652   -0.3178 Cl  0  0  0
   -1.0211    0.2230   -0.8957 C   0  0  0
   -2.2494   -0.5828   -0.5593 C   0  0  0
   -3.1945   -0.0704    0.3078 C   0  0  0
   -2.4320   -1.8321   -1.1234 C   0  0  0
   -4.3254   -0.8129    0.6172 C   0  0  0
   -3.5576   -2.5739   -0.8169 C   0  0  0
   -5.2566   -0.3114    1.4703 O   0  0  0
   -4.5034   -2.0684    0.0542 C   0  0  0
   -6.1882    0.3194    0.7082 C   0  0  0
   -7.3495    0.8056    1.2911 C   0  0  0
   -5.9770    0.4835   -0.6536 C   0  0  0
   -8.2950    1.4465    0.5140 C   0  0  0
   -6.9255    1.1249   -1.4259 C   0  0  0
   -8.0848    1.6035   -0.8433 C   0  0  0
  1  2  1
  1  3  1
  1  4  1
  2  5  1
  3  6  1
  3  7  1
  4  8  2
  5  9  1
  5 10  2
  8 11  1
  8 12  1
  9 13  1
 13 14  1
 14 15  2
 14 16  1
 15 17  1
 16 18  2
 17 19  1
 17 20  2
 19 21  1
 21 22  2
 21 23  1
 22 24  1
 23 25  2
 24 26  2
  2  3  1
 18 20  1
 25 26  1
M  END
> <Name>
Molecule9157

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3258

> <KregionPAH_Count>
0

> <Molecular_Weight>
391.2877

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
3

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9158
  MOLSOFT 08121118113D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -0.8751   -0.3699   -0.0533 C   0  0  0
    0.1872    0.4294    0.3832 N   0  0  0
   -1.6648    0.0430   -1.1181 C   0  0  0
   -1.1384   -1.5808    0.5741 C   0  0  0
    1.3835    0.3557   -0.2333 C   0  0  0
   -0.0009    1.3463    1.5101 C   0  0  0
   -2.7128   -0.7484   -1.5465 C   0  0  0
   -1.3791    1.3534   -1.8053 C   0  0  0
   -2.1875   -2.3674    0.1410 C   0  0  0
   -0.2803   -2.0356    1.7264 C   0  0  0
    2.6261    0.0595    0.5662 C   0  0  0
    1.4599    0.5279   -1.4314 O   0  0  0
   -1.2478    2.0294    1.3654 O   0  0  0
   -2.9758   -1.9505   -0.9162 C   0  0  0
   -2.5045    2.3445   -1.5017 C   0  0  0
    0.9415   -2.7831    1.1885 C   0  0  0
    4.0546    0.0270   -0.5334 Cl  0  0  0
   -1.7007    2.3458    2.6833 C   0  0  0
  1  2  1
  1  3  2
  1  4  1
  2  5  1
  2  6  1
  3  7  1
  3  8  1
  4  9  2
  4 10  1
  5 11  1
  5 12  2
  6 13  1
  7 14  2
  8 15  1
 10 16  1
 11 17  1
 13 18  1
  9 14  1
M  END
> <Name>
Molecule9158

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3276

> <KregionPAH_Count>
0

> <Molecular_Weight>
269.7671

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9159
  MOLSOFT 08121118113D

 10 10  0  0  0  0  0  0  0  0999 V2000
   -0.6590    0.0001   -0.0012 C   0  0  0
   -2.0557    0.0000   -0.0007 N   0  0  0
    0.0370    1.2020    0.0004 C   0  0  0
    0.0372   -1.2022    0.0025 C   0  0  0
   -2.7882   -1.2687   -0.0024 C   0  0  0
   -2.7883    1.2688    0.0015 C   0  0  0
    1.4182    1.1984    0.0004 C   0  0  0
    1.4181   -1.1986    0.0025 C   0  0  0
    2.1080    0.0001   -0.0012 C   0  0  0
    3.6150    0.0001   -0.0018 C   0  0  0
  1  2  1
  1  3  2
  1  4  1
  2  5  1
  2  6  1
  3  7  1
  4  8  2
  7  9  2
  9 10  1
  8  9  1
M  END
> <Name>
Molecule9159

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3311

> <KregionPAH_Count>
0

> <Molecular_Weight>
135.20622

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9160
  MOLSOFT 08121118113D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.8280    0.9424    0.1043 O   0  0  0
   -3.6928   -0.0796   -0.0420 C   0  0  0
   -1.4893    0.7086    0.0808 C   0  0  0
   -5.0160    0.1312    0.1039 N   0  0  0
   -3.2801   -1.1917   -0.3054 O   0  0  0
   -0.6014    1.7378    0.3613 C   0  0  0
   -1.0130   -0.5609   -0.2183 C   0  0  0
   -5.9567   -0.9805   -0.0553 C   0  0  0
    0.7577    1.5034    0.3386 C   0  0  0
    0.3445   -0.8013   -0.2425 C   0  0  0
    1.2389    0.2316    0.0336 C   0  0  0
    2.7002   -0.0237    0.0079 C   0  0  0
    3.2109   -1.2156    0.5177 C   0  0  0
    3.5667    0.9254   -0.5315 C   0  0  0
    4.5712   -1.4481    0.4907 C   0  0  0
    4.9249    0.6825   -0.5533 C   0  0  0
    5.4269   -0.5005   -0.0410 C   0  0  0
  1  2  1
  1  3  1
  2  4  1
  2  5  2
  3  6  2
  3  7  1
  4  8  1
  6  9  1
  7 10  2
  9 11  2
 11 12  1
 12 13  2
 12 14  1
 13 15  1
 14 16  2
 15 17  2
 10 11  1
 16 17  1
M  END
> <Name>
Molecule9160

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3312

> <KregionPAH_Count>
0

> <Molecular_Weight>
227.25852

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9161
  MOLSOFT 08121118113D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -0.7417    0.6290   -0.0030 C   0  0  0
   -0.9560   -0.7737   -0.0006 C   0  0  0
    0.5606    1.1398   -0.0028 C   0  0  0
   -1.8524    1.4972    0.0002 C   0  0  0
    0.1401   -1.6627    0.0011 C   0  0  0
   -2.2702   -1.2652   -0.0004 C   0  0  0
    1.6488    0.2542   -0.0002 C   0  0  0
   -3.1119    0.9814    0.0057 C   0  0  0
    1.4064   -1.1878    0.0004 C   0  0  0
   -3.3204   -0.3959   -0.0025 C   0  0  0
    2.8982    0.7253   -0.0004 N   0  0  0
    3.8402   -0.0468    0.0019 O   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  2
  4  8  2
  5  9  2
  6 10  2
  7 11  1
 11 12  2
  7  9  1
  8 10  1
M  END
> <Name>
Molecule9161

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3321

> <KregionPAH_Count>
0

> <Molecular_Weight>
157.16868

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
1

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9162
  MOLSOFT 08121118113D

 16 19  0  0  0  0  0  0  0  0999 V2000
    0.6524    0.0150   -0.0021 C   0  0  0
   -0.6524    0.0150   -0.0016 C   0  0  0
    1.3952    1.2894   -0.0006 C   0  0  0
    1.4023   -1.2539    0.0021 C   0  0  0
   -1.3952    1.2894    0.0004 C   0  0  0
   -1.4023   -1.2539   -0.0025 C   0  0  0
    0.7392    2.4253    0.0015 C   0  0  0
    2.8671    1.2220   -0.0012 C   0  0  0
    0.6598   -2.5256    0.0072 C   0  0  0
    2.7142   -1.2190    0.0016 C   0  0  0
   -0.7392    2.4253    0.0016 C   0  0  0
   -2.8670    1.2220    0.0015 C   0  0  0
   -0.6598   -2.5256   -0.0042 C   0  0  0
   -2.7143   -1.2189   -0.0014 C   0  0  0
    3.4589    0.0467   -0.0029 C   0  0  0
   -3.4589    0.0467    0.0007 C   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  2
  3  8  1
  4  9  1
  4 10  2
  5 11  2
  5 12  1
  6 13  1
  6 14  2
  8 15  2
 12 16  2
  7 11  1
  9 13  2
 10 15  1
 14 16  1
M  END
> <Name>
Molecule9162

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3334

> <KregionPAH_Count>
2

> <Molecular_Weight>
202.2506

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9163
  MOLSOFT 08121118113D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2246   -0.0678   -0.6815 C   0  0  0
    1.3109   -1.0670    0.2702 C   0  0  0
   -0.0028    0.0399   -1.5492 C   0  0  0
    2.2597    0.8365   -0.8352 C   0  0  0
    2.4345   -1.1687    1.0671 C   0  0  0
    0.1777   -2.0460    0.4386 C   0  0  0
   -1.2302    0.1056   -0.6772 C   0  0  0
    3.3835    0.7439   -0.0383 C   0  0  0
    2.1612    1.9239   -1.8739 C   0  0  0
    3.4783   -0.2657    0.9116 C   0  0  0
    0.3785   -3.2271   -0.5130 C   0  0  0
   -1.3221    1.0662    0.3135 C   0  0  0
   -2.2642   -0.7911   -0.8731 C   0  0  0
    4.6157   -0.3653    1.7160 N   0  0  0
   -2.4453    1.1291    1.1143 C   0  0  0
   -0.1950    2.0451    0.5197 C   0  0  0
   -3.3906   -0.7338   -0.0757 C   0  0  0
   -2.1625   -1.8319   -1.9583 C   0  0  0
   -3.4837    0.2261    0.9239 C   0  0  0
   -0.3066    3.1748   -0.5061 C   0  0  0
   -4.6210    0.2866    1.7323 N   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  1
  4  8  2
  4  9  1
  5 10  2
  6 11  1
  7 12  1
  7 13  2
 10 14  1
 12 15  2
 12 16  1
 13 17  1
 13 18  1
 15 19  1
 16 20  1
 19 21  1
  8 10  1
 17 19  2
M  END
> <Name>
Molecule9163

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3420

> <KregionPAH_Count>
0

> <Molecular_Weight>
282.42314

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9164
  MOLSOFT 08121118113D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.2305    0.1400   -0.0011 C   0  0  0
    0.0000    1.0101    0.0005 C   0  0  0
    2.5992    0.7705   -0.0008 C   0  0  0
    1.1196   -1.0625    0.0023 O   0  0  0
   -1.2305    0.1400   -0.0002 C   0  0  0
   -2.5992    0.7705    0.0011 C   0  0  0
   -1.1196   -1.0625   -0.0019 O   0  0  0
  1  2  1
  1  3  1
  1  4  2
  2  5  1
  5  6  1
  5  7  2
M  END
> <Name>
Molecule9164

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3422

> <KregionPAH_Count>
0

> <Molecular_Weight>
100.11581

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9165
  MOLSOFT 08121118113D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -1.9513   -1.8599    0.0017 N   0  0  0
   -1.2166   -0.6840    0.0026 C   0  0  0
    0.1876   -0.7142    0.0010 C   0  0  0
   -1.8249    0.4979   -0.0006 N   0  3  0
    0.8778    0.5102    0.0014 C   0  0  0
    1.1194   -1.6977   -0.0011 N   0  0  0
   -3.0420    0.5442   -0.0035 O   0  0  0
   -1.1331    1.6230   -0.0003 C   0  5  0
    2.2134    0.1912   -0.0004 N   0  0  0
    0.1841    1.6427    0.0030 N   0  0  0
    2.3084   -1.1686   -0.0019 C   0  0  0
    3.3310    1.1384   -0.0011 C   0  0  0
  1  2  2  3
  2  3  1
  2  4  1
  3  5  2
  3  6  1
  4  7  2
  4  8  1
  5  9  1
  5 10  1
  6 11  2
  9 12  1
  8 10  1
  9 11  1
M  CHG  2   4   1   8  -1
M  END
> <Name>
Molecule9165

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3423

> <KregionPAH_Count>
0

> <Molecular_Weight>
165.15267

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9166
  MOLSOFT 08121118113D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.4250   -0.4099   -0.3392 N   0  0  0
   -3.5705   -1.3148   -0.4991 C   0  0  0
   -2.6189    0.2990    0.9322 C   0  0  0
   -1.2372   -1.2580   -0.1727 C   0  0  0
   -4.8453   -0.5132   -0.5378 C   0  0  0
   -3.9023    1.0860    0.8806 C   0  0  0
    0.0000   -0.3746    0.0001 C   0  0  0
   -4.9416    0.6415    0.1485 N   0  0  0
   -5.7879   -0.9088   -1.1894 O   0  0  0
   -3.9999    2.1235    1.5001 O   0  0  0
    1.2372   -1.2579    0.1735 C   0  0  0
    2.4250   -0.4097    0.3394 N   0  0  0
    3.5705   -1.3144    0.5000 C   0  0  0
    2.6189    0.2984   -0.9324 C   0  0  0
    4.8453   -0.5129    0.5381 C   0  0  0
    3.9023    1.0855   -0.8813 C   0  0  0
    4.9416    0.6414   -0.1489 N   0  0  0
    5.7879   -0.9081    1.1900 O   0  0  0
    3.9999    2.1225   -1.5014 O   0  0  0
  1  2  1
  1  3  1
  1  4  1
  2  5  1
  3  6  1
  4  7  1
  5  8  1
  5  9  2
  6 10  2
  7 11  1
 11 12  1
 12 13  1
 12 14  1
 13 15  1
 14 16  1
 15 17  1
 15 18  2
 16 19  2
  6  8  1
 16 17  1
M  END
> <Name>
Molecule9166

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3428

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.26914

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9167
  MOLSOFT 08121118113D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0016   -0.3481   -0.1760 P   0  0  0
   -1.3134   -0.5856    0.7220 O   0  0  0
    0.0070    1.1634   -0.7304 O   0  0  0
    1.3157   -0.5955    0.7208 O   0  0  0
   -0.0025   -1.2918   -1.3161 O   0  0  0
   -2.4265   -0.6098   -0.1738 C   0  0  0
   -0.0131    2.0223    0.4114 C   0  0  0
    2.4314   -0.5937   -0.1721 C   0  0  0
   -3.7152   -0.8333    0.6199 C   0  0  0
   -0.0091    3.4817   -0.0480 C   0  0  0
    3.7193   -0.8252    0.6206 C   0  0  0
  1  2  1
  1  3  1
  1  4  1
  1  5  2
  2  6  1
  3  7  1
  4  8  1
  6  9  1
  7 10  1
  8 11  1
M  END
> <Name>
Molecule9167

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3539

> <KregionPAH_Count>
0

> <Molecular_Weight>
182.15466

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9168
  MOLSOFT 08121118113D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.1794    0.7080   -0.0020 C   0  0  0
   -2.3681   -0.6917   -0.0012 C   0  0  0
   -0.9351    1.2123   -0.0019 N   0  3  0
   -3.3007    1.5540    0.0029 C   0  0  0
   -1.2774   -1.5194   -0.0008 N   0  3  0
   -3.6624   -1.2107   -0.0014 C   0  0  0
    0.1177    0.3956   -0.0010 C   0  0  0
   -0.7684    2.4188   -0.0029 O   0  5  0
   -4.5525    1.0153    0.0084 C   0  0  0
   -0.0522   -0.9888   -0.0011 C   0  0  0
   -1.4473   -2.9251    0.0004 O   0  5  0
   -4.7338   -0.3642   -0.0022 C   0  0  0
    1.4780    0.9619   -0.0008 C   0  0  0
    2.5094    0.1734    0.0000 N   0  0  0
    3.8028    0.7118    0.0002 N   0  0  0
    4.8735   -0.1068    0.0011 C   0  0  0
    6.2648    0.4724    0.0012 C   0  0  0
    4.7173   -1.3097    0.0017 O   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  2
  3  8  1
  4  9  2
  5 10  2
  5 11  1
  6 12  2
  7 13  1
 13 14  2
 14 15  1
 15 16  1
 16 17  1
 16 18  2
  7 10  1
  9 12  1
M  CHG  4   3   1   5   1   8  -1  11  -1
M  END
> <Name>
Molecule9168

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3564

> <KregionPAH_Count>
0

> <Molecular_Weight>
246.22209

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9169
  MOLSOFT 08121118113D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -0.8811    0.5600   -0.0047 C   0  0  0
   -0.7643   -0.9023   -0.0021 C   0  0  0
    0.2644    1.3553   -0.0044 C   0  0  0
   -2.1668    1.1384   -0.0015 C   0  0  0
    0.4921   -1.5048    0.0006 C   0  0  0
   -1.9433   -1.6794   -0.0019 C   0  0  0
    1.5205    0.7521   -0.0017 C   0  0  0
   -3.2672    0.3316    0.0039 C   0  0  0
    1.6369   -0.7099    0.0008 C   0  0  0
   -3.1522   -1.0651   -0.0041 C   0  0  0
    2.7008    1.5265   -0.0010 C   0  0  0
   -4.5369    0.9108    0.0070 N   0  0  0
    2.9248   -1.2875    0.0031 C   0  0  0
    3.9084    0.9067    0.0021 C   0  0  0
    4.0192   -0.4843    0.0029 C   0  0  0
  1  2  1
  1  3  1
  1  4  2
  2  5  1
  2  6  2
  3  7  2
  4  8  1
  5  9  2
  6 10  1
  7 11  1
  8 12  1
  9 13  1
 11 14  2
 13 15  2
  7  9  1
  8 10  2
 14 15  1
M  END
> <Name>
Molecule9169

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3590

> <KregionPAH_Count>
0

> <Molecular_Weight>
193.24384

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9170
  MOLSOFT 08121118113D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.3814   -0.1636   -0.1830 N   0  0  0
    0.5455   -1.2555   -0.6959 C   0  0  0
    0.8158    1.0878   -0.7012 C   0  0  0
    2.7042   -0.3176   -0.8031 C   0  0  0
   -0.8214   -1.1177   -0.1795 N   0  0  0
   -0.5463    1.2671   -0.1849 N   0  0  0
    3.7807   -0.3123    0.2841 C   0  0  0
   -1.3487    0.1502   -0.6977 C   0  0  0
   -1.6156   -2.1886   -0.7962 C   0  0  0
   -1.0761    2.4880   -0.8068 C   0  0  0
    3.6596   -1.4928    1.0801 O   0  0  0
   -2.1787   -3.0998    0.2964 C   0  0  0
   -1.6159    3.4206    0.2794 C   0  0  0
   -3.1493   -2.3824    1.0614 O   0  0  0
   -0.5306    3.9081    1.0710 O   0  0  0
  1  2  1
  1  3  1
  1  4  1
  2  5  1
  3  6  1
  4  7  1
  5  8  1
  5  9  1
  6 10  1
  7 11  1
  9 12  1
 10 13  1
 12 14  1
 13 15  1
  6  8  1
M  END
> <Name>
Molecule9170

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3606

> <KregionPAH_Count>
0

> <Molecular_Weight>
219.28134

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9171
  MOLSOFT 08121118113D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.7329   -0.2807    0.0008 C   0  0  0
   -0.7329   -0.2807    0.0006 C   0  0  0
    1.4115    0.9588    0.0003 C   0  0  0
    1.4642   -1.4700   -0.0042 C   0  0  0
   -1.4115    0.9588   -0.0002 C   0  0  0
   -1.4642   -1.4700    0.0017 C   0  0  0
    2.8136    0.9704    0.0005 C   0  0  0
    0.6741    2.1657   -0.0009 C   0  0  0
    2.8292   -1.4252   -0.0043 C   0  0  0
   -2.8136    0.9704   -0.0004 C   0  0  0
   -0.6741    2.1657   -0.0002 C   0  0  0
   -2.8292   -1.4252    0.0019 C   0  0  0
    3.5004   -0.2081    0.0012 C   0  0  0
   -3.5004   -0.2081    0.0002 C   0  0  0
    4.9805   -0.1906    0.0009 N   0  3  0
   -4.9805   -0.1906    0.0000 N   0  3  0
    5.6019   -1.2381    0.0016 O   0  0  0
    5.5769    0.8714    0.0001 O   0  5  0
   -5.6019   -1.2381    0.0005 O   0  0  0
   -5.5769    0.8714   -0.0007 O   0  5  0
  1  2  1
  1  3  2
  1  4  1
  2  5  2
  2  6  1
  3  7  1
  3  8  1
  4  9  2
  5 10  1
  5 11  1
  6 12  2
  7 13  2
 10 14  2
 13 15  1
 14 16  1
 15 17  2
 15 18  1
 16 19  2
 16 20  1
  8 11  2
  9 13  1
 12 14  1
M  CHG  4  15   1  16   1  18  -1  20  -1
M  END
> <Name>
Molecule9171

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3624

> <KregionPAH_Count>
1

> <Molecular_Weight>
268.22432

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule9172
  MOLSOFT 08121118113D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.5132   -0.0865   -0.0151 N   0  0  0
    0.1138   -0.1064   -0.0334 C   0  0  0
    2.3213    0.0872    1.1165 N   0  0  0
    2.3553   -0.2429   -1.1242 N   0  0  0
   -0.6009    1.0873   -0.1133 C   0  0  0
   -0.5652   -1.3144    0.0222 C   0  0  0
    3.6580    0.0432    0.7031 C   0  0  0
    3.6789   -0.1600   -0.6762 C   0  0  0
   -1.9851    1.0617   -0.1310 C   0  0  0
    0.0598    2.2747   -0.1733 O   0  0  0
   -1.9476   -1.3313    0.0040 C   0  0  0
    4.8504    0.1588    1.4013 C   0  0  0
    4.8920   -0.2459   -1.3423 C   0  0  0
   -2.6557   -0.1466   -0.0699 C   0  0  0
   -2.7614    2.3505   -0.2173 C   0  0  0
   -2.6841   -2.6447    0.0645 C   0  0  0
    6.0557    0.0757    0.7287 C   0  0  0
    6.0764   -0.1267   -0.6388 C   0  0  0
   -2.3421    3.2760    0.9266 C   0  0  0
   -2.4719    3.0314   -1.5565 C   0  0  0
   -4.2582    2.0525   -0.1097 C   0  0  0
   -1.6750   -3.7922    0.1402 C   0  0  0
   -3.5797   -2.6705    1.3047 C   0  0  0
   -3.5453   -2.8047   -1.1899 C   0  0  0
   -3.1302    4.5844    0.8389 C   0  0  0
   -2.4227   -5.1257    0.2016 C   0  0  0
  1  2  1
  1  3  1
  1  4  1
  2  5  1
  2  6  2
  3  7  1
  4  8  1
  5  9  2
  5 10  1
  6 11  1
  7 12  1
  8 13  1
  9 14  1
  9 15  1
 11 16  1
 12 17  2
 13 18  2
 15 19  1
 15 20  1
 15 21  1
 16 22  1
 16 23  1
 16 24  1
 19 25  1
 22 26  1
  7  8  2
 11 14  2
 17 18  1
M  END
> <Name>
Molecule9172

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3627

> <KregionPAH_Count>
0

> <Molecular_Weight>
353.50103

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9173
  MOLSOFT 08121118113D

 11 13  0  0  0  0  0  0  0  0999 V2000
   -3.0959    0.0000    0.8464 O   0  0  0
   -2.0889    0.0000   -0.1675 C   0  0  0
   -1.1686    1.2209    0.0228 C   0  0  0
   -1.1686   -1.2209    0.0228 C   0  0  0
    0.2265    0.7724   -0.4206 C   0  0  1
    0.2265   -0.7724   -0.4206 C   0  0  2
    0.4023    0.0000   -1.6025 O   0  0  0
    1.4042    1.4562    0.2257 C   0  0  0
    1.4042   -1.4562    0.2258 C   0  0  0
    2.3767    0.7311    0.7594 C   0  0  0
    2.3767   -0.7311    0.7595 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  5  3  1
  6  4  1
  5  7  1
  5  8  1
  6  9  1
  8 10  2
  9 11  2
  5  6  1
  6  7  1
 10 11  1
M  END
> <Name>
Molecule9173

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3653

> <KregionPAH_Count>
0

> <Molecular_Weight>
150.1745

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9174
  MOLSOFT 08121118113D

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.7328   -0.3823   -0.0015 C   0  0  0
   -0.7328   -0.3823   -0.0010 C   0  0  0
    1.4115    0.8574   -0.0006 C   0  0  0
    1.4641   -1.5716    0.0030 C   0  0  0
   -1.4115    0.8574    0.0003 C   0  0  0
   -1.4642   -1.5716   -0.0014 C   0  0  0
    0.6742    2.0640    0.0012 C   0  0  0
    2.8136    0.8689   -0.0010 C   0  0  0
    2.8292   -1.5267    0.0023 C   0  0  0
   -0.6742    2.0640    0.0007 C   0  0  0
   -2.8136    0.8689    0.0008 C   0  0  0
   -2.8292   -1.5267   -0.0005 C   0  0  0
    3.5003   -0.3096   -0.0023 C   0  0  0
   -3.5003   -0.3096   -0.0001 C   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  2
  3  8  1
  4  9  2
  5 10  2
  5 11  1
  6 12  2
  8 13  2
 11 14  2
  7 10  1
  9 13  1
 12 14  1
M  END
> <Name>
Molecule9174

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
1

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3686

> <KregionPAH_Count>
1

> <Molecular_Weight>
178.2292

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9175
  MOLSOFT 08121118113D

 41 44  0  0  0  0  0  0  0  0999 V2000
    4.1181    0.3184    0.5177 N   0  0  0
    2.7947    0.5122    0.3516 C   0  0  0
    4.9223    0.2496   -0.5587 C   0  0  0
    4.6358    0.1982    1.7870 C   0  0  0
    1.8894   -0.6474    0.2182 C   0  0  0
    2.3463    1.6406    0.3116 O   0  0  0
    6.2471    0.0564   -0.4220 N   0  0  0
    4.4453    0.3633   -1.6709 O   0  0  0
    5.9606    0.0043    1.9507 C   0  0  0
    0.5100   -0.4543    0.1644 C   0  0  0
    2.4142   -1.9402    0.1398 C   0  0  0
    6.7938   -0.0722    0.8037 C   0  0  0
    7.0997   -0.0149   -1.6112 C   0  0  0
    6.4873   -0.1152    3.1890 F   0  0  0
   -0.3366   -1.5539    0.0385 C   0  0  0
    1.5694   -3.0254    0.0151 C   0  0  0
    7.9924   -0.2474    0.9261 O   0  0  0
    7.2336    1.2890   -2.1802 O   0  0  0
   -1.7997   -1.3590   -0.0198 C   0  0  0
    0.2019   -2.8418   -0.0329 C   0  0  0
    8.3240    1.9228   -1.5085 C   0  0  0
   -2.6171   -2.4237   -0.1415 O   0  0  0
   -2.2661   -0.2391    0.0421 O   0  0  0
    8.5220    3.3308   -2.0735 C   0  0  0
   -3.9596   -2.2448   -0.1950 C   0  0  0
   -4.8058   -3.3565   -0.3218 C   0  0  0
   -4.4624   -1.0248   -0.1219 N   0  0  0
   -6.1916   -3.1511   -0.3749 C   0  0  0
   -4.2629   -4.6795   -0.3961 C   0  0  0
   -5.7664   -0.8052   -0.1697 C   0  0  0
   -6.6670   -1.8573   -0.2999 C   0  0  0
   -3.8322   -5.7290   -0.4552 N   0  0  0
   -6.2323    0.4658   -0.0906 O   0  0  0
   -5.3691    1.4933    0.0357 C   0  0  0
   -5.8766    2.8778    0.1219 C   0  0  0
   -4.1739    1.2807    0.0786 O   0  0  0
   -4.9850    3.9448    0.2527 C   0  0  0
   -7.2494    3.1262    0.0671 C   0  0  0
   -5.4656    5.2350    0.3322 C   0  0  0
   -7.7165    4.4218    0.1476 C   0  0  0
   -6.8279    5.4737    0.2825 C   0  0  0
  1  2  1
  1  3  1
  1  4  1
  2  5  1
  2  6  2
  3  7  1
  3  8  2
  4  9  2
  5 10  1
  5 11  2
  7 12  1
  7 13  1
  9 14  1
 10 15  2
 11 16  1
 12 17  2
 13 18  1
 15 19  1
 15 20  1
 18 21  1
 19 22  1
 19 23  2
 21 24  1
 22 25  1
 25 26  2
 25 27  1
 26 28  1
 26 29  1
 27 30  2
 28 31  2
 29 32  3
 30 33  1
 33 34  1
 34 35  1
 34 36  2
 35 37  1
 35 38  2
 37 39  2
 38 40  1
 39 41  1
  9 12  1
 16 20  2
 30 31  1
 40 41  2
M  END
> <Name>
Molecule9175

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3705

> <KregionPAH_Count>
0

> <Molecular_Weight>
558.47086

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9176
  MOLSOFT 08121118113D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.5884    0.6560   -0.0022 C   0  0  0
   -2.6837   -0.7531   -0.0015 C   0  0  0
   -1.3804    1.2419   -0.0024 N   0  3  0
   -3.7635    1.4256    0.0032 C   0  0  0
   -1.5404   -1.5064   -0.0015 N   0  3  0
   -3.9406   -1.3570   -0.0003 C   0  0  0
   -0.2757    0.4970   -0.0015 C   0  0  0
   -1.2942    2.4568   -0.0030 O   0  5  0
   -4.9767    0.8049    0.0090 C   0  0  0
   -0.3532   -0.8956   -0.0021 C   0  0  0
   -1.6165   -2.9204   -0.0012 O   0  5  0
   -5.0659   -0.5835    0.0001 C   0  0  0
    1.0441    1.1526   -0.0012 C   0  0  0
    2.1254    0.4345   -0.0003 N   0  0  0
    3.3801    1.0578    0.0000 N   0  0  0
    4.5029    0.3122    0.0009 C   0  0  0
    4.4186   -1.0320    0.0016 O   0  0  0
    5.5912    0.8528    0.0011 O   0  0  0
    5.6282   -1.8352    0.0026 C   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  2
  3  8  1
  4  9  2
  5 10  2
  5 11  1
  6 12  2
  7 13  1
 13 14  2
 14 15  1
 15 16  1
 16 17  1
 16 18  2
 17 19  1
  7 10  1
  9 12  1
M  CHG  4   3   1   5   1   8  -1  11  -1
M  END
> <Name>
Molecule9176

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3751

> <KregionPAH_Count>
0

> <Molecular_Weight>
262.22149

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9177
  MOLSOFT 08121118113D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.7102   -0.5304    0.0016 C   0  0  0
   -0.7102   -0.5304    0.0015 C   0  0  0
    1.3642    0.7153    0.0003 C   0  0  0
    1.4005   -1.7494   -0.0027 C   0  0  0
   -1.3643    0.7153    0.0000 C   0  0  0
   -1.4005   -1.7495    0.0032 C   0  0  0
    0.6404    1.8136   -0.0010 N   0  0  0
    3.0981    0.8014    0.0010 Cl  0  0  0
    0.6968   -2.9165   -0.0070 C   0  0  0
   -0.6404    1.8136   -0.0011 N   0  0  0
   -3.0981    0.8014   -0.0008 Cl  0  0  0
   -0.6967   -2.9166    0.0049 C   0  0  0
  1  2  1
  1  3  2
  1  4  1
  2  5  2
  2  6  1
  3  7  1
  3  8  1
  4  9  2
  5 10  1
  5 11  1
  6 12  2
  7 10  2
  9 12  1
M  END
> <Name>
Molecule9177

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3778

> <KregionPAH_Count>
0

> <Molecular_Weight>
199.03676

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9178
  MOLSOFT 08121118113D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.4467    0.1124   -0.0388 C   0  0  0
   -0.0329   -1.2781   -0.0194 C   0  0  0
    1.8936    0.3335    0.0893 C   0  0  0
   -0.4726    1.1359   -0.1817 C   0  0  0
   -1.3906   -1.5544    0.0860 C   0  0  0
    0.9347   -2.3626   -0.1740 C   0  0  0
    2.7711   -0.7472   -0.1657 C   0  0  0
    2.4559    1.5248    0.5444 C   0  0  0
   -1.8462    0.8717   -0.0823 C   0  0  0
   -0.0417    2.5356   -0.5464 C   0  0  0
   -2.3160   -0.5074    0.0845 C   0  0  0
   -1.8664   -2.9807    0.2057 C   0  0  0
    2.2478   -2.1004   -0.3154 C   0  0  0
    4.1542   -0.5298   -0.2132 C   0  0  0
    3.8177    1.7239    0.4875 C   0  0  0
   -2.8025    1.9031   -0.1560 C   0  0  0
   -3.6983   -0.7398    0.2223 C   0  0  0
    4.6635    0.7002    0.0824 C   0  0  0
   -4.1260    1.6087   -0.0381 C   0  0  0
   -4.5684    0.3036    0.1542 C   0  0  0
  1  2  1
  1  3  1
  1  4  2
  2  5  2
  2  6  1
  3  7  2
  3  8  1
  4  9  1
  4 10  1
  5 11  1
  5 12  1
  6 13  2
  7 14  1
  8 15  2
  9 16  1
 11 17  1
 14 18  2
 16 19  2
 17 20  2
  7 13  1
  9 11  2
 15 18  1
 19 20  1
M  END
> <Name>
Molecule9178

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3793

> <KregionPAH_Count>
0

> <Molecular_Weight>
256.34104

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9179
  MOLSOFT 08121118113D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.3635   -0.3901    0.0961 C   0  0  0
    0.9520    0.8829   -0.0180 C   0  0  0
    1.1542   -1.5155    0.1976 N   0  0  0
   -1.0219   -0.4991    0.0993 C   0  0  0
    2.4210    0.9825   -0.0257 C   0  0  0
    0.1517    2.0231   -0.1218 C   0  0  0
    2.4927   -1.4638    0.1936 C   0  0  0
    0.5028   -2.8224    0.3153 C   0  0  0
   -1.8029    0.6404   -0.0092 C   0  0  0
    3.1818   -0.2730    0.0879 C   0  0  0
    2.9838    2.0593   -0.1226 O   0  0  0
   -1.2089    1.9009   -0.1125 C   0  0  0
    0.2889   -3.4131   -1.0798 C   0  0  0
   -3.1912    0.5292   -0.0058 N   0  0  0
    4.6511   -0.2582    0.0877 C   0  0  0
   -1.9837    3.0031   -0.2128 F   0  0  0
   -3.5576   -0.1409    1.2480 C   0  0  0
   -3.5437   -0.3868   -1.0975 C   0  0  0
    5.3134    0.9113   -0.0172 O   0  0  0
    5.2695   -1.3006    0.1820 O   0  0  0
   -5.0631   -0.4084    1.2671 C   0  0  0
   -5.0492   -0.6543   -1.0784 C   0  0  0
   -5.4156   -1.3244    0.1754 N   0  0  0
  1  2  1
  1  3  1
  1  4  2
  2  5  1
  2  6  2
  3  7  1
  3  8  1
  4  9  1
  5 10  1
  5 11  2
  6 12  1
  8 13  1
  9 14  1
 10 15  1
 12 16  1
 14 17  1
 14 18  1
 15 19  1
 15 20  2
 17 21  1
 18 22  1
 21 23  1
  7 10  2
  9 12  2
 22 23  1
M  END
> <Name>
Molecule9179

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3794

> <KregionPAH_Count>
0

> <Molecular_Weight>
319.33082

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9180
  MOLSOFT 08121118113D

 31 34  0  0  1  0  0  0  0  0999 V2000
   -0.7708    1.2583   -0.1674 C   0  0  2
   -1.7127    0.1476    0.3529 C   0  0  2
    0.6292    1.1774    0.3776 C   0  0  1
   -1.5987    2.4884    0.0699 C   0  0  0
   -0.6768    1.1145   -1.6034 O   0  0  0
   -1.1486   -1.2021   -0.0205 C   0  0  1
   -2.9408    0.6261   -0.4718 C   0  0  2
   -2.0767    0.2146    1.8352 C   0  0  0
    1.1423   -0.2243    0.0504 C   0  0  2
    1.5184    2.2180   -0.3339 C   0  0  0
    0.6569    1.5140    1.8656 C   0  0  0
   -2.8883    2.1259   -0.1443 C   0  0  0
    0.2463   -1.3068    0.6431 C   0  0  0
   -1.9953   -2.2603    0.4999 O   0  0  0
   -4.1888    0.0390    0.1362 C   0  0  0
    2.6183   -0.4568    0.3227 C   0  0  2
    2.9708    2.0060    0.1267 C   0  0  0
   -4.0440    3.0123   -0.0538 C   0  0  0
   -2.0802   -3.4322   -0.1490 C   0  0  0
   -4.8995   -0.6819   -0.5221 O   0  0  0
    3.4113    0.6329   -0.3880 C   0  0  1
    3.0352   -1.8093   -0.2979 C   0  0  0
    2.9129   -0.5387    1.8154 C   0  0  0
   -5.1578    2.5804   -0.2661 O   0  0  0
   -2.9591   -4.5307    0.3912 C   0  0  0
   -1.4520   -3.6064   -1.1663 O   0  0  0
    4.9135    0.4701   -0.3899 C   0  0  0
    4.5257   -1.9964    0.0139 C   0  0  0
    5.3391   -0.9531   -0.7416 C   0  0  0
    5.4859    1.3985   -1.4893 C   0  0  0
    5.5500    0.9012    0.9316 C   0  0  0
  1  2  1
  1  3  1
  1  4  1
  1  5  1
  2  6  1
  2  7  1
  2  8  1
  3  9  1
  3 10  1
  3 11  1
  4 12  2
  6 13  1
  6 14  1
  7 15  1
  9 16  1
 10 17  1
 12 18  1
 14 19  1
 15 20  2
 16 21  1
 16 22  1
 16 23  1
 18 24  2
 19 25  1
 19 26  2
 21 27  1
 22 28  1
 27 29  1
 27 30  1
 27 31  1
  7 12  1
  9 13  1
 21 17  1
 28 29  1
M  END
> <Name>
Molecule9180

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3802

> <KregionPAH_Count>
0

> <Molecular_Weight>
430.57691

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
1

> <aldehyde_Count>
2

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
12

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9181
  MOLSOFT 08121118113D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -1.1934    0.0073   -0.6556 C   0  0  0
   -0.5268   -1.1974   -0.4827 C   0  0  0
   -0.5142    1.2054   -0.4817 C   0  0  0
   -2.5083    0.0143   -1.0003 O   0  0  0
    0.8128   -1.2022   -0.1375 C   0  0  0
   -1.4488   -2.8313   -0.7194 Br  0  0  0
    0.8249    1.1962   -0.1366 C   0  0  0
   -1.4197    2.8489   -0.7159 Br  0  0  0
   -3.2180    0.0143    0.1585 C   0  0  0
    1.4881   -0.0067    0.0354 C   0  0  0
    1.7216   -2.8436    0.0988 Br  0  0  0
    1.7508    2.8279    0.1004 Br  0  0  0
   -4.6054    0.0207    0.1238 C   0  0  0
   -2.5571    0.0022    1.3782 C   0  0  0
    3.3191   -0.0164    0.5078 Br  0  0  0
   -5.3244    0.0208    1.3031 C   0  0  0
   -3.2811    0.0024    2.5549 C   0  0  0
   -4.6631    0.0145    2.5176 C   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  2
  3  8  1
  4  9  1
  5 10  2
  5 11  1
  7 12  1
  9 13  1
  9 14  2
 10 15  1
 13 16  2
 14 17  1
 16 18  1
  7 10  1
 17 18  2
M  END
> <Name>
Molecule9181

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3808

> <KregionPAH_Count>
0

> <Molecular_Weight>
564.6875

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9182
  MOLSOFT 08121118113D

  7  7  0  0  0  0  0  0  0  0999 V2000
   -0.0279    0.6882    0.0014 C   0  0  0
   -1.0645   -0.3870    0.0000 C   0  0  0
    1.0038   -0.3791    0.0000 C   0  0  0
   -0.0286    1.9023   -0.0009 O   0  0  0
    0.0294   -1.3689   -0.0013 C   0  0  0
   -2.2796   -0.4309    0.0004 O   0  0  0
    2.3526   -0.3853    0.0004 O   0  0  0
  1  2  1
  1  3  1
  1  4  2
  2  5  1
  2  6  2
  3  7  1
  3  5  2
M  END
> <Name>
Molecule9182

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0
0

> <KaziusIndex>
3828
4323

> <KregionPAH_Count>
0

> <Molecular_Weight>
98.05688

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9183
  MOLSOFT 08121118113D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.5436   -1.3617   -0.7567 C   0  0  0
    0.8060   -1.4776    0.4148 C   0  0  0
    2.9190   -1.6219   -0.7464 N   0  0  0
    0.9154   -0.9934   -1.9392 C   0  0  0
   -0.5503   -1.2210    0.4046 C   0  0  0
    1.6015   -1.9525    1.9135 S   0  0  0
    3.3814   -2.9381   -0.8162 C   0  0  0
   -0.4423   -0.7424   -1.9505 C   0  0  0
   -1.1776   -0.8470   -0.7770 C   0  0  0
    1.6359   -3.3730    1.8990 O   0  0  0
    2.7346   -1.1036    2.0349 O   0  0  0
    0.6756   -1.5730    3.0603 O   0  0  0
    4.7269   -3.2152   -0.6100 C   0  0  0
    2.4955   -3.9741   -1.0864 C   0  0  0
   -2.5531   -0.5868   -0.7873 N   0  0  0
    5.1806   -4.5179   -0.6793 C   0  0  0
    2.9559   -5.2740   -1.1542 C   0  0  0
   -3.0234    0.6959   -0.4963 C   0  0  0
    4.2972   -5.5457   -0.9535 C   0  0  0
   -4.3884    0.9278   -0.3830 C   0  0  0
   -2.1268    1.7416   -0.3136 C   0  0  0
   -4.8500    2.1972   -0.0947 C   0  0  0
   -5.3471   -0.1842   -0.5717 N   0  3  0
   -2.5952    3.0081   -0.0255 C   0  0  0
   -3.9552    3.2365    0.0813 C   0  0  0
   -6.3654   -0.0076   -1.2162 O   0  0  0
   -5.1176   -1.2758   -0.0825 O   0  5  0
   -4.4537    4.5958    0.3898 N   0  3  0
   -3.6667    5.5124    0.5450 O   0  0  0
   -5.6508    4.7977    0.4883 O   0  5  0
  1  2  1
  1  3  1
  1  4  2
  2  5  2
  2  6  1
  3  7  1
  4  8  1
  5  9  1
  6 10  2
  6 11  2
  6 12  1
  7 13  2
  7 14  1
  9 15  1
 13 16  1
 14 17  2
 15 18  1
 16 19  2
 18 20  2
 18 21  1
 20 22  1
 20 23  1
 21 24  2
 22 25  2
 23 26  2
 23 27  1
 25 28  1
 28 29  2
 28 30  1
  8  9  2
 17 19  1
 24 25  1
M  CHG  4  23   1  27  -1  28   1  30  -1
M  END
> <Name>
Molecule9183

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
3843

> <KregionPAH_Count>
0

> <Molecular_Weight>
430.39136

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
2

> <triazene_Count>
0

$$$$
Molecule9184
  MOLSOFT 08121118113D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0819   -1.3720   -0.0994 P   0  0  0
   -1.1972   -2.3447   -0.0002 O   0  0  0
    0.1189   -0.4014    1.1846 O   0  0  0
    1.4266   -2.2563   -0.1427 O   0  0  0
   -0.0125   -0.5570   -1.3312 O   0  0  0
   -2.2872   -1.5465    0.1472 C   0  0  0
    0.0588    0.8727    0.7158 C   0  0  0
    2.4700   -1.3858   -0.1219 C   0  0  0
   -2.8966   -0.9901   -0.9677 C   0  0  0
   -2.7958   -1.2914    1.4127 C   0  0  0
   -1.1597    1.5335    0.6534 C   0  0  0
    1.2163    1.5169    0.3043 C   0  0  0
    3.0802   -1.0614    1.0808 C   0  0  0
    2.9304   -0.8245   -1.3044 C   0  0  0
   -4.0047   -0.1789   -0.8153 C   0  0  0
   -3.9037   -0.4798    1.5598 C   0  0  0
   -1.2181    2.8284    0.1765 C   0  0  0
    1.1526    2.8123   -0.1720 C   0  0  0
    4.1408   -0.1761    1.0992 C   0  0  0
    3.9910    0.0599   -1.2806 C   0  0  0
   -4.5057    0.0787    0.4472 C   0  0  0
   -4.6672    0.4260   -2.0261 C   0  0  0
   -0.0635    3.4664   -0.2386 C   0  0  0
   -2.5412    3.5465    0.1079 C   0  0  0
    4.5940    0.3862   -0.0796 C   0  0  0
    5.7510    1.3515   -0.0565 C   0  0  0
  1  2  1
  1  3  1
  1  4  1
  1  5  2
  2  6  1
  3  7  1
  4  8  1
  6  9  2
  6 10  1
  7 11  1
  7 12  2
  8 13  2
  8 14  1
  9 15  1
 10 16  2
 11 17  2
 12 18  1
 13 19  1
 14 20  2
 15 21  2
 15 22  1
 17 23  1
 17 24  1
 19 25  2
 25 26  1
 16 21  1
 18 23  2
 20 25  1
M  END
> <Name>
Molecule9184

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3914

> <KregionPAH_Count>
0

> <Molecular_Weight>
368.3628

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9185
  MOLSOFT 08121118113D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.4483   -0.5643    0.0497 C   0  0  0
   -0.7749   -0.0769    0.7826 C   0  0  0
    1.6555   -0.4843    0.6313 O   0  0  0
    0.3419   -1.0318   -1.0593 O   0  0  0
   -2.0108   -0.2806   -0.0961 C   0  0  0
    2.8341   -0.9540   -0.0749 C   0  0  0
   -3.2527    0.2143    0.6480 C   0  0  0
    4.0699   -0.7503    0.8038 C   0  0  0
   -4.4886    0.0106   -0.2306 C   0  0  0
    5.5424   -1.3370   -0.0784 S   0  0  0
   -5.7305    0.5055    0.5134 C   0  0  0
    5.5536   -2.7533   -0.1942 O   0  0  0
    5.8728   -0.4876   -1.1685 O   0  0  0
    6.6682   -1.0704    0.9105 O   0  0  0
   -6.9663    0.3017   -0.3652 C   0  0  0
   -8.2083    0.7966    0.3788 C   0  0  0
   -9.4441    0.5929   -0.4998 C   0  0  0
  -10.6860    1.0878    0.2442 C   0  0  0
  -11.9219    0.8841   -0.6344 C   0  0  0
  -13.1638    1.3790    0.1096 C   0  0  0
  1  2  1
  1  3  1
  1  4  2
  2  5  1
  3  6  1
  5  7  1
  6  8  1
  7  9  1
  8 10  1
  9 11  1
 10 12  2
 10 13  2
 10 14  1
 11 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
M  END
> <Name>
Molecule9185

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3918

> <KregionPAH_Count>
0

> <Molecular_Weight>
308.43411

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9186
  MOLSOFT 08121118113D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.4915   -1.6085    0.0220 S   0  0  0
    1.1785   -1.3904    1.2467 O   0  0  0
    1.0796   -1.5613   -1.2707 O   0  0  0
   -0.1363   -2.9899    0.1405 O   0  0  0
   -0.8215   -0.4338   -0.0061 C   0  0  0
   -0.5394    0.9364   -0.0133 C   0  0  0
   -2.1186   -0.8554   -0.0266 C   0  0  0
    0.8368    1.4324    0.0025 C   0  0  0
   -1.6034    1.8704   -0.0359 C   0  0  0
   -3.1670    0.0600   -0.0489 C   0  0  0
    1.8860    0.5692    0.0239 N   0  0  0
    1.0483    2.8135   -0.0054 C   0  0  0
   -2.9273    1.4011   -0.0511 C   0  0  0
   -1.3176    3.2480   -0.0432 C   0  0  0
   -4.8290   -0.5246   -0.0749 S   0  0  0
    3.0884    1.0185    0.1520 N   0  0  0
    2.3139    3.3019    0.0089 O   0  0  0
   -0.0337    3.6928   -0.0283 C   0  0  0
   -5.5741    0.4615   -0.7761 O   0  0  0
   -4.7493   -1.8992   -0.4258 O   0  0  0
   -5.3451   -0.4925    1.3566 O   0  0  0
    4.1506    0.1636    0.0606 C   0  0  0
    5.4565    0.6602    0.0940 C   0  0  0
    3.9364   -1.2124   -0.0610 C   0  0  0
    6.5236   -0.2087    0.0017 C   0  0  0
    5.0132   -2.0688   -0.1523 C   0  0  0
    6.3037   -1.5691   -0.1238 C   0  0  0
  1  2  2
  1  3  2
  1  4  1
  1  5  1
  5  6  2
  5  7  1
  6  8  1
  6  9  1
  7 10  2
  8 11  1
  8 12  2
  9 13  2
  9 14  1
 10 15  1
 11 16  2
 12 17  1
 12 18  1
 15 19  2
 15 20  2
 15 21  1
 16 22  1
 22 23  2
 22 24  1
 23 25  1
 24 26  2
 25 27  2
 10 13  1
 14 18  2
 26 27  1
M  END
> <Name>
Molecule9186

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
3993

> <KregionPAH_Count>
0

> <Molecular_Weight>
408.40567

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9187
  MOLSOFT 08121118113D

 44 48  0  0  0  0  0  0  0  0999 V2000
    2.1355   -2.3504   -0.6036 O   0  0  0
    2.8048   -1.1769   -0.4930 C   0  0  0
    4.2118   -1.1546   -0.5296 C   0  0  0
    2.1057    0.0229   -0.3474 C   0  0  0
    4.8925    0.0836   -0.4127 C   0  0  0
    4.9495   -2.3418   -0.6798 C   0  0  0
    0.7454    0.0140   -0.3160 N   0  0  0
    2.8012    1.2422   -0.2325 C   0  0  0
    4.1561    1.2757   -0.2620 C   0  0  0
    6.2945    0.1036   -0.4493 C   0  0  0
    6.3081   -2.2967   -0.7121 C   0  0  0
    0.1234   -0.8156    0.4515 N   0  0  0
    1.8982    2.7441   -0.0490 S   0  0  0
    6.9886   -1.0789   -0.5983 C   0  0  0
   -1.2409   -0.8245    0.4830 C   0  0  0
    2.7008    3.7527   -0.6473 O   0  0  0
    0.5590    2.4362   -0.4110 O   0  0  0
    1.8597    3.0733    1.4364 O   0  0  0
    8.3845   -1.0611   -0.6350 N   0  0  0
   -1.9157   -1.7245    1.3156 C   0  0  0
   -1.9653    0.0706   -0.3131 C   0  0  0
    9.0777   -0.4851    0.3671 C   0  0  0
   -3.2807   -1.7335    1.3473 C   0  0  0
   -3.3299    0.0617   -0.2816 C   0  0  0
    8.4960   -0.0837    1.3562 O   0  0  0
   10.5451   -0.3415    0.2634 C   0  0  0
   -4.0051   -0.8425    0.5470 C   0  0  0
   11.2660    0.2544    1.2994 C   0  0  0
   11.2169   -0.8067   -0.8686 C   0  0  0
   -5.3691   -0.8514    0.5786 N   0  0  0
   12.6357    0.3849    1.1964 C   0  0  0
   12.5864   -0.6700   -0.9588 C   0  0  0
   -6.0367   -0.0302   -0.1590 N   0  0  0
   13.2945   -0.0734    0.0697 C   0  0  0
   -7.4025   -0.0391   -0.1274 C   0  0  0
   -8.1293    0.8492   -0.9251 C   0  0  0
   -8.0803   -0.9407    0.6989 C   0  0  0
   -9.5079    0.8343   -0.8878 C   0  0  0
   -9.4588   -0.9437    0.7254 C   0  0  0
  -10.1716   -0.0571   -0.0632 C   0  0  0
  -11.9331   -0.0681   -0.0219 S   0  0  0
  -12.2859   -0.4850    1.2899 O   0  0  0
  -12.3413    1.1462   -0.6368 O   0  0  0
  -12.4030   -1.1796   -0.9494 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  3  5  1
  3  6  1
  4  7  1
  4  8  2
  5  9  2
  5 10  1
  6 11  2
  7 12  2
  8 13  1
 10 14  2
 12 15  1
 13 16  2
 13 17  2
 13 18  1
 14 19  1
 15 20  2
 15 21  1
 19 22  1
 20 23  1
 21 24  2
 22 25  2
 22 26  1
 23 27  2
 26 28  2
 26 29  1
 27 30  1
 28 31  1
 29 32  2
 30 33  2
 31 34  2
 33 35  1
 35 36  2
 35 37  1
 36 38  1
 37 39  2
 38 40  2
 40 41  1
 41 42  2
 41 43  2
 41 44  1
  8  9  1
 11 14  1
 24 27  1
 32 34  1
 39 40  1
M  END
> <Name>
Molecule9187

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4003

> <KregionPAH_Count>
0

> <Molecular_Weight>
631.63574

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
2

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9188
  MOLSOFT 08121118113D

  7  6  0  0  0  0  0  0  0  0999 V2000
   -1.1802   -0.6521    0.1615 C   0  0  0
   -2.3254    0.0868   -0.3867 N   0  0  0
    0.1167    0.0723   -0.2048 C   0  0  0
   -3.5318   -0.6576   -0.0012 C   0  0  0
   -2.3776    1.3719    0.3232 C   0  0  0
    1.3094   -0.6973    0.3661 C   0  0  0
    2.8377    0.1564   -0.0656 Cl  0  0  0
  1  2  1
  1  3  1
  2  4  1
  2  5  1
  3  6  1
  6  7  1
M  END
> <Name>
Molecule9188

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4016

> <KregionPAH_Count>
0

> <Molecular_Weight>
121.60848

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9189
  MOLSOFT 08121118113D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.1949   -0.0537   -0.0978 C   0  0  0
   -1.2444    0.2244   -0.1990 C   0  0  0
    1.1560    1.0567   -0.0466 C   0  0  0
    0.6528   -1.3840   -0.0440 C   0  0  0
   -2.0240    0.3264    0.9617 C   0  0  0
   -1.8407    0.3942   -1.4558 C   0  0  0
    1.7433    1.5328   -1.2266 C   0  0  0
    1.4837    1.6467    1.1821 C   0  0  0
    2.0187   -1.6506    0.1998 C   0  0  0
   -0.2554   -2.4506   -0.2283 C   0  0  0
   -3.3608    0.5854    0.8629 C   0  0  0
   -3.1786    0.6530   -1.5451 C   0  0  0
    2.6356    2.5653   -1.1744 C   0  0  0
    2.3768    2.6784    1.2249 C   0  0  0
    2.4610   -2.9287    0.2519 C   0  0  0
    0.1826   -3.7302   -0.1771 C   0  0  0
   -3.9506    0.7478   -0.3892 C   0  0  0
   -4.1999    0.6953    2.1099 C   0  0  0
    2.9623    3.1452    0.0495 C   0  0  0
    1.5530   -3.9998    0.0616 C   0  0  0
   -5.3117    1.0109   -0.4849 N   0  0  0
    3.8708    4.1955    0.0979 N   0  0  0
    1.9842   -5.2526    0.1123 N   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  2
  3  8  1
  4  9  2
  4 10  1
  5 11  2
  6 12  2
  7 13  1
  8 14  2
  9 15  1
 10 16  2
 11 17  1
 11 18  1
 13 19  2
 15 20  2
 17 21  2  3
 19 22  1
 20 23  1
 12 17  1
 14 19  1
 16 20  1
M  END
> <Name>
Molecule9189

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4025

> <KregionPAH_Count>
0

> <Molecular_Weight>
301.38496

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9190
  MOLSOFT 08121118113D

 18 17  0  0  1  0  0  0  0  0999 V2000
    0.1498   -0.6205    0.1196 C   0  0  1
   -1.0080    0.3797    0.1338 C   0  0  2
    1.4190    0.0999    0.2474 N   0  0  0
   -0.0013   -1.5801    1.2717 C   0  0  0
   -2.3143   -0.3478   -0.1905 C   0  0  1
   -0.7726    1.3946   -0.8442 O   0  0  0
    2.5370   -0.3994   -0.3158 C   0  0  0
    0.4167   -2.7090    1.1761 O   0  0  0
   -3.4926    0.6083    0.0050 C   0  0  1
   -2.2854   -0.7970   -1.5468 O   0  0  0
    3.7046    0.2633   -0.1983 N   0  0  0
    2.4922   -1.4470   -0.9295 O   0  0  0
   -4.7990   -0.1191   -0.3193 C   0  0  0
   -3.5216    1.0575    1.3613 O   0  0  0
    3.7521    1.3757    0.4532 N   0  0  0
    4.9198   -0.2795   -0.8105 C   0  0  0
   -5.8995    0.7739   -0.1366 O   0  0  0
    4.8073    1.9746    0.5595 O   0  0  0
  1  2  1
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  1
  4  8  2
  5  9  1
  5 10  1
  7 11  1
  7 12  2
  9 13  1
  9 14  1
 11 15  1
 11 16  1
 13 17  1
 15 18  2
M  END
> <Name>
Molecule9190

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4057

> <KregionPAH_Count>
0

> <Molecular_Weight>
265.22059

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
2

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
1

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9191
  MOLSOFT 08121118113D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -1.9369   -0.1915    0.8919 C   0  0  2
   -3.3816    0.0705    0.3913 C   0  0  2
   -1.0879    0.9060    0.2367 C   0  0  2
   -1.6932   -1.5799    0.2530 C   0  0  1
   -1.8411   -0.2067    2.4264 C   0  0  0
   -3.2601   -0.2514   -1.1063 C   0  0  2
   -4.2863    1.1297    0.9644 C   0  0  0
   -4.5129   -0.2704    1.1653 O   0  0  0
   -1.2826    1.0014   -1.2606 C   0  0  2
    0.3643    0.8244    0.6520 C   0  0  0
   -1.5850    2.2007    0.7882 O   0  0  0
   -2.3050   -1.4679   -1.1615 C   0  0  2
   -0.2965   -1.9270    0.1786 O   0  0  0
   -2.6088    0.8567   -1.7235 O   0  0  0
   -0.3120    0.1954   -2.0544 C   0  0  0
    1.2950   -0.0094   -0.1912 C   0  0  1
   -1.0897    3.3604    0.3284 C   0  0  0
   -3.0478   -2.6509   -1.4510 O   0  0  0
    0.1456   -3.0573    0.7519 C   0  0  0
    0.8159   -0.2298   -1.5932 C   0  0  0
    2.6005    0.6479   -0.2571 O   0  0  0
   -1.5125    4.6627    0.9579 C   0  0  0
   -0.3048    3.3602   -0.5903 O   0  0  0
    1.5771   -3.4884    0.5624 C   0  0  0
   -0.6042   -3.7292    1.4200 O   0  0  0
    1.7053   -1.0160   -2.5233 C   0  0  0
    3.5760    0.2896    0.5924 C   0  0  0
    4.8820    1.0415    0.6005 C   0  0  0
    3.4070   -0.6359    1.3506 O   0  0  0
    6.0112    0.1069    0.1622 C   0  0  0
    5.9619   -0.0756   -1.3560 C   0  0  0
    7.3585    0.7136    0.5595 C   0  0  0
  1  2  1
  1  3  1
  1  4  1
  1  5  1
  2  6  1
  2  7  1
  2  8  1
  3  9  1
  3 10  1
  3 11  1
  4 12  1
  4 13  1
  6 14  1
  9 15  1
 16 10  1
 11 17  1
 12 18  1
 13 19  1
 15 20  2
 16 21  1
 17 22  1
 17 23  2
 19 24  1
 19 25  2
 20 26  1
 21 27  1
 27 28  1
 27 29  2
 28 30  1
 30 31  1
 30 32  1
  6 12  1
  7  8  1
  9 14  1
 16 20  1
M  END
> <Name>
Molecule9191

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4058

> <KregionPAH_Count>
0

> <Molecular_Weight>
452.49477

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9192
  MOLSOFT 08121118113D

 37 40  0  0  1  0  0  0  0  0999 V2000
    0.2064   -1.8488    0.4524 C   0  0  0
   -0.8836   -0.8104    0.3800 C   0  0  1
    1.3736   -1.7382    1.1100 C   0  0  0
    0.1997   -3.1794   -0.1902 C   0  0  0
   -0.6342    0.1038   -0.8211 C   0  0  1
   -2.2384   -1.5033    0.2209 C   0  0  2
    1.8400   -0.5518    1.9140 C   0  0  0
    2.1106   -3.0002    0.8923 C   0  0  0
    1.3597   -3.8014    0.1082 O   0  0  0
   -0.6963   -3.6354   -0.8700 O   0  0  0
   -0.8606    1.5383   -0.4194 C   0  0  0
    0.7123   -0.0579   -1.2714 O   0  0  0
   -3.3448   -0.4491    0.1474 C   0  0  0
   -2.4699   -2.3595    1.3414 O   0  0  0
    1.6027    0.7299    1.1119 C   0  0  1
    3.2062   -3.2691    1.3400 O   0  0  0
   -0.3868    2.1488    0.6803 C   0  0  0
   -1.6498    2.5434   -1.1621 C   0  0  0
   -4.6996   -1.1420   -0.0116 C   0  0  0
    0.4693    1.5307    1.7552 C   0  0  0
    2.8809    1.5708    1.1045 C   0  0  2
   -0.8688    3.5455    0.6372 C   0  0  0
   -1.6084    3.7064   -0.4796 O   0  0  0
   -2.2353    2.3546   -2.2083 O   0  0  0
   -5.8061   -0.0878   -0.0851 C   0  0  0
    3.9577    0.8548    0.2868 C   0  0  1
    3.3412    1.7496    2.4455 O   0  0  0
   -0.6383    4.4020    1.4656 O   0  0  0
   -7.1609   -0.7808   -0.2442 C   0  0  0
    3.3702    0.3407   -0.9476 O   0  0  0
    5.0648    1.8460   -0.0775 C   0  0  0
   -8.2673    0.2734   -0.3177 C   0  0  0
    4.2220   -0.2837   -1.8046 C   0  0  0
    5.9626    1.2707   -1.1359 C   0  0  0
   -9.6221   -0.4195   -0.4768 C   0  0  0
    5.5739    0.2899   -1.9398 C   0  0  0
    3.8846   -1.2696   -2.4301 O   0  0  0
  2  1  1
  1  3  2
  1  4  1
  2  5  1
  2  6  1
  3  7  1
  3  8  1
  4  9  1
  4 10  2
  5 11  1
  5 12  1
  6 13  1
  6 14  1
 15  7  1
  8 16  2
 11 17  2
 11 18  1
 13 19  1
 15 20  1
 15 21  1
 17 22  1
 18 23  1
 18 24  2
 19 25  1
 21 26  1
 21 27  1
 22 28  2
 25 29  1
 26 30  1
 26 31  1
 29 32  1
 30 33  1
 31 34  1
 32 35  1
 33 36  1
 33 37  2
  8  9  1
 17 20  1
 22 23  1
 34 36  2
M  END
> <Name>
Molecule9192

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4059

> <KregionPAH_Count>
0

> <Molecular_Weight>
518.50979

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9193
  MOLSOFT 08121118113D

 21 24  0  0  0  0  0  0  0  0999 V2000
    1.4234   -0.7693   -0.0018 C   0  0  0
    0.1398   -0.2061   -0.0009 C   0  0  0
    2.6576   -0.0830   -0.0013 N   0  0  0
    1.5759   -2.1381    0.0029 C   0  0  0
   -0.2156    1.2340   -0.0004 C   0  0  0
   -0.9778   -1.0294   -0.0011 C   0  0  0
    2.8609    1.2829    0.0001 C   0  0  0
    3.8852   -0.6948   -0.0017 C   0  0  0
    0.4535   -2.9575    0.0080 C   0  0  0
   -1.6568    1.5469    0.0000 C   0  0  0
    0.6025    2.2677   -0.0005 N   0  0  0
   -0.8134   -2.4070   -0.0016 C   0  0  0
    1.9372    2.3020    0.0009 C   0  0  0
    4.2155    1.4748    0.0005 N   0  0  0
    4.8132    0.2070   -0.0006 N   0  0  0
   -2.3444    1.6937   -1.2087 C   0  0  0
   -2.3441    1.6926    1.2094 C   0  0  0
   -2.2060   -3.4435   -0.0018 Cl  0  0  0
   -3.6920    1.9857   -1.2002 C   0  0  0
   -3.6913    1.9846    1.2016 C   0  0  0
   -4.3641    2.1336    0.0007 C   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  1
  3  8  1
  4  9  2
  5 10  1
  5 11  2
  6 12  2
  7 13  2
  7 14  1
  8 15  2
 10 16  2
 10 17  1
 12 18  1
 16 19  1
 17 20  2
 19 21  2
  9 12  1
 11 13  1
 14 15  1
 20 21  1
M  END
> <Name>
Molecule9193

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4066

> <KregionPAH_Count>
0

> <Molecular_Weight>
294.73834

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9194
  MOLSOFT 08121118113D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -1.6721   -0.3370   -0.0022 C   0  0  0
   -3.1372   -0.2153   -0.0016 C   0  0  0
   -0.8669    0.8856   -0.0002 C   0  0  0
   -1.0616   -1.5800    0.0010 C   0  0  0
   -3.7223    1.0681    0.0010 C   0  0  0
   -3.9515   -1.3490   -0.0030 C   0  0  0
    0.5212    0.8073   -0.0003 C   0  0  0
   -1.5399    2.1835    0.0024 C   0  0  0
    0.3341   -1.6648    0.0007 C   0  0  0
   -2.8839    2.2627    0.0025 C   0  0  0
   -5.1197    1.1821    0.0017 C   0  0  0
   -5.3205   -1.2043   -0.0019 C   0  0  0
    1.1426   -0.4436   -0.0024 C   0  0  0
    0.9890   -2.9125    0.0045 C   0  0  0
   -5.8958    0.0599   -0.0002 C   0  0  0
    2.5483   -0.5611   -0.0021 C   0  0  0
    2.3473   -2.9571    0.0046 C   0  0  0
    3.1178   -1.7958   -0.0036 C   0  0  0
    3.6332    0.9878   -0.0001 Br  0  0  0
  1  2  1
  1  3  1
  1  4  2
  2  5  2
  2  6  1
  3  7  2
  3  8  1
  4  9  1
  5 10  1
  5 11  1
  6 12  2
  7 13  1
  9 14  1
 11 15  2
 13 16  1
 14 17  2
 16 18  2
 16 19  1
  8 10  2
  9 13  2
 12 15  1
 17 18  1
M  END
> <Name>
Molecule9194

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4073

> <KregionPAH_Count>
1

> <Molecular_Weight>
307.18394

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
2

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9195
  MOLSOFT 08121118113D

 48 55  0  0  1  0  0  0  0  0999 V2000
    1.7663    0.3492    0.4520 C   0  0  2
    1.6372    0.4048   -1.0685 C   0  0  2
    2.1449    1.7059    1.0188 C   0  0  1
    2.7738   -0.5814    0.8369 O   0  0  0
    0.3954   -0.0462    1.0217 C   0  0  1
    1.5824   -1.0627   -1.5756 C   0  0  2
    2.8069    1.0264   -1.7696 C   0  0  1
    1.6212    2.9117    0.2650 C   0  0  2
    1.7095    1.9250    2.4452 C   0  0  0
    2.8300   -1.7880    0.1116 C   0  0  2
   -0.2369   -1.1785    0.2415 C   0  0  2
    0.5662   -0.5966    2.4530 C   0  0  0
    0.6964   -1.9127   -0.6810 C   0  0  2
    2.9372   -1.5312   -1.3084 O   0  0  0
    3.2570    2.4127   -1.6254 C   0  0  2
    3.8867    1.3366   -0.9055 O   0  0  0
    2.5568    3.4218   -0.7809 C   0  0  1
    1.4299    3.9505    1.3663 C   0  0  0
    0.3422    2.6544   -0.3097 O   0  0  0
    1.3572    3.1973    2.6204 C   0  0  0
    1.6371   -2.5801    0.2157 O   0  0  0
    4.0196   -2.5933    0.5670 C   0  0  0
   -1.3451   -0.6698   -0.5020 O   0  0  0
   -0.0611   -2.9169   -1.5030 C   0  0  0
    4.0177    3.0268   -2.8144 C   0  0  0
    1.8701    4.3544   -1.6181 O   0  0  0
    1.3517    5.1541    1.2227 O   0  0  0
    0.9007    3.7803    3.9345 C   0  0  0
    4.2815   -3.8240   -0.0059 C   0  0  0
    4.8520   -2.0990    1.5535 C   0  0  0
   -2.4625   -1.0607    0.1466 C   0  0  0
   -0.0070   -4.3794   -1.1436 C   0  0  0
   -0.7686   -2.5210   -2.5320 C   0  0  0
    5.2816    2.3760   -2.9586 O   0  0  0
    5.3725   -4.5626    0.4118 C   0  0  0
    5.9433   -2.8378    1.9713 C   0  0  0
   -3.7260   -0.5787   -0.2679 C   0  0  0
   -2.3827   -1.8278    1.0879 O   0  0  0
    6.2019   -4.0707    1.4026 C   0  0  0
   -4.8501   -0.9719    0.3846 C   0  0  0
   -6.1110   -0.4909   -0.0290 C   0  0  0
   -7.2309   -0.8827    0.6211 C   0  0  0
   -8.5445   -0.3815    0.1902 C   0  0  0
   -9.7053   -0.7843    0.8599 C   0  0  0
   -8.6399    0.5050   -0.8879 C   0  0  0
  -10.9329   -0.3100    0.4497 C   0  0  0
   -9.8755    0.9702   -1.2857 C   0  0  0
  -11.0193    0.5625   -0.6217 C   0  0  0
  1  2  1
  1  3  1
  1  4  1
  1  5  1
  2  6  1
  2  7  1
  3  8  1
  3  9  1
 10  4  1
  5 11  1
  5 12  1
  6 13  1
  6 14  1
  7 15  1
  7 16  1
  8 17  1
  8 18  1
  8 19  1
  9 20  2
 10 21  1
 10 22  1
 11 23  1
 13 24  1
 15 25  1
 17 26  1
 18 27  2
 20 28  1
 22 29  1
 22 30  2
 23 31  1
 24 32  1
 24 33  2
 25 34  1
 29 35  2
 30 36  1
 31 37  1
 31 38  2
 35 39  1
 37 40  2
 40 41  1
 41 42  2
 42 43  1
 43 44  1
 43 45  2
 44 46  2
 45 47  1
 46 48  1
 10 14  1
 11 13  1
 13 21  1
 15 16  1
 15 17  1
 18 20  1
 36 39  2
 47 48  2
M  END
> <Name>
Molecule9195

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4076

> <KregionPAH_Count>
0

> <Molecular_Weight>
654.70232

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9196
  MOLSOFT 08121118113D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.3188   -0.6526   -0.0021 C   0  0  0
   -1.6213   -0.1601   -0.0016 C   0  0  0
    0.8301    0.0757   -0.0007 N   0  0  0
   -0.4275   -2.0182    0.0016 N   0  0  0
   -2.4529   -1.2250   -0.0027 N   0  0  0
   -2.0173    1.2535   -0.0001 C   0  0  0
    1.9730   -0.5226   -0.0014 N   0  0  0
   -1.7537   -2.3219    0.0043 C   0  0  0
   -3.3230    1.5875    0.0003 N   0  0  0
   -1.1666    2.1237    0.0008 O   0  0  0
    3.1563    0.2275    0.0000 N   0  0  0
    3.0957    1.6912    0.0024 C   0  0  0
    4.4542   -0.4520   -0.0008 C   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  2
  4  8  1
  6  9  1
  6 10  2
  7 11  1
 11 12  1
 11 13  1
  5  8  2
M  END
> <Name>
Molecule9196

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4083

> <KregionPAH_Count>
0

> <Molecular_Weight>
182.1832

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
1

$$$$
Molecule9197
  MOLSOFT 08121118113D

 38 39  0  0  1  0  0  0  0  0999 V2000
   -2.5166    1.4043    0.6703 C   0  0  0
   -3.5327    2.0364   -0.0208 C   0  0  0
   -1.2230    1.8051    0.6465 O   0  0  0
   -2.8183    0.2876    1.4524 C   0  0  0
   -4.8344    1.5723    0.0754 C   0  0  0
   -3.2712    3.2310   -0.9072 C   0  0  0
   -0.9382    2.5048   -0.5554 C   0  0  1
   -4.1118   -0.1770    1.5445 C   0  0  0
   -1.7175   -0.4166    2.2030 C   0  0  0
   -5.1295    0.4669    0.8564 C   0  0  0
   -5.9369    2.2750   -0.6740 C   0  0  0
   -1.8482    3.7372   -0.6439 C   0  0  0
    0.5260    2.9487   -0.5547 C   0  0  0
   -1.1950    1.5892   -1.7539 C   0  0  0
   -4.4210   -1.3840    2.3923 C   0  0  0
   -6.4091    0.0157    0.9478 O   0  0  0
    1.4315    1.7194   -0.4545 C   0  0  0
   -6.8612   -0.9013    0.0779 C   0  0  0
    2.8957    2.1633   -0.4537 C   0  0  0
   -8.2793   -1.4012    0.1792 C   0  0  0
   -6.1313   -1.3258   -0.7864 O   0  0  0
    3.8012    0.9341   -0.3535 C   0  0  1
   -8.5365   -2.4319   -0.9219 C   0  0  0
    5.2654    1.3779   -0.3528 C   0  0  0
    3.4962    0.1803    0.9425 C   0  0  0
   -9.9546   -2.9318   -0.8206 C   0  0  0
    6.1708    0.1487   -0.2526 C   0  0  0
  -10.4067   -3.8487   -1.6905 O   0  0  0
  -10.6845   -2.5073    0.0436 O   0  0  0
    7.6350    0.5925   -0.2519 C   0  0  0
    8.5405   -0.6367   -0.1517 C   0  0  1
   10.0047   -0.1928   -0.1510 C   0  0  0
    8.2355   -1.3905    1.1443 C   0  0  0
   10.9102   -1.4221   -0.0508 C   0  0  0
   12.3744   -0.9782   -0.0501 C   0  0  0
   13.2798   -2.2074    0.0501 C   0  0  0
   13.0261   -3.1266   -1.1464 C   0  0  0
   14.7440   -1.7636    0.0508 C   0  0  0
  1  2  1
  1  3  1
  1  4  2
  2  5  2
  2  6  1
  7  3  1
  4  8  1
  4  9  1
  5 10  1
  5 11  1
  6 12  1
  7 13  1
  7 14  1
  8 15  1
 10 16  1
 13 17  1
 16 18  1
 17 19  1
 18 20  1
 18 21  2
 22 19  1
 20 23  1
 22 24  1
 22 25  1
 23 26  1
 24 27  1
 26 28  1
 26 29  2
 27 30  1
 31 30  1
 31 32  1
 31 33  1
 32 34  1
 34 35  1
 35 36  1
 36 37  1
 36 38  1
  7 12  1
  8 10  2
M  END
> <Name>
Molecule9197

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4084

> <KregionPAH_Count>
0

> <Molecular_Weight>
530.77885

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9198
  MOLSOFT 08121118113D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.5087   -0.8155    0.0021 C   0  0  0
   -0.4974    0.1732    0.0013 C   0  0  0
    1.9231   -0.3829    0.0010 C   0  0  0
    0.1592   -2.1567   -0.0018 C   0  0  0
   -0.0940    1.5911   -0.0006 C   0  0  0
   -1.8408   -0.2060    0.0019 C   0  0  0
    2.2129    0.9330   -0.0008 N   0  0  0
    2.8163   -1.2072    0.0021 O   0  0  0
   -1.1784   -2.5206   -0.0064 C   0  0  0
    1.2152    1.9089   -0.0016 N   0  0  0
   -0.9369    2.4675   -0.0018 O   0  0  0
   -2.1695   -1.5605    0.0032 C   0  0  0
   -2.8406    0.7575    0.0015 N   0  0  0
  1  2  2
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  1
  3  8  2
  4  9  2
  5 10  1
  5 11  2
  6 12  2
  6 13  1
  7 10  1
  9 12  1
M  END
> <Name>
Molecule9198

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4108

> <KregionPAH_Count>
0

> <Molecular_Weight>
177.16007

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9199
  MOLSOFT 08121118113D

 17 18  0  0  1  0  0  0  0  0999 V2000
    2.3835   -0.8135    0.4178 C   0  0  2
    0.9645   -1.1623    0.3123 N   0  0  0
    2.5133    0.6005    0.6816 O   0  0  0
    3.0687   -1.0242   -0.9506 C   0  0  0
    0.5897   -2.4532    0.3680 C   0  0  0
    0.0320   -0.1714    0.1635 C   0  0  0
    3.8471    0.9473    0.2498 C   0  0  1
    4.0537    0.1608   -1.0636 C   0  0  1
   -0.7068   -2.8021    0.2737 N   0  0  0
    1.4343   -3.3171    0.5052 O   0  0  0
   -1.2759   -0.4932    0.0666 C   0  0  0
    3.9158    2.4483   -0.0384 C   0  0  0
    5.3926   -0.3361   -1.1157 O   0  0  0
   -1.6558   -1.8564    0.1213 C   0  0  0
   -2.7235    1.0040   -0.1613 I   0  0  0
    3.6359    3.1765    1.1588 O   0  0  0
   -2.8291   -2.1713    0.0358 O   0  0  0
  1  2  1
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  7  3  1
  8  4  1
  5  9  1
  5 10  2
  6 11  2
  7 12  1
  8 13  1
  9 14  1
 11 15  1
 12 16  1
 14 17  2
  7  8  1
 11 14  1
M  END
> <Name>
Molecule9199

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4111

> <KregionPAH_Count>
0

> <Molecular_Weight>
354.09851

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9200
  MOLSOFT 08121118113D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.7165    0.2082    0.3457 N   0  0  0
   -0.5461   -0.2486    0.6399 C   0  0  0
    1.8656   -0.6940    0.4545 C   0  0  0
    0.9037    1.5348   -0.0638 N   0  3  0
   -1.5537   -0.1593   -0.3076 N   0  0  0
   -0.7953   -0.7645    1.8074 N   0  0  0
    1.8644   -1.6662   -0.7270 C   0  0  0
    2.0295    1.9637   -0.2433 O   0  0  0
   -0.0593    2.2593   -0.2404 O   0  5  0
   -2.7387   -0.5879   -0.0315 N   0  0  0
    3.0645   -2.6083   -0.6134 C   0  0  0
   -3.6241   -0.5095   -0.8642 O   0  0  0
  1  2  1
  1  3  1
  1  4  1
  2  5  1
  2  6  2  3
  3  7  1
  4  8  2
  4  9  1
  5 10  2
  7 11  1
 10 12  1
M  CHG  2   4   1   9  -1
M  END
> <Name>
Molecule9200

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4182

> <KregionPAH_Count>
0

> <Molecular_Weight>
175.14596

> <N_nitro_Count>
1

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9201
  MOLSOFT 08121118113D

 44 51  0  0  1  0  0  0  0  0999 V2000
   -2.1861   -0.0907    0.8789 C   0  0  2
   -3.3970    0.3398    0.1635 C   0  0  2
   -1.4395    1.2709    1.1764 C   0  0  0
   -1.2391   -1.2566    0.2795 C   0  0  0
   -2.2118   -1.4801    1.6081 C   0  0  0
   -2.7400   -0.5381   -0.8128 C   0  0  1
   -3.5415    1.6141   -0.6616 C   0  0  1
    0.0780    1.3802    1.6194 C   0  0  0
   -1.7699    2.3757    0.5880 C   0  0  0
    0.3487   -1.2996    0.7682 C   0  0  0
   -1.6708   -1.9373   -1.1358 O   0  0  0
   -1.6755   -2.4710    0.5360 C   0  0  1
   -1.2302   -0.1716   -1.1595 C   0  0  2
   -3.1282   -1.9677   -0.0903 C   0  0  1
   -2.1370    2.1801   -0.9005 C   0  0  1
   -4.1466    1.3088   -1.9198 O   0  0  0
    1.0252    0.0484    1.4090 C   0  0  0
    0.4959    2.3421    2.1376 O   0  0  0
   -1.7128    3.6324    1.0639 O   0  0  0
    1.3791   -2.1236    0.7629 C   0  0  0
   -0.3629   -2.6610   -0.4222 C   0  0  0
   -0.0914   -1.3227   -1.2233 C   0  0  0
   -0.3232    0.3304    0.0213 C   0  0  0
   -1.2488    1.2124   -1.7131 C   0  0  0
   -3.9365   -1.6621    1.0270 O   0  0  0
    2.2460    0.0658    1.9117 C   0  0  0
    2.4453   -2.2585    1.6567 C   0  0  0
    1.9452   -2.7290   -0.3592 O   0  0  0
    0.1434   -3.7994   -0.6680 O   0  0  0
    1.0861   -1.0925   -1.8225 C   0  0  0
    0.8130    1.0337   -0.4974 C   0  0  0
   -0.6185   -0.1551    1.4965 O   0  0  0
    2.9840   -1.0947    2.1705 C   0  0  0
    2.8755    1.2498    2.2192 O   0  0  0
    3.1158   -3.5673    1.9156 C   0  0  0
    1.6397    0.2419   -1.4065 C   0  0  0
    1.6786   -1.8038   -2.6383 O   0  0  0
    1.2603    2.3344   -0.3670 C   0  0  0
    2.8780    0.6530   -1.8374 C   0  0  0
    2.5343    2.7455   -0.7678 C   0  0  0
    0.4596    3.3574    0.0430 O   0  0  0
    3.3605    1.9138   -1.4865 C   0  0  0
    3.6524   -0.1549   -2.6112 O   0  0  0
    2.9837    4.1518   -0.4598 C   0  0  0
  1  2  1
  1  3  1
  1  4  1
  1  5  1
  2  6  1
  2  7  1
  3  8  2
  3  9  1
  4 10  1
  4 11  2
 12  5  1
  6 13  1
  6 14  1
  7 15  1
  7 16  1
  8 17  1
  8 18  1
  9 19  2
 10 20  2
 12 21  1
 13 22  1
 13 23  1
 13 24  1
 14 25  1
 17 26  2
 20 27  1
 20 28  1
 21 29  2
 22 30  2
 23 31  1
 23 32  2
 26 33  1
 26 34  1
 27 35  1
 30 36  1
 30 37  1
 31 38  2
 36 39  2
 38 40  1
 38 41  1
 39 42  1
 39 43  1
 40 44  1
 15  9  1
 10 17  1
 12 14  1
 15 24  1
 21 22  1
 27 33  2
 31 36  1
 40 42  2
M  END
> <Name>
Molecule9201

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4214

> <KregionPAH_Count>
0

> <Molecular_Weight>
602.54164

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9202
  MOLSOFT 08121118113D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.4303    0.6436    0.2813 P   0  0  0
   -0.8439   -0.4503    0.3914 N   0  0  0
    1.7374    0.1267    1.0578 O   0  0  0
    1.0954    0.6493   -1.1803 O   0  0  0
    0.0264    1.9997    0.7152 O   0  0  0
   -1.9677    0.1345   -0.3523 C   0  0  0
   -0.4319   -1.6536   -0.3435 C   0  0  0
    2.6333    1.2350    1.1688 C   0  0  0
    1.9362    1.8025   -1.2615 C   0  0  0
   -3.0158    0.6549    0.6333 C   0  0  0
   -0.0549   -2.7541    0.6503 C   0  0  0
    3.0326    1.6654   -0.2266 C   0  0  0
   -4.3951    1.3726   -0.2795 Cl  0  0  0
    0.4508   -4.2311   -0.2517 Cl  0  0  0
    4.1857    1.8919   -0.5045 O   0  0  0
  1  2  1
  1  3  1
  1  4  1
  1  5  2
  2  6  1
  2  7  1
  3  8  1
  4  9  1
  6 10  1
  7 11  1
  8 12  1
 10 13  1
 11 14  1
 12 15  2
  9 12  1
M  END
> <Name>
Molecule9202

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4226

> <KregionPAH_Count>
0

> <Molecular_Weight>
276.05424

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
2

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9204
  MOLSOFT 08121118113D

 28 31  0  0  1  0  0  0  0  0999 V2000
    1.4344   -1.0604   -0.3823 C   0  0  1
    0.1976   -0.9753    0.4847 C   0  0  1
    2.2447    0.2280   -0.1663 C   0  0  1
    2.2848   -2.2655    0.0231 C   0  0  0
   -0.6978    0.1498   -0.1077 C   0  0  1
   -0.7584   -2.1684    0.4598 C   0  0  0
    3.5073    0.1726   -1.0277 C   0  0  2
    1.4394    1.4764   -0.5206 C   0  0  0
    3.5535   -2.3120   -0.8303 C   0  0  0
   -2.0098   -0.0284    0.6434 C   0  0  2
    0.0565    1.4246    0.1134 C   0  0  0
   -0.9153   -0.0871   -1.6035 C   0  0  0
   -2.0941   -1.5452    0.9560 C   0  0  0
    4.3587   -1.0275   -0.6094 C   0  0  2
    4.3045    1.4658   -0.8658 C   0  0  0
    3.1098    0.0221   -2.4975 C   0  0  0
   -3.1752    0.3708   -0.2640 C   0  0  1
   -0.3996    2.3451    0.7483 O   0  0  0
    4.7091   -0.9088    0.8785 C   0  0  0
    4.6512    1.6734    0.6121 C   0  0  0
   -4.4937   -0.0669    0.3770 C   0  0  0
   -3.1786    1.8892   -0.4515 C   0  0  0
    5.3600    0.4355    1.1157 C   0  0  0
   -5.6591    0.3323   -0.5304 C   0  0  0
    6.4178    0.5186    1.6923 O   0  0  0
   -6.9578   -0.0987    0.1010 C   0  0  0
   -8.1212    0.1485   -0.5213 O   0  0  0
   -6.9519   -0.6669    1.1673 O   0  0  0
  1  2  1
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  1
  3  8  1
  4  9  1
  5 10  1
  5 11  1
  5 12  1
  6 13  1
  7 14  1
  7 15  1
  7 16  1
 10 17  1
 11 18  2
 14 19  1
 15 20  1
 17 21  1
 17 22  1
 19 23  1
 21 24  1
 23 25  2
 24 26  1
 26 27  1
 26 28  2
  8 11  1
 14  9  1
 10 13  1
 20 23  1
M  END
> <Name>
Molecule9204

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4229

> <KregionPAH_Count>
0

> <Molecular_Weight>
388.54023

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
3

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9205
  MOLSOFT 08121118113D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.9665    1.1726    0.0415 C   0  0  0
    1.7178   -0.4463    0.0846 S   0  0  0
    2.0553    1.9853   -0.0550 C   0  0  0
   -0.3878    1.5165    0.0884 N   0  0  0
    3.4248    0.0638   -0.0282 C   0  0  0
    3.3136    1.4122   -0.0904 C   0  0  0
   -1.3287    0.5516    0.0810 C   0  0  0
    4.6473   -0.7720   -0.0486 N   0  3  0
   -2.6336    0.8833    0.0195 N   0  0  0
   -1.0004   -0.6182    0.1299 O   0  0  0
    5.7430   -0.2464   -0.1310 O   0  0  0
    4.5570   -1.9849    0.0171 O   0  5  0
   -3.6564   -0.1656    0.0115 C   0  0  0
   -5.0436    0.4755   -0.0627 C   0  0  0
   -6.3024   -0.8153   -0.0726 Cl  0  0  0
  1  2  1
  1  3  2
  1  4  1
  2  5  1
  3  6  1
  4  7  1
  5  8  1
  7  9  1
  7 10  2
  8 11  2
  8 12  1
  9 13  1
 13 14  1
 14 15  1
  5  6  2
M  CHG  2   8   1  12  -1
M  END
> <Name>
Molecule9205

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4241

> <KregionPAH_Count>
0

> <Molecular_Weight>
249.67472

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
1

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule9206
  MOLSOFT 08121118113D

 44 48  0  0  1  0  0  0  0  0999 V2000
    4.2136    0.2279    1.2277 C   0  0  2
    3.2979   -0.0932    0.0385 C   0  0  1
    5.3840   -0.7376    1.1789 C   0  0  1
    3.4177    0.0019    2.5181 C   0  0  0
    2.1119    0.8565    0.0087 C   0  0  2
    4.0462   -0.0264   -1.2896 C   0  0  0
    6.1694   -0.4372   -0.1258 C   0  0  2
    6.4635   -0.5256    2.2460 C   0  0  0
    2.1687    0.8332    2.4811 C   0  0  0
    1.5958    1.2036    1.3735 C   0  0  0
    0.9791    0.2531   -0.8266 C   0  0  0
    2.5532    2.1504   -0.6782 C   0  0  0
    5.3047   -0.9082   -1.2796 C   0  0  0
    7.4853   -1.1811    0.0792 C   0  0  2
    6.4323    1.0655   -0.2428 C   0  0  0
    7.7145   -1.1926    1.6112 C   0  0  0
    0.3279    2.0360    1.4637 C   0  0  0
   -0.2141    1.2107   -0.8320 C   0  0  0
    8.6268   -0.4423   -0.6222 C   0  0  1
   -0.7461    1.3778    0.5925 C   0  0  2
    9.9597   -1.0989   -0.2570 C   0  0  0
    8.4233   -0.5097   -2.1371 C   0  0  0
   -1.9323    2.2149    0.5712 O   0  0  0
   11.1012   -0.3600   -0.9583 C   0  0  0
   -3.1446    1.6575    0.4248 C   0  0  0
   12.4341   -1.0166   -0.5931 C   0  0  0
   -4.3757    2.5263    0.4027 C   0  0  0
   -3.2487    0.4592    0.3108 O   0  0  0
   13.5756   -0.2777   -1.2945 C   0  0  0
   -5.5976    1.6617    0.2284 C   0  0  0
   13.5879    1.1850   -0.8461 C   0  0  0
   14.9084   -0.9343   -0.9293 C   0  0  0
   -6.2525    1.1609    1.3389 C   0  0  0
   -6.0648    1.3755   -1.0410 C   0  0  0
   -7.3724    0.3683    1.1829 C   0  0  0
   -7.1844    0.5833   -1.2043 C   0  0  0
   -7.8412    0.0741   -0.0914 C   0  0  0
   -8.9734   -0.7277   -0.2529 N   0  0  0
   -8.8248   -2.1472   -0.5832 C   0  0  0
  -10.3097   -0.1491   -0.0919 C   0  0  0
   -8.2622   -2.8961    0.6266 C   0  0  0
  -10.7129    0.5696   -1.3811 C   0  0  0
   -8.0792   -4.6431    0.2200 Cl  0  0  0
  -12.3575    1.2816   -1.1830 Cl  0  0  0
  1  2  1
  1  3  1
  1  4  1
  2  5  1
  2  6  1
  3  7  1
  3  8  1
  4  9  1
  5 10  1
  5 11  1
  5 12  1
  6 13  1
  7 14  1
  7 15  1
  8 16  1
 10 17  1
 11 18  1
 14 19  1
 20 17  1
 19 21  1
 19 22  1
 20 23  1
 21 24  1
 23 25  1
 24 26  1
 25 27  1
 25 28  2
 26 29  1
 27 30  1
 29 31  1
 29 32  1
 30 33  1
 30 34  2
 33 35  2
 34 36  1
 35 37  1
 37 38  1
 38 39  1
 38 40  1
 39 41  1
 40 42  1
 41 43  1
 42 44  1
  7 13  1
  9 10  2
 14 16  1
 20 18  1
 36 37  2
M  END
> <Name>
Molecule9206

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4248

> <KregionPAH_Count>
0

> <Molecular_Weight>
644.79726

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
2

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
3

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9207
  MOLSOFT 08121118113D

 24 26  0  0  1  0  0  0  0  0999 V2000
   -0.1306   -2.0967    0.0779 C   0  0  0
   -1.1463   -1.2103    0.3136 N   0  0  0
    0.8408   -1.8420    1.0528 C   0  0  0
    0.0722   -3.0650   -0.8230 N   0  0  0
   -2.3900   -1.0942   -0.4519 C   0  0  2
   -0.7892   -0.4548    1.3927 C   0  0  0
    0.3795   -0.8285    1.8252 N   0  0  0
    2.0211   -2.6217    1.0523 C   0  0  0
    1.1742   -3.7813   -0.8140 C   0  0  0
   -2.8750    0.2642   -0.3792 O   0  0  0
   -3.4907   -1.9430    0.2221 C   0  0  1
    2.1574   -3.5790    0.1082 N   0  0  0
    2.8940   -2.4343    1.8825 O   0  0  0
    1.3378   -4.7641   -1.7576 N   0  0  0
   -4.2876    0.1798   -0.6679 C   0  0  1
   -4.7678   -1.0856    0.0768 C   0  0  1
   -3.6548   -3.1674   -0.4961 O   0  0  0
   -4.9991    1.4083   -0.0973 C   0  0  0
   -5.7193   -1.7814   -0.7311 O   0  0  0
   -4.4899    2.5874   -0.7237 O   0  0  0
   -5.2785    3.8343   -0.0791 P   0  0  0
   -6.7285    3.6872   -0.3361 O   0  0  0
   -5.0161    3.8722    1.5089 O   0  0  0
   -4.7519    5.2034   -0.7428 O   0  0  0
  1  2  1
  1  3  1
  1  4  2
  5  2  1
  2  6  1
  3  7  1
  3  8  2
  4  9  1
  5 10  1
  5 11  1
  8 12  1
  8 13  1
  9 14  1
 15 10  1
 11 16  1
 11 17  1
 15 18  1
 16 19  1
 18 20  1
 20 21  1
 21 22  2
 21 23  1
 21 24  1
  6  7  2
  9 12  2
 15 16  1
M  END
> <Name>
Molecule9207

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4281

> <KregionPAH_Count>
0

> <Molecular_Weight>
363.22062

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9208
  MOLSOFT 08121118113D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -1.9852   -1.0148   -0.2383 C   0  0  0
   -3.0856   -0.1597   -0.4011 C   0  0  0
   -0.9852   -0.2666    0.4225 C   0  0  0
   -1.7332   -2.3519   -0.5789 C   0  0  0
   -2.7593    1.0590    0.1396 C   0  0  0
   -4.4356   -0.3959   -1.0263 C   0  0  0
   -1.4875    1.0007    0.6416 N   0  0  0
    0.2329   -0.8643    0.7220 C   0  0  0
   -0.5313   -2.9191   -0.2777 C   0  0  0
   -3.7305    2.1625    0.1088 C   0  0  0
   -5.4558    0.5039   -0.3257 C   0  0  0
    0.4578   -2.1826    0.3727 C   0  0  0
   -4.9722    1.8622   -0.1295 N   0  0  0
   -3.3023    3.5879    0.3453 C   0  0  0
    1.6495   -2.7650    0.6669 O   0  0  0
  1  2  1
  1  3  2
  1  4  1
  2  5  2
  2  6  1
  3  7  1
  3  8  1
  4  9  2
  5 10  1
  6 11  1
  8 12  2
 10 13  2
 10 14  1
 12 15  1
  5  7  1
  9 12  1
 11 13  1
M  END
> <Name>
Molecule9208

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
0

> <KaziusIndex>
4295

> <KregionPAH_Count>
0

> <Molecular_Weight>
200.23648

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9209
  MOLSOFT 08121118113D

 19 22  0  0  0  0  0  0  0  0999 V2000
    0.1268    0.3306    0.0035 C   0  0  0
   -0.1793   -1.0038    0.0003 N   0  0  0
    1.5984    0.4949    0.0024 C   0  0  0
   -0.8096    1.2583    0.0019 N   0  0  0
   -1.4669   -1.4229    0.0005 C   0  0  0
    1.0698   -1.7758   -0.0030 C   0  0  0
    2.1914   -0.7689   -0.0015 C   0  0  0
    2.4049    1.6372    0.0041 C   0  0  0
   -2.1207    0.9590   -0.0029 C   0  0  0
   -2.5187   -0.3975    0.0042 C   0  0  0
   -1.7433   -2.6084   -0.0027 O   0  0  0
    3.5601   -0.8938   -0.0029 C   0  0  0
    3.7755    1.5086    0.0019 C   0  0  0
   -3.1008    1.9568   -0.0049 C   0  0  0
   -3.8723   -0.7276    0.0043 C   0  0  0
    4.3605    0.2457   -0.0004 C   0  0  0
   -4.4224    1.6113   -0.0102 C   0  0  0
   -4.8138    0.2787    0.0074 C   0  0  0
    5.7471    0.1215   -0.0013 N   0  0  0
  1  2  1
  1  3  1
  1  4  2
  2  5  1
  2  6  1
  3  7  2
  3  8  1
  4  9  1
  5 10  1
  5 11  2
  7 12  1
  8 13  2
  9 14  2
 10 15  2
 12 16  2
 14 17  1
 15 18  1
 16 19  1
  6  7  1
  9 10  1
 13 16  1
 17 18  2
M  END
> <Name>
Molecule9209

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
-1

> <BrambillaIndex>
0

> <BrambillaMarketedDrug>
0

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
1

> <KaziusExpAmes>
1

> <KaziusIndex>
4317

> <KregionPAH_Count>
0

> <Molecular_Weight>
249.26734

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9210
  MOLSOFT 08121118112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    0.3785    0.5564    0.0000 N   0  0  0
    0.9909    1.0013    0.0000 C   0  0  3
    1.7109    0.7674    0.0000 C   0  0  0
    2.1558    1.3798    0.0000 O   0  0  0
    1.7109    1.9922    0.0000 N   0  0  0
    0.9909    1.7583    0.0000 C   0  0  0
    0.3785    2.2033    0.0000 O   0  0  0
  2  1  1
  2  6  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  2
M  END
> <Name>
Molecule9210

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
2

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
102.09194

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9211
  MOLSOFT 08121118112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.3785    1.1355    0.0000 C   0  0  0
    1.0341    1.5140    0.0000 N   0  0  0
    1.0341    2.2710    0.0000 C   0  0  0
    1.6897    1.1355    0.0000 C   0  0  0
    1.6897    0.3785    0.0000 N   0  0  0
    2.3452    1.5140    0.0000 N   0  0  0
    3.0008    1.1355    0.0000 C   0  0  0
    3.0008    0.3785    0.0000 N   0  0  0
    3.6564    1.5140    0.0000 N   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2  3
  4  6  1
  6  7  2
  7  8  1
  7  9  1
M  END
> <Name>
Molecule9211

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
4

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
129.16363

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9212
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    6.7495   -0.1004    0.0000 C   0  0  0
    7.4495    1.1120    0.0000 C   0  0  0
    8.8495    1.1120    0.0000 C   0  0  0
    9.5495   -0.1004    0.0000 C   0  0  0
    8.8495   -1.3129    0.0000 C   0  0  0
    7.4495   -1.3129    0.0000 C   0  0  0
    9.5495   -2.5253    0.0000 C   0  0  0
    8.8495   -3.7377    0.0000 O   0  0  0
   10.9495   -2.5253    0.0000 O   0  5  0
   10.9495   -0.1004    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  2
  1  6  1
  5  6  2
  5  7  1
  7  8  2
  7  9  1
  4  5  1
  4 10  1
M  CHG  1   9  -1
M  END
> <Name>
Molecule9212

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
10

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
137.1128

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9213
  MOLSOFT 08121118112D

 11 13  0  0  0  0  0  0  0  0999 V2000
    3.0452    0.3785    0.0000 N   0  0  0
    2.2967    0.9676    0.0000 C   0  0  0
    1.5938    0.6865    0.0000 C   0  0  0
    1.1069    1.2437    0.0000 C   0  0  0
    1.1069    1.9039    0.0000 C   0  0  0
    1.8098    2.1850    0.0000 C   0  0  0
    1.2043    2.6769    0.0000 C   0  0  0
    0.4711    2.4043    0.0000 C   0  0  0
    0.3785    1.6276    0.0000 C   0  0  0
    0.9663    1.1553    0.0000 C   0  0  0
    2.4047    1.7168    0.0000 C   0  0  0
  1  2  1
  2 10  1
  2 11  1
  2  3  1
  3  4  1
  4  9  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  8 10  1
  6 11  1
M  END
> <Name>
Molecule9213

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
11

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
151.24868

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9214
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.4760   -1.8774    0.0000 C   0  0  0
    4.1760   -0.6650    0.0000 C   0  0  0
    5.5760   -0.6650    0.0000 C   0  0  0
    6.2760   -1.8774    0.0000 C   0  0  0
    5.5760   -3.0898    0.0000 C   0  0  0
    4.1760   -3.0898    0.0000 C   0  0  0
    3.4760   -4.3023    0.0000 C   0  0  0
    4.1760   -5.5147    0.0000 N   0  0  0
    6.2760    0.5475    0.0000 C   0  0  0
    7.6760    0.5475    0.0000 O   0  0  0
    5.5760    1.7599    0.0000 O   0  0  0
  1  2  1
  2  3  1
  4  5  1
  1  6  1
  5  6  1
  6  7  1
  7  8  1
  3  4  1
  3  9  1
  9 10  2
  9 11  1
M  END
> <Name>
Molecule9214

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
12

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
157.21019

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9215
  MOLSOFT 08121118112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.3785    1.5140    0.0000 C   0  0  0
    1.0341    1.1355    0.0000 C   0  0  0
    1.0341    0.3785    0.0000 O   0  0  0
    1.6897    1.5140    0.0000 N   0  0  0
    2.3452    1.1355    0.0000 C   0  0  0
    3.0008    1.5140    0.0000 C   0  0  0
    3.6564    1.1355    0.0000 C   0  0  0
    4.3120    1.5140    0.0000 S   0  0  0
    3.9335    2.1696    0.0000 O   0  0  0
    4.9676    1.8925    0.0000 O   0  0  0
    4.6905    0.8584    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  8 10  2
  8 11  2
M  END
> <Name>
Molecule9215

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
13

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
181.21014

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9216
  MOLSOFT 08121118112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.1858   -3.0164    0.0000 C   0  0  0
    2.3983   -2.3164    0.0000 C   0  0  0
    3.6106   -3.0164    0.0000 C   0  0  0
    3.6106   -4.4164    0.0000 C   0  0  0
    2.3983   -5.1164    0.0000 C   0  0  0
    1.1858   -4.4164    0.0000 C   0  0  0
   -0.0267   -5.1164    0.0000 N   0  0  0
    4.8231   -5.1164    0.0000 O   0  0  0
    4.8231   -2.3164    0.0000 C   0  0  0
    4.8231   -0.9164    0.0000 O   0  0  0
    6.0355   -3.0164    0.0000 O   0  0  0
  1  2  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  1  6  1
  6  7  1
  4  8  1
  3  9  1
  9 10  2
  9 11  1
M  END
> <Name>
Molecule9216

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
17

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
153.13538

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9217
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.4620    2.8052    0.0000 N   0  0  0
    1.9486    2.2253    0.0000 C   0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    2.4352    1.3825    0.0000 C   0  0  0
    2.9218    1.9624    0.0000 C   0  0  0
    3.6673    1.8310    0.0000 O   0  0  0
    2.6628    2.6738    0.0000 O   0  0  0
    1.0341    1.8925    0.0000 C   0  0  0
    0.3785    1.5140    0.0000 C   0  0  0
    0.3785    0.7570    0.0000 C   0  0  0
    1.0341    0.3785    0.0000 C   0  0  0
    1.6897    0.7570    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3 12  1
  3  4  1
  4  5  1
  5  6  1
  5  7  2
  3  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
M  END
> <Name>
Molecule9217

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
19

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
171.23678

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9218
  MOLSOFT 08121118112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.2162    0.3785    0.0000 C   0  0  0
    2.2426    1.1350    0.0000 N   0  0  0
    1.6006    1.5362    0.0000 C   0  0  3
    1.3171    0.8343    0.0000 C   0  0  0
    0.8807    1.7701    0.0000 C   0  0  3
    0.8807    2.5271    0.0000 C   0  0  0
    1.6006    2.7610    0.0000 C   0  0  3
    0.8455    3.0437    0.0000 C   0  0  0
    0.3785    2.4009    0.0000 C   0  0  0
    2.0456    2.1486    0.0000 C   0  0  0
    2.6255    2.6352    0.0000 C   0  0  0
    2.6255    1.6620    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3 10  1
  3  4  1
  3  5  1
  5  9  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  7 10  1
 10 11  1
 10 12  1
M  END
> <Name>
Molecule9218

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
21

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
167.29113

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9219
  MOLSOFT 08121118112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.8725    1.9181    0.0000 C   0  0  0
    2.3659    2.4807    0.0000 C   0  0  0
    1.6255    2.3233    0.0000 C   0  0  3
    1.1190    2.8859    0.0000 C   0  0  0
    1.3529    3.6058    0.0000 N   0  0  0
    0.3785    2.7285    0.0000 O   0  0  0
    1.3916    1.6034    0.0000 N   0  0  0
    0.6716    1.3694    0.0000 C   0  0  0
    0.6716    0.6124    0.0000 C   0  0  0
    1.3916    0.3785    0.0000 C   0  0  0
    1.8365    0.9909    0.0000 C   0  0  0
    2.5935    0.9909    0.0000 O   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  4  6  2
  3  7  1
  7 11  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  2
M  END
> <Name>
Molecule9219

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
22

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
170.20896

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9220
  MOLSOFT 08121118112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.3785    4.0652    0.0000 C   0  0  0
    0.6124    3.3452    0.0000 C   0  0  0
    0.8464    2.6253    0.0000 C   0  0  0
    1.5868    2.4679    0.0000 N   0  0  0
    1.8207    1.7479    0.0000 C   0  0  3
    1.3758    1.1355    0.0000 C   0  0  0
    1.8207    0.5231    0.0000 C   0  0  0
    2.5407    0.7570    0.0000 C   0  0  0
    3.1963    0.3785    0.0000 C   0  0  0
    3.8518    0.7570    0.0000 C   0  0  0
    3.8518    1.5140    0.0000 C   0  0  0
    3.1963    1.8925    0.0000 C   0  0  0
    2.5407    1.5140    0.0000 C   0  0  0
  1  2  3
  2  3  1
  3  4  1
  5  4  1
  5 13  1
  5  6  1
  6  7  1
  7  8  1
  8 13  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
M  END
> <Name>
Molecule9220

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
23

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
171.23832

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9221
  MOLSOFT 08121118112D

 13 12  0  0  0  0  0  0  0  0999 V2000
   16.1560   -3.0723    0.0000 C   0  0  0
   14.7560   -3.0723    0.0000 C   0  0  0
   14.0560   -4.2847    0.0000 N   0  0  0
   16.8560   -1.8598    0.0000 C   0  0  0
   18.0685   -2.5598    0.0000 O   0  0  0
   15.6436   -1.1598    0.0000 P   0  0  0
   14.9436   -2.3723    0.0000 O   0  0  0
   15.7002    0.5122    0.0000 O   0  0  0
   14.4312   -0.4598    0.0000 O   0  0  0
   17.5560   -0.6474    0.0000 P   0  0  0
   16.6561    0.4251    0.0000 O   0  0  0
   18.7685   -1.3474    0.0000 O   0  0  0
   18.2560    0.5651    0.0000 O   0  0  0
  2  3  1
  1  2  1
  1  4  1
  4  5  1
  6  7  2
  6  8  1
  6  9  1
  4  6  1
  4 10  1
 10 11  2
 10 12  1
 10 13  1
M  END
> <Name>
Molecule9221

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
24

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
235.06946

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9222
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.3785    0.3785    0.0000 C   0  0  0
    1.0341    0.7570    0.0000 C   0  0  0
    1.6897    0.3785    0.0000 C   0  0  0
    1.0341    1.5140    0.0000 N   0  0  0
    1.6897    1.8925    0.0000 N   0  0  0
    1.6897    2.6495    0.0000 C   0  0  0
    1.0341    3.0280    0.0000 O   0  0  0
    2.3452    3.0280    0.0000 C   0  0  0
    3.0008    2.6495    0.0000 C   0  0  0
    3.6564    3.0280    0.0000 C   0  0  0
    3.6564    3.7850    0.0000 N   0  0  0
    3.0008    4.1635    0.0000 C   0  0  0
    2.3452    3.7850    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  2
  6  8  1
  8 13  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
M  END
> <Name>
Molecule9222

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
26

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
179.21901

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9223
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.3120    1.5140    0.0000 C   0  0  0
    3.6564    1.8925    0.0000 C   0  0  3
    3.6564    2.6495    0.0000 N   0  0  0
    3.0008    1.5140    0.0000 C   0  0  0
    2.3452    1.8925    0.0000 O   0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    1.0341    1.8925    0.0000 C   0  0  0
    1.0341    2.6495    0.0000 C   0  0  0
    0.3785    1.5140    0.0000 C   0  0  0
    0.3785    0.7570    0.0000 C   0  0  0
    1.0341    0.3785    0.0000 C   0  0  0
    1.6897    0.7570    0.0000 C   0  0  0
    2.3452    0.3785    0.0000 C   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6 12  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
M  END
> <Name>
Molecule9223

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
27

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
179.25878

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9224
  MOLSOFT 08121118112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.5316    0.3785    0.0000 C   0  0  0
    3.2977    1.0984    0.0000 C   0  0  0
    3.8042    1.6610    0.0000 O   0  0  0
    2.5572    1.2558    0.0000 N   0  0  0
    2.3233    1.9758    0.0000 C   0  0  0
    2.7683    2.5882    0.0000 N   0  0  0
    2.3233    3.2006    0.0000 N   0  0  0
    1.6034    2.9667    0.0000 C   0  0  0
    1.6034    2.2097    0.0000 S   0  0  0
    0.9909    3.4117    0.0000 S   0  0  0
    1.4359    4.0241    0.0000 N   0  0  0
    0.3785    3.8566    0.0000 O   0  0  0
    0.5460    2.7992    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  9  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  8 10  1
 10 11  1
 10 12  2
 10 13  2
M  END
> <Name>
Molecule9224

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
28

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
222.24544

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9225
  MOLSOFT 08121118112D

 13 15  0  0  0  0  0  0  0  0999 V2000
    0.3785    2.3781    0.0000 C   0  0  0
    1.2335    1.9215    0.0000 C   0  0  3
    1.9075    2.3185    0.0000 C   0  0  0
    2.5899    1.9404    0.0000 C   0  0  0
    1.9473    1.5404    0.0000 C   0  0  0
    1.9473    0.8019    0.0000 C   0  0  3
    1.3231    0.3797    0.0000 C   0  0  0
    1.2785    1.1407    0.0000 C   0  0  0
    2.6401    0.4272    0.0000 C   0  0  0
    3.2828    0.8272    0.0000 C   0  0  0
    4.1230    0.3785    0.0000 N   0  0  0
    3.2577    1.5838    0.0000 C   0  0  0
    2.0032    0.8953    0.0000 C   0  0  0
  1  2  1
  2  8  1
  2 13  1
  2  3  1
  3  4  1
  4 12  1
  4  5  1
  5  6  1
  6  7  1
  6  8  1
  6  9  1
  9 10  1
 10 11  1
 10 12  1
 10 13  1
M  END
> <Name>
Molecule9225

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
29

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
179.30184

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9226
  MOLSOFT 08121118112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.2037    3.4065    0.0000 N   0  0  0
    2.5481    3.0280    0.0000 C   0  0  0
    2.5481    2.2710    0.0000 C   0  0  0
    1.8925    1.8925    0.0000 C   0  0  0
    1.8925    1.1355    0.0000 C   0  0  0
    1.8925    0.3785    0.0000 O   0  0  0
    2.6495    1.1355    0.0000 P   0  0  0
    2.6495    1.8925    0.0000 O   0  0  0
    3.4065    1.1355    0.0000 O   0  0  0
    2.6495    0.3785    0.0000 O   0  0  0
    1.1355    1.1355    0.0000 P   0  0  0
    1.1355    1.8925    0.0000 O   0  0  0
    0.3785    1.1355    0.0000 O   0  0  0
    1.1355    0.3785    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  5  7  1
  7  8  1
  7  9  1
  7 10  2
  5 11  1
 11 12  1
 11 13  1
 11 14  2
M  END
> <Name>
Molecule9226

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
31

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
249.09604

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9227
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.2266    0.3785    0.0000 N   0  0  0
    3.3840    1.1190    0.0000 S   0  0  0
    4.1245    0.9616    0.0000 O   0  0  0
    3.5414    1.8594    0.0000 O   0  0  0
    2.6435    1.2763    0.0000 C   0  0  0
    2.4096    1.9963    0.0000 C   0  0  0
    2.8546    2.6087    0.0000 N   0  0  0
    2.4096    3.2211    0.0000 O   0  0  0
    1.6897    2.9872    0.0000 C   0  0  0
    1.0341    3.3657    0.0000 C   0  0  0
    0.3785    2.9872    0.0000 C   0  0  0
    0.3785    2.2302    0.0000 C   0  0  0
    1.0341    1.8517    0.0000 C   0  0  0
    1.6897    2.2302    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5  6  1
  6 14  1
  6  7  2
  7  8  1
  8  9  1
  9 14  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
M  END
> <Name>
Molecule9227

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
32

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
212.22571

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9228
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    7.8708   -3.8231    0.0000 C   0  0  0
    8.4066   -2.5297    0.0000 C   0  0  0
    9.7000   -1.9939    0.0000 C   0  0  0
   10.9934   -2.5297    0.0000 C   0  0  0
   11.5292   -3.8231    0.0000 N   0  0  0
   10.9934   -5.1166    0.0000 C   0  0  0
    9.7000   -5.6523    0.0000 C   0  0  0
    8.4066   -5.1166    0.0000 C   0  0  0
   12.9292   -3.8231    0.0000 C   0  0  0
   13.6292   -2.6107    0.0000 C   0  0  0
   15.0292   -2.6107    0.0000 N   0  0  0
   15.7292   -1.3983    0.0000 C   0  0  0
   15.0292   -0.1858    0.0000 N   0  0  0
   17.1292   -1.3983    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  6  7  1
  1  8  1
  7  8  1
  5  6  1
  5  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2  3
 12 14  1
M  END
> <Name>
Molecule9228

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
33

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
198.30847

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9229
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.3120    1.5140    0.0000 C   0  0  0
    3.6564    1.8925    0.0000 C   0  0  3
    3.6564    2.6495    0.0000 N   0  0  0
    3.0008    1.5140    0.0000 C   0  0  0
    3.0008    0.7570    0.0000 O   0  0  0
    2.3452    1.8925    0.0000 N   0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    1.0341    1.8925    0.0000 C   0  0  0
    1.0341    2.6495    0.0000 C   0  0  0
    0.3785    1.5140    0.0000 C   0  0  0
    0.3785    0.7570    0.0000 C   0  0  0
    1.0341    0.3785    0.0000 C   0  0  0
    1.6897    0.7570    0.0000 C   0  0  0
    2.3452    0.3785    0.0000 C   0  0  0
  2  1  1
  2  3  1
  2  4  1
  4  5  2
  4  6  1
  6  7  1
  7 13  2
  7  8  1
  8  9  1
  8 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
M  END
> <Name>
Molecule9229

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
35

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
192.25754

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9230
  MOLSOFT 08121118112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.3785    1.5140    0.0000 C   0  0  0
    1.0341    1.8925    0.0000 C   0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    2.3452    1.8925    0.0000 N   0  0  0
    3.0008    1.5140    0.0000 C   0  0  3
    3.0008    0.7570    0.0000 C   0  0  0
    3.6564    0.3785    0.0000 C   0  0  0
    4.3120    0.7570    0.0000 C   0  0  0
    5.0319    0.5231    0.0000 N   0  0  0
    5.4769    1.1355    0.0000 C   0  0  0
    6.2339    1.1355    0.0000 N   0  0  0
    5.0319    1.7479    0.0000 S   0  0  0
    4.3120    1.5140    0.0000 C   0  0  0
    3.6564    1.8925    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5 14  1
  5  6  1
  6  7  1
  7  8  1
  8 13  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  1
 13 14  1
M  END
> <Name>
Molecule9230

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
37

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
211.32708

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9231
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.8833    1.9181    0.0000 C   0  0  0
    3.3768    2.4807    0.0000 C   0  0  3
    3.6107    3.2006    0.0000 C   0  0  0
    4.3512    3.3580    0.0000 S   0  0  0
    2.6364    2.3233    0.0000 C   0  0  0
    2.1298    2.8859    0.0000 O   0  0  0
    2.4024    1.6034    0.0000 N   0  0  0
    2.8474    0.9909    0.0000 C   0  0  0
    2.4024    0.3785    0.0000 C   0  0  0
    1.6825    0.6124    0.0000 C   0  0  0
    1.6825    1.3694    0.0000 C   0  0  3
    1.0701    1.8144    0.0000 C   0  0  0
    0.3785    1.5065    0.0000 O   0  0  0
    1.1492    2.5672    0.0000 O   0  0  0
  2  1  1
  2  3  1
  3  4  1
  2  5  1
  5  6  2
  5  7  1
 11  7  1
  7  8  1
  8  9  1
  9 10  1
 11 10  1
 11 12  1
 12 13  1
 12 14  2
M  END
> <Name>
Molecule9231

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
39

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
217.2853

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9232
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3452    5.6775    0.0000 C   0  0  0
    2.3452    4.9205    0.0000 C   0  0  0
    2.3452    4.1635    0.0000 C   0  0  0
    1.6897    3.7850    0.0000 N   0  0  0
    1.0341    4.1635    0.0000 C   0  0  0
    1.6897    3.0280    0.0000 C   0  0  3
    2.3452    2.6495    0.0000 C   0  0  0
    1.0341    2.6495    0.0000 C   0  0  0
    1.0341    1.8925    0.0000 C   0  0  0
    0.3785    1.5140    0.0000 C   0  0  0
    0.3785    0.7570    0.0000 C   0  0  0
    1.0341    0.3785    0.0000 C   0  0  0
    1.6897    0.7570    0.0000 C   0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
  1  2  3
  2  3  1
  3  4  1
  4  5  1
  6  4  1
  6  7  1
  6  8  1
  8  9  1
  9 14  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
M  END
> <Name>
Molecule9232

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
40

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
187.28078

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9233
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    5.2834    2.8353    0.0000 N   0  0  0
    4.8384    2.2228    0.0000 C   0  0  0
    5.1463    1.5313    0.0000 N   0  0  0
    4.0856    2.3020    0.0000 N   0  0  0
    3.6406    1.6895    0.0000 C   0  0  0
    2.8877    1.7687    0.0000 C   0  0  3
    2.5092    2.4242    0.0000 C   0  0  0
    1.7688    2.2669    0.0000 O   0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    1.0341    1.8925    0.0000 C   0  0  0
    0.3785    1.5140    0.0000 C   0  0  0
    0.3785    0.7570    0.0000 C   0  0  0
    1.0341    0.3785    0.0000 C   0  0  0
    1.6897    0.7570    0.0000 C   0  0  0
    2.3812    1.2061    0.0000 O   0  0  0
  1  2  2  3
  2  3  1
  2  4  1
  4  5  1
  6  5  1
  6 15  1
  6  7  1
  7  8  1
  8  9  1
  9 14  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
  9 15  1
M  END
> <Name>
Molecule9233

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
42

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
213.27676

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9234
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.0008    3.7850    0.0000 N   0  0  0
    3.0008    3.0280    0.0000 C   0  0  0
    2.3452    2.6495    0.0000 C   0  0  0
    2.3452    1.8925    0.0000 C   0  0  0
    3.0008    1.5140    0.0000 N   0  0  0
    3.6564    1.8925    0.0000 C   0  0  0
    4.3120    1.5140    0.0000 N   0  0  0
    3.6564    2.6495    0.0000 N   0  3  0
    4.3120    3.0280    0.0000 O   0  5  0
    1.6897    1.5140    0.0000 N   0  0  0
    1.0341    1.8925    0.0000 C   0  0  0
    0.3785    1.5140    0.0000 C   0  0  0
    0.3785    0.7570    0.0000 C   0  0  0
    1.0341    0.3785    0.0000 C   0  0  0
    1.6897    0.7570    0.0000 C   0  0  0
  1  2  1
  2  8  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  4 10  1
 10 15  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
M  CHG  2   8   1   9  -1
M  END
> <Name>
Molecule9234

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
43

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
209.2483

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9235
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    5.6541    0.1000    0.0000 C   0  0  0
    6.3541    1.3124    0.0000 C   0  0  0
    7.7541    1.3124    0.0000 C   0  0  3
    8.5770    2.4451    0.0000 C   0  0  3
    9.9085    2.0124    0.0000 C   0  0  0
    9.9085    0.6124    0.0000 O   0  0  0
    8.5770    0.1798    0.0000 C   0  0  0
    8.1444   -1.1517    0.0000 O   0  0  0
    8.1444    3.7766    0.0000 C   0  0  0
    6.7750    4.0676    0.0000 C   0  0  0
    5.7346    3.1308    0.0000 C   0  0  0
    4.5222    3.8308    0.0000 N   0  0  0
    4.8132    5.2003    0.0000 C   0  0  0
    6.2056    5.3466    0.0000 N   0  0  0
    6.9056    6.5590    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  5  6  1
  3  7  1
  6  7  1
  7  8  2
  4  5  1
  4  9  1
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 10 14  1
 13 14  1
 14 15  1
M  END
> <Name>
Molecule9235

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
45

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
208.25693

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9236
  MOLSOFT 08121118112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6564    4.5420    0.0000 C   0  0  0
    3.6564    3.7850    0.0000 C   0  0  0
    3.0008    3.4065    0.0000 C   0  0  0
    3.0008    2.6495    0.0000 C   0  0  0
    2.3452    2.2710    0.0000 N   0  0  0
    1.6897    2.6495    0.0000 C   0  0  0
    1.0341    2.2710    0.0000 C   0  0  3
    0.3785    2.6495    0.0000 O   0  0  0
    1.0341    1.5140    0.0000 C   0  0  3
    0.3785    1.1355    0.0000 O   0  0  0
    1.6897    1.1355    0.0000 C   0  0  3
    1.6897    0.3785    0.0000 O   0  0  0
    2.3452    1.5140    0.0000 C   0  0  3
    3.0008    1.1355    0.0000 C   0  0  0
    3.0008    0.3785    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
 13  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  1
  9 11  1
 11 12  1
 11 13  1
 13 14  1
 14 15  1
M  END
> <Name>
Molecule9236

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
46

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
219.27804

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9237
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.0008    2.6495    0.0000 C   0  0  0
    3.0008    1.8925    0.0000 C   0  0  3
    3.6564    1.5140    0.0000 C   0  0  0
    3.7355    0.7611    0.0000 C   0  0  0
    4.4760    0.6038    0.0000 N   0  0  0
    4.8545    1.2593    0.0000 C   0  0  0
    4.3480    1.8219    0.0000 N   0  0  0
    2.3452    1.5140    0.0000 C   0  0  0
    2.3452    0.7570    0.0000 C   0  0  0
    1.6897    0.3785    0.0000 C   0  0  0
    1.0341    0.7570    0.0000 C   0  0  0
    1.0341    1.5140    0.0000 C   0  0  0
    0.3785    1.8925    0.0000 C   0  0  0
    1.6897    1.8925    0.0000 C   0  0  0
    1.6897    2.6495    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  7  1
  3  4  2
  4  5  1
  5  6  1
  6  7  2
  2  8  1
  8 14  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 12 14  2
 14 15  1
M  END
> <Name>
Molecule9237

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
48

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
200.27954

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9238
  MOLSOFT 08121118112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    5.5783    1.1355    0.0000 N   0  0  0
    4.8213    1.1355    0.0000 C   0  0  0
    4.3764    0.5231    0.0000 N   0  0  0
    3.6564    0.7570    0.0000 C   0  0  0
    3.0008    0.3785    0.0000 C   0  0  0
    2.3452    0.7570    0.0000 C   0  0  0
    2.3452    1.5140    0.0000 C   0  0  0
    3.0008    1.8925    0.0000 C   0  0  0
    3.6564    1.5140    0.0000 C   0  0  0
    4.3764    1.7479    0.0000 S   0  0  0
    1.6897    1.8925    0.0000 O   0  0  0
    1.0341    1.5140    0.0000 C   0  0  0
    1.4126    0.8584    0.0000 F   0  0  0
    0.3785    1.1355    0.0000 F   0  0  0
    0.6556    2.1696    0.0000 F   0  0  0
  1  2  1
  2 10  1
  2  3  2
  3  4  1
  4  9  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
  7 11  1
 11 12  1
 12 13  1
 12 14  1
 12 15  1
M  END
> <Name>
Molecule9238

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
50

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
234.1983

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9239
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    5.5783    1.8925    0.0000 O   0  0  0
    4.8213    1.8925    0.0000 C   0  0  0
    4.3764    1.2801    0.0000 C   0  0  0
    3.6564    1.5140    0.0000 N   0  0  0
    3.0008    1.1355    0.0000 C   0  0  0
    2.3452    1.5140    0.0000 C   0  0  0
    1.6897    1.1355    0.0000 C   0  0  0
    1.6897    0.3785    0.0000 Cl  0  0  0
    1.0341    1.5140    0.0000 C   0  0  0
    0.3785    1.1355    0.0000 Cl  0  0  0
    1.0341    2.2710    0.0000 C   0  0  0
    1.6897    2.6495    0.0000 C   0  0  0
    2.3452    2.2710    0.0000 C   0  0  0
    3.0008    2.6495    0.0000 N   0  0  0
    3.6564    2.2710    0.0000 C   0  0  0
    4.3764    2.5049    0.0000 N   0  0  0
  1  2  2
  2 16  1
  2  3  1
  3  4  1
  4 15  1
  4  5  1
  5  6  1
  6 13  2
  6  7  1
  7  8  1
  7  9  2
  9 10  1
  9 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  2
 15 16  1
M  END
> <Name>
Molecule9239

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
51

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
256.08808

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9240
  MOLSOFT 08121118112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.3785    1.8925    0.0000 Cl  0  0  0
    1.0341    1.5140    0.0000 C   0  0  0
    1.0341    0.7570    0.0000 C   0  0  0
    1.6897    0.3785    0.0000 C   0  0  0
    2.3452    0.7570    0.0000 C   0  0  0
    3.0652    0.5231    0.0000 N   0  0  0
    3.5101    1.1355    0.0000 S   0  0  0
    3.0652    1.7479    0.0000 N   0  0  0
    2.3452    1.5140    0.0000 C   0  0  0
    1.6897    1.8925    0.0000 C   0  0  0
    1.6897    2.6495    0.0000 N   0  0  0
    2.3452    3.0280    0.0000 C   0  0  0
    3.0368    2.7201    0.0000 N   0  0  0
    3.5433    3.2827    0.0000 C   0  0  0
    3.1648    3.9382    0.0000 C   0  0  0
    2.4244    3.7809    0.0000 N   0  0  0
  1  2  1
  2 10  2
  2  3  1
  3  4  2
  4  5  1
  5  9  1
  5  6  2
  6  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 16  1
 12 13  2
 13 14  1
 14 15  1
 15 16  1
M  END
> <Name>
Molecule9240

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
52

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
253.71131

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9241
  MOLSOFT 08121118112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.3120    3.7850    0.0000 N   0  0  0
    3.6564    3.4065    0.0000 C   0  0  0
    3.0008    3.7850    0.0000 N   0  0  0
    2.3452    3.4065    0.0000 N   0  0  0
    2.3452    2.6495    0.0000 C   0  0  0
    3.0008    2.2710    0.0000 C   0  0  0
    3.0008    1.5140    0.0000 N   0  0  0
    3.6564    2.6495    0.0000 N   0  0  0
    1.6897    2.2710    0.0000 C   0  0  0
    1.0341    2.6495    0.0000 C   0  0  0
    0.3785    2.2710    0.0000 C   0  0  0
    0.3785    1.5140    0.0000 C   0  0  0
    1.0341    1.1355    0.0000 C   0  0  0
    1.0341    0.3785    0.0000 Cl  0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    2.3452    1.1355    0.0000 Cl  0  0  0
  1  2  1
  2  8  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  6  8  2
  5  9  1
  9 15  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  1
M  END
> <Name>
Molecule9241

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
56

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
256.09137

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
2

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9242
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    5.4424   -1.7549    0.0000 C   0  0  0
    6.1424   -0.5424    0.0000 C   0  0  0
    7.5424   -0.5424    0.0000 C   0  0  0
    8.2424   -1.7549    0.0000 C   0  0  0
    7.5424   -2.9673    0.0000 N   0  0  0
    6.1424   -2.9673    0.0000 C   0  0  0
    8.2424    0.6700    0.0000 C   0  0  0
    7.5424    1.8825    0.0000 C   0  0  0
    8.7548    2.5825    0.0000 O   0  0  0
    6.3299    1.1825    0.0000 P   0  0  0
    7.0299   -0.0300    0.0000 O   0  0  0
    5.6299    2.3949    0.0000 O   0  0  0
    5.1175    0.4825    0.0000 O   0  0  0
    6.8424    3.0949    0.0000 P   0  0  0
    8.0548    3.7949    0.0000 O   0  0  0
    5.4636    2.8518    0.0000 O   0  0  0
    6.1424    4.3073    0.0000 O   0  0  0
  1  2  2
  2  3  1
  4  5  1
  1  6  1
  5  6  2
  3  4  2
  3  7  1
  7  8  1
  8  9  1
 10 11  2
 10 12  1
 10 13  1
  8 10  1
  8 14  1
 14 15  2
 14 16  1
 14 17  1
M  END
> <Name>
Molecule9242

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
57

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
283.11226

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9243
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.8213    0.3785    0.0000 Cl  0  0  0
    4.8213    1.1355    0.0000 C   0  0  0
    5.4769    1.5140    0.0000 C   0  0  0
    5.4769    2.2710    0.0000 C   0  0  0
    4.8213    2.6495    0.0000 C   0  0  0
    4.1657    2.2710    0.0000 C   0  0  0
    4.1657    1.5140    0.0000 C   0  0  0
    3.5101    1.1355    0.0000 C   0  0  0
    2.8546    1.5140    0.0000 N   0  0  0
    2.8546    2.2710    0.0000 C   0  0  0
    2.1990    2.6495    0.0000 C   0  0  0
    1.5434    2.2710    0.0000 C   0  0  0
    0.8235    2.5049    0.0000 S   0  0  0
    0.3785    1.8925    0.0000 C   0  0  0
    0.8235    1.2801    0.0000 C   0  0  0
    1.5434    1.5140    0.0000 C   0  0  0
    2.1990    1.1355    0.0000 C   0  0  0
  1  2  1
  2  7  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 17  1
  9 10  1
 10 11  1
 11 12  1
 12 16  2
 12 13  1
 13 14  1
 14 15  2
 15 16  1
 16 17  1
M  END
> <Name>
Molecule9243

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
58

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
263.78566

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9244
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.4134    4.9205    0.0000 C   0  0  0
    3.6564    4.9205    0.0000 C   0  0  0
    3.6564    5.6775    0.0000 C   0  0  0
    2.8994    4.9205    0.0000 C   0  0  0
    3.6564    4.1635    0.0000 N   0  0  0
    3.0008    3.7850    0.0000 C   0  0  0
    3.0008    3.0280    0.0000 C   0  0  3
    3.6564    2.6495    0.0000 O   0  0  0
    2.3452    2.6495    0.0000 C   0  0  0
    1.6897    3.0280    0.0000 C   0  0  0
    1.0341    2.6495    0.0000 C   0  0  0
    1.0341    1.8925    0.0000 C   0  0  0
    0.3785    1.5140    0.0000 O   0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    1.6897    0.7570    0.0000 C   0  0  0
    1.0341    0.3785    0.0000 O   0  0  0
    2.3452    1.8925    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 17  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  1
 15 16  1
 14 17  2
M  END
> <Name>
Molecule9244

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
62

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
239.31073

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9245
  MOLSOFT 08121118112D

 17 19  0  0  0  0  0  0  0  0999 V2000
   13.3360   -2.9995    0.0000 C   0  0  0
   14.7360   -2.9995    0.0000 C   0  0  0
   15.4360   -1.7871    0.0000 C   0  0  0
   16.8360   -1.7871    0.0000 C   0  0  0
   17.5360   -2.9995    0.0000 C   0  0  0
   16.8360   -4.2120    0.0000 N   0  0  0
   15.4360   -4.2120    0.0000 C   0  0  0
   14.7360   -5.4244    0.0000 N   0  0  0
   15.4360   -6.6368    0.0000 C   0  0  0
   16.8360   -6.6368    0.0000 C   0  0  0
   17.5360   -5.4244    0.0000 C   0  0  0
   18.9360   -5.4244    0.0000 O   0  0  0
   17.5360   -7.8493    0.0000 C   0  0  0
   18.9283   -7.9956    0.0000 N   0  0  0
   19.2194   -9.3650    0.0000 N   0  0  0
   18.0070  -10.0650    0.0000 N   0  0  0
   16.9666   -9.1282    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  2  7  1
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  6 11  1
 11 12  2
 10 11  1
 10 13  1
 13 14  1
 14 15  2
 15 16  1
 13 17  2
 16 17  1
M  END
> <Name>
Molecule9245

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
64

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
228.21012

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9246
  MOLSOFT 08121118112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    5.8810    1.8184    0.0000 C   0  0  0
    5.1406    1.9758    0.0000 N   0  0  0
    4.6340    1.4132    0.0000 C   0  0  0
    3.8936    1.5706    0.0000 N   0  0  0
    3.6596    2.2906    0.0000 C   0  0  0
    2.9192    2.4480    0.0000 C   0  0  0
    2.6853    3.1679    0.0000 S   0  0  0
    1.9448    3.3253    0.0000 C   0  0  0
    1.7109    4.0452    0.0000 C   0  0  0
    2.1558    4.6577    0.0000 N   0  0  0
    1.7109    5.2701    0.0000 C   0  0  0
    0.9909    5.0362    0.0000 N   0  0  0
    0.9909    4.2792    0.0000 C   0  0  0
    0.3785    3.8342    0.0000 C   0  0  0
    4.8679    0.6933    0.0000 N   0  0  0
    5.6084    0.5359    0.0000 C   0  0  0
    6.3489    0.3785    0.0000 N   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 13  2
  9 10  1
 10 11  1
 11 12  2
 12 13  1
 13 14  1
  3 15  1
 15 16  1
 16 17  3
M  END
> <Name>
Molecule9246

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
69

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
252.33923

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9247
  MOLSOFT 08121118112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.9185    2.0680    0.0000 C   0  0  0
    6.1657    2.1472    0.0000 C   0  0  0
    5.6591    1.5846    0.0000 C   0  0  0
    4.9676    1.8925    0.0000 C   0  0  0
    5.0467    2.6454    0.0000 N   0  0  0
    5.7872    2.8027    0.0000 O   0  0  0
    4.3120    1.5140    0.0000 C   0  0  0
    4.3120    0.7570    0.0000 O   0  0  0
    3.6564    1.8925    0.0000 N   0  0  0
    3.0008    1.5140    0.0000 N   0  0  0
    2.3452    1.8925    0.0000 C   0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    1.0341    1.8925    0.0000 C   0  0  0
    0.3785    1.5140    0.0000 C   0  0  0
    0.3785    0.7570    0.0000 C   0  0  0
    1.0341    0.3785    0.0000 C   0  0  0
    1.6897    0.7570    0.0000 C   0  0  0
  1  2  1
  2  6  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  4  7  1
  7  8  2
  7  9  1
  9 10  1
 10 11  1
 11 12  1
 12 17  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
M  END
> <Name>
Molecule9247

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
70

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
231.25052

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9248
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.0008    2.6495    0.0000 O   0  0  0
    3.0008    1.8925    0.0000 C   0  0  0
    3.6564    1.5140    0.0000 N   0  0  0
    4.3120    1.8925    0.0000 C   0  0  0
    4.9676    1.5140    0.0000 C   0  0  0
    5.6231    1.8925    0.0000 N   0  0  0
    6.2787    1.5140    0.0000 C   0  0  0
    6.9343    1.8925    0.0000 C   0  0  0
    6.9343    2.6495    0.0000 O   0  0  0
    6.2787    3.0280    0.0000 C   0  0  0
    5.6231    2.6495    0.0000 C   0  0  0
    2.3452    1.5140    0.0000 C   0  0  0
    1.6897    1.8925    0.0000 C   0  0  0
    1.0341    1.5140    0.0000 C   0  0  0
    1.0341    0.7570    0.0000 C   0  0  0
    0.3785    0.3785    0.0000 Cl  0  0  0
    1.6897    0.3785    0.0000 C   0  0  0
    2.3452    0.7570    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6 11  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
  2 12  1
 12 18  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  2
M  END
> <Name>
Molecule9248

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
72

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
268.73928

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9249
  MOLSOFT 08121118112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.3785    1.8925    0.0000 C   0  0  0
    1.0341    1.5140    0.0000 C   0  0  0
    1.0341    0.7570    0.0000 C   0  0  0
    1.6897    0.3785    0.0000 C   0  0  0
    2.3452    0.7570    0.0000 C   0  0  0
    3.0008    0.3785    0.0000 C   0  0  0
    2.3452    1.5140    0.0000 C   0  0  0
    1.6897    1.8925    0.0000 C   0  0  0
    3.0008    1.8925    0.0000 O   0  0  0
    3.0008    2.6495    0.0000 C   0  0  0
    3.6564    3.0280    0.0000 C   0  0  0
    3.6564    3.7850    0.0000 C   0  0  0
    4.3120    4.1635    0.0000 C   0  0  0
    4.6905    3.5079    0.0000 C   0  0  0
    3.9335    4.8191    0.0000 C   0  0  0
    4.9676    4.5420    0.0000 C   0  0  0
    5.6231    4.1635    0.0000 O   0  0  0
    4.9676    5.2990    0.0000 O   0  0  0
  1  2  1
  2  8  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  5  7  1
  7  8  2
  7  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 13 15  1
 13 16  1
 16 17  1
 16 18  2
M  END
> <Name>
Molecule9249

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
82

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
250.33338

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9250
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    8.0113   -1.9080    0.0000 C   0  0  0
    9.4113   -1.9080    0.0000 C   0  0  0
   10.1113   -0.6956    0.0000 C   0  0  0
   11.5113   -0.6956    0.0000 C   0  0  0
   12.2113   -1.9080    0.0000 C   0  0  0
   11.5113   -3.1205    0.0000 C   0  0  0
   10.1113   -3.1205    0.0000 C   0  0  0
   12.2113    0.5168    0.0000 N   0  0  0
   11.5113    1.7293    0.0000 C   0  0  0
   10.1113    1.7293    0.0000 C   0  0  0
    9.4113    2.9417    0.0000 C   0  0  0
   10.1113    4.1541    0.0000 C   0  0  0
   11.5113    4.1541    0.0000 C   0  0  0
   12.2113    2.9417    0.0000 C   0  0  0
   13.6113    2.9417    0.0000 C   0  0  0
   14.3113    1.7293    0.0000 O   0  0  0
   14.3113    4.1541    0.0000 O   0  0  0
    9.4113    0.5168    0.0000 C   0  0  0
  1  2  1
  2  3  2
  5  6  1
  2  7  1
  6  7  2
  4  5  2
  4  8  1
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  9 14  1
 13 14  2
 14 15  1
 15 16  2
 15 17  1
  3  4  1
  3 18  1
M  END
> <Name>
Molecule9250

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
83

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
241.2851

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9251
  MOLSOFT 08121118112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.0008    4.1635    0.0000 O   0  0  0
    3.6564    3.7850    0.0000 C   0  0  0
    4.3120    4.1635    0.0000 O   0  0  0
    3.6564    3.0280    0.0000 C   0  0  0
    3.0008    2.6495    0.0000 C   0  0  0
    3.0008    1.8925    0.0000 C   0  0  0
    3.6564    1.5140    0.0000 C   0  0  0
    4.3120    1.8925    0.0000 C   0  0  0
    4.3120    2.6495    0.0000 C   0  0  0
    4.9676    3.0280    0.0000 O   0  0  0
    2.3452    1.5140    0.0000 C   0  0  0
    1.6897    1.8925    0.0000 C   0  0  0
    1.0341    1.5140    0.0000 C   0  0  0
    1.0341    0.7570    0.0000 C   0  0  0
    0.3785    0.3785    0.0000 F   0  0  0
    1.6897    0.3785    0.0000 C   0  0  0
    2.3452    0.7570    0.0000 C   0  0  0
    3.0008    0.3785    0.0000 F   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  9  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
  6 11  1
 11 17  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 17 18  1
M  END
> <Name>
Molecule9251

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
84

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
250.19762

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9252
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.0341    4.1635    0.0000 N   0  0  0
    1.6897    3.7850    0.0000 C   0  0  0
    2.3452    4.1635    0.0000 O   0  0  0
    1.6897    3.0280    0.0000 C   0  0  0
    2.3452    2.6495    0.0000 S   0  0  0
    3.0008    3.0280    0.0000 O   0  0  0
    2.3452    1.8925    0.0000 C   0  0  0
    3.0008    1.5140    0.0000 C   0  0  0
    3.0008    0.7570    0.0000 C   0  0  0
    3.6564    0.3785    0.0000 C   0  0  0
    4.3120    0.7570    0.0000 C   0  0  0
    4.3120    1.5140    0.0000 C   0  0  0
    3.6564    1.8925    0.0000 C   0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    1.0341    1.8925    0.0000 C   0  0  0
    0.3785    1.5140    0.0000 C   0  0  0
    0.3785    0.7570    0.0000 C   0  0  0
    1.0341    0.3785    0.0000 C   0  0  0
    1.6897    0.7570    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8 13  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  7 14  1
 14 19  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
M  END
> <Name>
Molecule9252

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
85

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
273.3501

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9253
  MOLSOFT 08121118112D

 19 22  0  0  0  0  0  0  0  0999 V2000
    4.1617    3.0857    0.0000 N   0  0  0
    3.4078    3.0179    0.0000 C   0  0  0
    2.9097    3.5880    0.0000 N   0  0  0
    2.2137    3.2904    0.0000 C   0  0  0
    2.2815    2.5365    0.0000 C   0  0  3
    1.6897    2.0645    0.0000 C   0  0  0
    1.0341    2.4430    0.0000 C   0  0  0
    0.3785    2.0645    0.0000 C   0  0  0
    0.3785    1.3075    0.0000 C   0  0  0
    1.0341    0.9290    0.0000 C   0  0  0
    1.6897    1.3075    0.0000 C   0  0  0
    2.2815    0.8355    0.0000 C   0  0  0
    3.0195    1.0040    0.0000 C   0  0  0
    3.4460    0.3785    0.0000 C   0  0  0
    4.2008    0.4351    0.0000 C   0  0  0
    4.5293    1.1171    0.0000 C   0  0  0
    4.1029    1.7426    0.0000 C   0  0  0
    3.3480    1.6860    0.0000 C   0  0  0
    3.0195    2.3680    0.0000 N   0  0  0
  1  2  1
  2 19  1
  2  3  2
  3  4  1
  5  4  1
  5 19  1
  5  6  1
  6 11  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 18  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
M  END
> <Name>
Molecule9253

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
89

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
249.3104

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9254
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8374    0.5496    0.0000 C   0  0  0
    4.1380    0.8393    0.0000 C   0  0  0
    3.5375    0.3785    0.0000 C   0  0  0
    4.0392    1.5899    0.0000 C   0  0  0
    3.3399    1.8795    0.0000 C   0  0  3
    2.7393    1.4187    0.0000 N   0  0  0
    2.0399    1.7084    0.0000 C   0  0  0
    2.8381    0.6682    0.0000 C   0  0  0
    3.2411    2.6301    0.0000 C   0  0  0
    3.9723    2.4341    0.0000 C   0  0  0
    4.1682    3.1654    0.0000 C   0  0  0
    3.4370    3.3613    0.0000 C   0  0  0
    2.3452    2.1129    0.0000 C   0  0  0
    1.6897    2.4914    0.0000 C   0  0  0
    1.0341    2.1129    0.0000 C   0  0  0
    1.0341    1.3559    0.0000 C   0  0  0
    0.3785    0.9774    0.0000 Cl  0  0  0
    1.6897    0.9774    0.0000 C   0  0  0
    2.3452    1.3559    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  5  4  1
  5  6  1
  6  7  1
  6  8  1
  5  9  1
  9 12  1
  9 10  1
 10 11  1
 11 12  1
  9 13  1
 13 19  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 16 18  1
 18 19  2
M  END
> <Name>
Molecule9254

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
90

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
279.84804

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9255
  MOLSOFT 08121118112D

 19 18  0  0  0  0  0  0  0  0999 V2000
   11.3637   -3.2477    0.0000 C   0  0  0
   12.0637   -2.0352    0.0000 C   0  0  0
   13.4637   -2.0352    0.0000 C   0  0  0
   14.1637   -0.8228    0.0000 C   0  0  0
   15.5637   -0.8228    0.0000 C   0  0  0
   16.2637    0.3896    0.0000 N   0  0  0
   15.5637    1.6021    0.0000 C   0  0  0
   17.6637    0.3896    0.0000 C   0  0  0
   18.3637    1.6021    0.0000 C   0  0  0
   19.7637    1.6021    0.0000 C   0  0  0
   19.7637    3.0021    0.0000 O   0  0  0
   19.7637    0.2021    0.0000 P   0  0  0
   21.1637    0.2021    0.0000 O   0  0  0
   18.3637    0.2021    0.0000 O   0  0  0
   19.7637   -1.1979    0.0000 O   0  0  0
   21.1637    1.6021    0.0000 P   0  0  0
   21.1637    3.0021    0.0000 O   0  0  0
   21.6426    0.2865    0.0000 O   0  0  0
   22.5637    1.6021    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  6  8  1
  8  9  1
  9 10  1
 10 11  1
 12 13  2
 12 14  1
 12 15  1
 10 12  1
 10 16  1
 16 17  2
 16 18  1
 16 19  1
M  END
> <Name>
Molecule9255

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
97

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
319.22894

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9256
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.3785    0.3785    0.0000 C   0  0  0
    1.0341    0.7570    0.0000 C   0  0  0
    1.0341    1.5140    0.0000 C   0  0  0
    1.6897    1.8925    0.0000 N   0  0  0
    2.3452    1.5140    0.0000 C   0  0  0
    2.3452    0.7570    0.0000 C   0  0  0
    3.0008    0.3785    0.0000 C   0  0  0
    1.6897    2.6495    0.0000 C   0  0  0
    2.3452    3.0280    0.0000 C   0  0  0
    2.3452    3.7850    0.0000 C   0  0  0
    1.6897    4.1635    0.0000 C   0  0  0
    1.6897    4.9205    0.0000 C   0  0  0
    2.3452    5.2990    0.0000 C   0  0  0
    3.0008    4.9205    0.0000 C   0  0  0
    3.7208    5.1544    0.0000 N   0  0  0
    4.1657    4.5420    0.0000 C   0  0  0
    4.9227    4.5420    0.0000 O   0  0  0
    3.7208    3.9296    0.0000 C   0  0  0
    3.0008    4.1635    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  4  8  1
  8  9  1
  9 10  1
 10 19  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 19  1
 14 15  1
 15 16  1
 16 17  2
 16 18  1
 18 19  1
M  END
> <Name>
Molecule9256

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
98

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
260.37456

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9257
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.3785    2.6495    0.0000 C   0  0  0
    0.3785    1.8925    0.0000 O   0  0  0
    1.0341    1.5140    0.0000 C   0  0  0
    1.0341    0.7570    0.0000 C   0  0  0
    1.6897    0.3785    0.0000 C   0  0  0
    2.3452    0.7570    0.0000 C   0  0  0
    2.3452    1.5140    0.0000 C   0  0  0
    1.6897    1.8925    0.0000 C   0  0  0
    3.0008    1.8925    0.0000 C   0  0  3
    3.0008    1.1355    0.0000 O   0  0  0
    3.6564    1.5140    0.0000 C   0  0  0
    4.3120    1.8925    0.0000 C   0  0  0
    4.3120    2.6495    0.0000 C   0  0  0
    3.6564    3.0280    0.0000 C   0  0  0
    3.0008    2.6495    0.0000 C   0  0  3
    2.3452    3.0280    0.0000 C   0  0  0
    2.3452    3.7850    0.0000 N   0  0  0
    3.0008    4.1635    0.0000 C   0  0  0
    1.6897    4.1635    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  8  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  9  7  1
  9 15  1
  9 10  1
  9 11  1
 11 12  1
 12 13  1
 13 14  1
 15 14  1
 15 16  1
 16 17  1
 17 18  1
 17 19  1
M  END
> <Name>
Molecule9257

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
103

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
263.3752

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9258
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.4841    3.8075    0.0000 C   0  0  0
    5.0467    3.3009    0.0000 C   0  0  0
    5.7872    3.4583    0.0000 O   0  0  0
    6.1657    2.8027    0.0000 N   0  0  0
    5.6591    2.2402    0.0000 C   0  0  0
    4.9676    2.5481    0.0000 C   0  0  0
    4.3120    2.1696    0.0000 C   0  0  0
    4.3120    1.4126    0.0000 O   0  0  0
    3.6564    2.5481    0.0000 N   0  0  0
    3.0008    2.1696    0.0000 C   0  0  0
    2.3452    2.5481    0.0000 C   0  0  0
    1.6897    2.1696    0.0000 C   0  0  0
    1.6897    1.4126    0.0000 C   0  0  0
    2.3452    1.0341    0.0000 C   0  0  0
    3.0008    1.4126    0.0000 C   0  0  0
    1.0341    1.0341    0.0000 C   0  0  0
    0.6556    1.6897    0.0000 F   0  0  0
    0.3785    0.6556    0.0000 F   0  0  0
    1.4126    0.3785    0.0000 F   0  0  0
  1  2  1
  2  6  2
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 10  1
 10 15  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 13 16  1
 16 17  1
 16 18  1
 16 19  1
M  END
> <Name>
Molecule9258

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
105

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
270.20726

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9259
  MOLSOFT 08121118112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.1289    0.5605    0.0000 C   0  0  0
    3.5289    0.5605    0.0000 C   0  0  0
    4.2289    1.7730    0.0000 C   0  0  0
    5.6289    1.7730    0.0000 C   0  0  0
    6.3289    0.5605    0.0000 C   0  0  0
    5.6289   -0.6519    0.0000 C   0  0  0
    4.2289   -0.6519    0.0000 C   0  0  0
    3.5289   -1.8643    0.0000 O   0  0  0
    4.2289   -3.0768    0.0000 C   0  0  3
    3.5289   -4.2892    0.0000 C   0  0  0
    4.2289   -5.5017    0.0000 C   0  0  0
    3.5289   -6.7141    0.0000 N   0  0  0
    4.2289   -7.9265    0.0000 C   0  0  0
    5.6289   -3.0768    0.0000 C   0  0  0
    6.3289   -1.8643    0.0000 C   0  0  0
    7.7289   -1.8643    0.0000 C   0  0  0
    8.4289   -3.0768    0.0000 C   0  0  0
    7.7289   -4.2892    0.0000 C   0  0  0
    6.3289   -4.2892    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  2  7  1
  6  7  2
  7  8  1
  9  8  1
 10 11  1
 11 12  1
 12 13  1
  9 10  1
  9 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 14 19  1
 18 19  2
M  END
> <Name>
Molecule9259

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
106

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
255.35474

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9260
  MOLSOFT 08121118112D

 20 20  0  0  0  0  0  0  0  0999 V2000
    5.1315    7.6175    0.0000 N   0  0  0
    4.8976    6.8976    0.0000 C   0  0  0
    5.4041    6.3350    0.0000 N   0  0  0
    4.1571    6.7402    0.0000 N   0  0  0
    3.9232    6.0202    0.0000 C   0  0  0
    3.2032    5.7863    0.0000 N   0  0  0
    3.2032    5.0293    0.0000 C   0  0  0
    2.5908    4.5843    0.0000 C   0  0  0
    2.6699    3.8315    0.0000 S   0  0  0
    2.0575    3.3865    0.0000 C   0  0  0
    2.1367    2.6337    0.0000 C   0  0  0
    1.5242    2.1887    0.0000 C   0  0  0
    0.8327    2.4966    0.0000 N   0  0  0
    1.6034    1.4359    0.0000 N   0  0  0
    0.9909    0.9909    0.0000 S   0  0  0
    0.5460    1.6034    0.0000 N   0  0  0
    0.3785    0.5460    0.0000 O   0  0  0
    1.4359    0.3785    0.0000 O   0  0  0
    3.9232    4.7954    0.0000 C   0  0  0
    4.3682    5.4078    0.0000 S   0  0  0
  1  2  2  3
  2  3  1
  2  4  1
  4  5  1
  5 20  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  2  3
 12 14  1
 14 15  1
 15 16  1
 15 17  2
 15 18  2
  7 19  2
 19 20  1
M  END
> <Name>
Molecule9260

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
108

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
337.44539

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9261
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.7881    1.5140    0.0000 C   0  0  0
    6.1325    1.1355    0.0000 C   0  0  0
    6.1325    0.3785    0.0000 O   0  0  0
    5.4769    1.5140    0.0000 C   0  0  0
    4.8213    1.1355    0.0000 C   0  0  0
    4.1657    1.5140    0.0000 C   0  0  0
    3.5101    1.1355    0.0000 C   0  0  0
    2.8546    1.5140    0.0000 N   0  0  0
    2.1990    1.1355    0.0000 C   0  0  0
    2.1990    0.3785    0.0000 O   0  0  0
    1.5434    1.5140    0.0000 C   0  0  0
    1.5434    2.2710    0.0000 C   0  0  0
    0.8235    2.5049    0.0000 N   0  0  0
    0.3785    1.8925    0.0000 C   0  0  0
    0.8235    1.2801    0.0000 N   0  0  0
    0.5895    0.5601    0.0000 C   0  0  0
    2.1990    2.6495    0.0000 N   0  0  0
    2.1990    3.4065    0.0000 C   0  0  0
    2.8546    2.2710    0.0000 C   0  0  0
    3.5101    2.6495    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8 19  1
  8  9  1
  9 10  2
  9 11  1
 11 15  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 12 17  1
 17 18  1
 17 19  1
 19 20  2
M  END
> <Name>
Molecule9261

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
110

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
278.30701

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9262
  MOLSOFT 08121118112D

 20 20  0  0  0  0  0  0  0  0999 V2000
    6.9343    2.6495    0.0000 C   0  0  0
    6.2787    2.2710    0.0000 C   0  0  0
    5.6232    2.6495    0.0000 N   0  0  0
    5.6232    3.4065    0.0000 C   0  0  0
    6.2787    3.7850    0.0000 C   0  0  0
    4.9676    2.2710    0.0000 C   0  0  0
    4.3120    2.6495    0.0000 C   0  0  0
    3.6564    2.2710    0.0000 N   0  0  0
    3.0008    2.6495    0.0000 C   0  0  0
    3.0008    3.4065    0.0000 O   0  0  0
    2.3452    2.2710    0.0000 C   0  0  0
    2.3452    1.5140    0.0000 C   0  0  0
    1.6897    1.1355    0.0000 C   0  0  0
    1.6897    0.3785    0.0000 Cl  0  0  0
    1.0341    1.5140    0.0000 C   0  0  0
    0.3785    1.1355    0.0000 N   0  0  0
    1.0341    2.2710    0.0000 C   0  0  0
    1.6897    2.6495    0.0000 C   0  0  0
    1.6897    3.4065    0.0000 O   0  0  0
    1.0341    3.7850    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 18  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  1
 15 17  2
 17 18  1
 18 19  1
 19 20  1
M  END
> <Name>
Molecule9262

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
113

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
299.79637

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9263
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.9676    4.5420    0.0000 C   0  0  0
    4.9676    3.7850    0.0000 O   0  0  0
    4.3120    3.4065    0.0000 C   0  0  0
    3.6564    3.7850    0.0000 C   0  0  0
    3.0008    3.4065    0.0000 C   0  0  0
    3.0008    2.6495    0.0000 C   0  0  0
    3.6564    2.2710    0.0000 C   0  0  0
    4.3120    2.6495    0.0000 C   0  0  0
    2.3452    2.2710    0.0000 C   0  0  3
    2.3452    1.5140    0.0000 C   0  0  0
    3.0008    1.1355    0.0000 N   0  0  0
    3.0008    0.3785    0.0000 C   0  0  0
    3.6564    1.5140    0.0000 C   0  0  0
    1.6897    2.6495    0.0000 C   0  0  0
    2.3452    3.0280    0.0000 O   0  0  0
    1.0341    3.0280    0.0000 C   0  0  0
    0.3785    2.6495    0.0000 C   0  0  0
    0.3785    1.8925    0.0000 C   0  0  0
    1.0341    1.5140    0.0000 C   0  0  0
    1.6897    1.8925    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  8  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  9  6  1
  9 10  1
 10 11  1
 11 12  1
 11 13  1
  9 14  1
 14 20  1
 14 15  1
 14 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
M  END
> <Name>
Molecule9263

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
114

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
277.40177

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9264
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6564    4.9205    0.0000 C   0  0  0
    3.6564    4.1635    0.0000 N   0  0  0
    4.3120    3.7850    0.0000 C   0  0  0
    3.0008    3.7850    0.0000 C   0  0  0
    3.0008    3.0280    0.0000 C   0  0  0
    2.3452    2.6495    0.0000 C   0  0  0
    2.3452    1.8925    0.0000 N   0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    1.0341    1.8925    0.0000 C   0  0  0
    0.3785    1.5140    0.0000 C   0  0  0
    0.3785    0.7570    0.0000 C   0  0  0
    1.0341    0.3785    0.0000 C   0  0  0
    1.6897    0.7570    0.0000 C   0  0  0
    2.3452    0.3785    0.0000 S   0  0  0
    3.0008    0.7570    0.0000 C   0  0  0
    3.6564    0.3785    0.0000 C   0  0  0
    4.3120    0.7570    0.0000 C   0  0  0
    4.3120    1.5140    0.0000 C   0  0  0
    3.6564    1.8925    0.0000 C   0  0  0
    3.0008    1.5140    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7 20  1
  7  8  1
  8 13  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 15 20  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
M  END
> <Name>
Molecule9264

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
115

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
284.4191

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9265
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.3785    3.5026    0.0000 C   0  0  0
    1.1190    3.3452    0.0000 N   0  0  0
    1.6255    3.9078    0.0000 C   0  0  0
    1.3529    2.6253    0.0000 C   0  0  0
    2.0933    2.4679    0.0000 C   0  0  0
    2.3273    1.7479    0.0000 C   0  0  0
    1.8823    1.1355    0.0000 C   0  0  0
    2.3273    0.5231    0.0000 N   0  0  0
    3.0472    0.7570    0.0000 C   0  0  0
    3.7028    0.3785    0.0000 C   0  0  0
    4.3584    0.7570    0.0000 C   0  0  0
    4.3584    1.5140    0.0000 C   0  0  0
    5.0140    1.8925    0.0000 C   0  0  0
    5.6695    1.5140    0.0000 N   0  0  0
    5.7487    0.7611    0.0000 C   0  0  0
    6.4891    0.6038    0.0000 N   0  0  0
    6.8676    1.2593    0.0000 C   0  0  0
    6.3611    1.8219    0.0000 N   0  0  0
    3.7028    1.8925    0.0000 C   0  0  0
    3.0472    1.5140    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6 20  1
  6  7  2
  7  8  1
  8  9  1
  9 20  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 18  1
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 12 19  1
 19 20  2
M  END
> <Name>
Molecule9265

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
116

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
269.34485

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9266
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.9676    1.8925    0.0000 C   0  0  0
    4.3120    1.5140    0.0000 N   0  0  0
    4.3120    0.7570    0.0000 C   0  0  3
    4.9676    0.3785    0.0000 C   0  0  0
    5.6231    0.7570    0.0000 Cl  0  0  0
    3.6564    0.3785    0.0000 N   0  0  0
    3.0008    0.7570    0.0000 C   0  0  0
    2.3452    0.3785    0.0000 C   0  0  0
    1.6897    0.7570    0.0000 C   0  0  0
    1.0341    0.3785    0.0000 Cl  0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    2.3452    1.8925    0.0000 C   0  0  0
    3.0008    1.5140    0.0000 C   0  0  0
    3.6564    1.8925    0.0000 S   0  0  0
    4.1430    2.4724    0.0000 O   0  0  0
    3.1698    2.4724    0.0000 O   0  0  0
    1.0341    1.8925    0.0000 S   0  0  0
    0.6556    1.2369    0.0000 N   0  0  0
    0.3785    2.2710    0.0000 O   0  0  0
    1.4126    2.5481    0.0000 O   0  0  0
  1  2  1
  2 14  1
  3  2  1
  3  4  1
  4  5  1
  3  6  1
  6  7  1
  7 13  1
  7  8  2
  8  9  1
  9 10  1
  9 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 14 16  2
 11 17  1
 17 18  1
 17 19  2
 17 20  2
M  END
> <Name>
Molecule9266

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
117

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
360.23733

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
1

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9267
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    2.3501    4.5381    0.0000 C   0  0  0
    2.5733    3.8148    0.0000 N   0  0  0
    3.3113    3.6463    0.0000 C   0  0  0
    3.5344    2.9229    0.0000 C   0  0  0
    3.0195    2.3680    0.0000 N   0  0  0
    2.2815    2.5365    0.0000 C   0  0  3
    2.0584    3.2598    0.0000 C   0  0  0
    1.6897    2.0645    0.0000 C   0  0  0
    1.0341    2.4430    0.0000 C   0  0  0
    0.3785    2.0645    0.0000 C   0  0  0
    0.3785    1.3075    0.0000 C   0  0  0
    1.0341    0.9290    0.0000 C   0  0  0
    1.6897    1.3075    0.0000 C   0  0  0
    2.2815    0.8355    0.0000 C   0  0  0
    3.0195    1.0040    0.0000 C   0  0  0
    3.4460    0.3785    0.0000 C   0  0  0
    4.2008    0.4351    0.0000 C   0  0  0
    4.5293    1.1171    0.0000 C   0  0  0
    4.1029    1.7426    0.0000 N   0  0  0
    3.3480    1.6860    0.0000 C   0  0  0
  1  2  1
  2  7  1
  2  3  1
  3  4  1
  4  5  1
  5 20  1
  6  5  1
  6  7  1
  6  8  1
  8 13  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 15 20  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
M  END
> <Name>
Molecule9267

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
118

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
265.35286

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9268
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.3785    4.7398    0.0000 C   0  0  0
    0.5469    4.0018    0.0000 N   0  0  0
    1.2703    3.7786    0.0000 C   0  0  0
    1.4388    3.0406    0.0000 C   0  0  0
    2.1621    2.8175    0.0000 C   0  0  0
    2.3306    2.0795    0.0000 C   0  0  0
    1.7387    1.6075    0.0000 C   0  0  0
    1.0832    1.9860    0.0000 C   0  0  0
    0.4276    1.6075    0.0000 C   0  0  0
    0.4276    0.8505    0.0000 C   0  0  0
    1.0832    0.4720    0.0000 C   0  0  0
    1.7387    0.8505    0.0000 C   0  0  0
    2.3306    0.3785    0.0000 C   0  0  0
    3.0686    0.5469    0.0000 C   0  0  0
    3.3971    1.2290    0.0000 C   0  0  0
    4.1519    1.1724    0.0000 C   0  0  0
    4.5784    1.7979    0.0000 C   0  0  0
    4.2499    2.4799    0.0000 C   0  0  0
    3.4950    2.5365    0.0000 C   0  0  0
    3.0686    1.9110    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6 20  1
  6  7  1
  7 12  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  1
 15 20  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
M  END
> <Name>
Molecule9268

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
119

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
263.37674

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9269
  MOLSOFT 08121118112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.3251    3.9078    0.0000 C   0  0  0
    6.3251    3.1508    0.0000 N   0  0  0
    5.6695    2.7723    0.0000 S   0  0  0
    5.2910    3.4279    0.0000 O   0  0  0
    6.0480    2.1167    0.0000 O   0  0  0
    5.0140    2.3938    0.0000 C   0  0  0
    4.3584    2.7723    0.0000 C   0  0  0
    4.3584    3.5293    0.0000 C   0  0  0
    3.7028    3.9078    0.0000 C   0  0  0
    3.0472    3.5293    0.0000 C   0  0  0
    2.3273    3.7632    0.0000 N   0  0  0
    1.8823    3.1508    0.0000 C   0  0  0
    2.3273    2.5383    0.0000 C   0  0  0
    2.0933    1.8184    0.0000 C   0  0  0
    1.3529    1.6610    0.0000 C   0  0  0
    1.1190    0.9411    0.0000 N   0  0  0
    0.3785    0.7837    0.0000 C   0  0  0
    1.6255    0.3785    0.0000 C   0  0  0
    3.0472    2.7723    0.0000 C   0  0  0
    3.7028    2.3938    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  2
  3  6  1
  6  7  1
  7 20  1
  7  8  2
  8  9  1
  9 10  2
 10 19  1
 10 11  1
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 16 18  1
 13 19  1
 19 20  2
M  END
> <Name>
Molecule9269

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
121

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
295.40043

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9270
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.6897    0.3785    0.0000 C   0  0  0
    2.3452    0.7570    0.0000 N   0  0  0
    2.3452    1.5140    0.0000 C   0  0  3
    3.0008    1.8925    0.0000 C   0  0  0
    3.0008    2.6495    0.0000 C   0  0  0
    2.3452    3.0280    0.0000 C   0  0  3
    2.3452    3.7850    0.0000 C   0  0  0
    3.0008    4.1635    0.0000 C   0  0  0
    3.0008    4.9205    0.0000 C   0  0  0
    2.3452    5.2990    0.0000 C   0  0  0
    2.3452    6.0560    0.0000 Cl  0  0  0
    1.6897    4.9205    0.0000 C   0  0  0
    1.0341    5.2990    0.0000 Cl  0  0  0
    1.6897    4.1635    0.0000 C   0  0  0
    1.6897    2.6495    0.0000 C   0  0  0
    1.0341    3.0280    0.0000 C   0  0  0
    0.3785    2.6495    0.0000 C   0  0  0
    0.3785    1.8925    0.0000 C   0  0  0
    1.0341    1.5140    0.0000 C   0  0  0
    1.6897    1.8925    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3 20  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  7 14  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 10 12  1
 12 13  1
 12 14  2
  6 15  1
 15 20  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
M  END
> <Name>
Molecule9270

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
122

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
306.22958

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9271
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.5891    0.3785    0.0000 C   0  0  0
    4.9676    1.0341    0.0000 C   0  0  0
    5.6231    0.6556    0.0000 C   0  0  0
    5.3461    1.6897    0.0000 C   0  0  0
    4.3120    1.4126    0.0000 N   0  0  0
    4.3120    2.1696    0.0000 C   0  0  0
    3.6564    2.5481    0.0000 C   0  0  3
    3.0008    2.1696    0.0000 O   0  0  0
    3.6564    3.3051    0.0000 C   0  0  0
    3.0008    3.6836    0.0000 O   0  0  0
    3.0008    4.4406    0.0000 C   0  0  0
    3.6564    4.8191    0.0000 C   0  0  0
    3.6564    5.5761    0.0000 C   0  0  0
    3.0008    5.9546    0.0000 C   0  0  0
    2.3452    5.5761    0.0000 C   0  0  0
    1.6897    5.9546    0.0000 N   0  0  0
    1.0341    5.5761    0.0000 C   0  0  0
    0.3785    5.9546    0.0000 O   0  0  0
    1.0341    4.8191    0.0000 C   0  0  0
    1.6897    4.4406    0.0000 C   0  0  0
    2.3452    4.8191    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  7  6  1
  7  8  1
  7  9  1
  9 10  1
 10 11  1
 11 21  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 21  1
 15 16  1
 16 17  1
 17 18  2
 17 19  1
 19 20  1
 20 21  1
M  END
> <Name>
Molecule9271

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
129

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
292.37335

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9272
  MOLSOFT 08121118112D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.3785    0.3785    0.0000 C   0  0  0
    1.0341    0.7570    0.0000 O   0  0  0
    1.0341    1.5140    0.0000 C   0  0  0
    0.3785    1.8925    0.0000 O   0  0  0
    1.6897    1.8925    0.0000 C   0  0  0
    1.6897    2.6495    0.0000 C   0  0  0
    2.3452    3.0280    0.0000 C   0  0  0
    2.3452    3.7850    0.0000 C   0  0  0
    3.0008    4.1635    0.0000 C   0  0  0
    3.6564    3.7850    0.0000 C   0  0  0
    3.6564    3.0280    0.0000 C   0  0  0
    3.0008    2.6495    0.0000 C   0  0  0
    4.3120    4.1635    0.0000 O   0  0  0
    4.3120    4.9205    0.0000 C   0  0  0
    4.9676    5.2990    0.0000 C   0  0  3
    5.6231    4.9205    0.0000 O   0  0  0
    4.9676    6.0560    0.0000 C   0  0  0
    5.6231    6.4345    0.0000 N   0  0  0
    5.6231    7.1915    0.0000 C   0  0  0
    6.2787    7.5700    0.0000 C   0  0  0
    4.9676    7.5700    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6  7  1
  7 12  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 10 13  1
 13 14  1
 15 14  1
 15 16  1
 15 17  1
 17 18  1
 18 19  1
 19 20  1
 19 21  1
M  END
> <Name>
Molecule9272

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
130

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
295.374

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9273
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0040   -0.5182    0.0000 C   0  0  0
    1.2165   -1.2181    0.0000 N   0  0  0
    1.2165   -2.6181    0.0000 C   0  0  3
    2.2757   -2.3164    0.0000 C   0  0  0
    2.7300   -1.4721    0.0000 C   0  0  0
    2.4289   -0.5181    0.0000 C   0  0  3
    3.6413   -1.2181    0.0000 C   0  0  0
    3.6413   -2.6181    0.0000 C   0  0  0
    2.4289   -3.3181    0.0000 C   0  0  0
    4.8537   -3.3181    0.0000 O   0  0  0
    6.0661   -2.6181    0.0000 C   0  0  0
    6.0661   -1.2181    0.0000 O   0  0  0
    7.2786   -3.3181    0.0000 C   0  0  3
    8.4910   -2.6181    0.0000 C   0  0  0
    9.7034   -3.3181    0.0000 O   0  0  0
    7.2786   -4.7181    0.0000 C   0  0  0
    8.4910   -5.4181    0.0000 C   0  0  0
    8.4910   -6.8181    0.0000 C   0  0  0
    7.2786   -7.5181    0.0000 C   0  0  0
    6.0662   -6.8181    0.0000 C   0  0  0
    6.0662   -5.4181    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3  4  1
  4  5  1
  6  2  1
  6  5  1
  6  7  1
  7  8  1
  3  9  1
  8  9  1
  8 10  1
 10 11  1
 11 12  2
 13 11  1
 14 15  1
 13 14  1
 13 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 16 21  1
 20 21  2
M  END
> <Name>
Molecule9273

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
137

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
289.36942

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9274
  MOLSOFT 08121118112D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.0656    0.3785    0.0000 C   0  0  0
    2.9865    1.1314    0.0000 N   0  0  0
    2.2949    1.4393    0.0000 C   0  0  0
    1.6825    0.9943    0.0000 C   0  0  0
    1.7616    0.2414    0.0000 N   0  3  0
    1.1492   -0.2035    0.0000 O   0  5  0
    2.4532   -0.0665    0.0000 O   0  0  0
    2.2158    2.1921    0.0000 N   0  0  0
    2.8282    2.6371    0.0000 C   0  0  0
    2.7491    3.3899    0.0000 C   0  0  0
    3.3615    3.8349    0.0000 S   0  0  0
    3.2824    4.5877    0.0000 C   0  0  0
    3.8948    5.0327    0.0000 C   0  0  0
    4.6148    4.7987    0.0000 C   0  0  0
    5.0597    5.4112    0.0000 S   0  0  0
    4.6147    6.0236    0.0000 C   0  0  0
    4.8487    6.7435    0.0000 C   0  0  0
    5.5891    6.9009    0.0000 N   0  0  0
    6.0957    6.3384    0.0000 C   0  0  0
    5.8231    7.6209    0.0000 C   0  0  0
    3.8948    5.7897    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  5  7  2
  3  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 21  1
 13 14  2
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 18 20  1
 16 21  2
M  CHG  2   5   1   6  -1
M  END
> <Name>
Molecule9274

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
139

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
331.45744

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9275
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.3785    1.8925    0.0000 C   0  0  0
    0.3785    2.6495    0.0000 N   0  0  0
    1.0341    3.0280    0.0000 C   0  0  0
    1.6897    2.6495    0.0000 C   0  0  0
    2.3452    3.0280    0.0000 C   0  0  3
    3.0008    2.6495    0.0000 O   0  0  0
    3.0008    1.8925    0.0000 C   0  0  0
    2.3452    1.5140    0.0000 C   0  0  0
    2.3452    0.7570    0.0000 C   0  0  0
    3.0008    0.3785    0.0000 C   0  0  0
    3.6564    0.7570    0.0000 C   0  0  0
    4.3120    0.3785    0.0000 C   0  0  0
    4.9676    0.7570    0.0000 C   0  0  0
    4.9676    1.5140    0.0000 C   0  0  0
    4.3120    1.8925    0.0000 C   0  0  0
    3.6564    1.5140    0.0000 C   0  0  0
    2.3452    3.7850    0.0000 C   0  0  0
    2.9577    4.2300    0.0000 C   0  0  0
    2.7237    4.9499    0.0000 C   0  0  0
    1.9667    4.9499    0.0000 C   0  0  0
    1.7328    4.2300    0.0000 S   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  7 16  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 16  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  5 17  1
 17 21  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
M  END
> <Name>
Molecule9275

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
140

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
297.41456

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9276
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.3810    0.3785    0.0000 C   0  0  0
    4.3810    1.1355    0.0000 O   0  0  0
    3.7254    1.5140    0.0000 C   0  0  0
    3.0699    1.1355    0.0000 O   0  0  0
    3.7254    2.2710    0.0000 C   0  0  3
    3.0699    2.6495    0.0000 C   0  0  0
    2.4143    2.2710    0.0000 C   0  0  0
    1.7587    2.6495    0.0000 C   0  0  0
    1.7587    3.4065    0.0000 C   0  0  0
    2.4143    3.7850    0.0000 C   0  0  0
    3.0699    3.4065    0.0000 C   0  0  0
    3.7254    3.7850    0.0000 Cl  0  0  0
    2.8546    1.7682    0.0000 N   0  0  0
    2.8546    1.0112    0.0000 C   0  0  0
    2.1990    0.6327    0.0000 C   0  0  0
    1.5434    1.0112    0.0000 C   0  0  0
    0.8235    0.7773    0.0000 S   0  0  0
    0.3785    1.3897    0.0000 C   0  0  0
    0.8235    2.0021    0.0000 C   0  0  0
    1.5434    1.7682    0.0000 C   0  0  0
    2.1990    2.1467    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  5  3  1
  5  6  1
  6 11  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  5 13  1
 13 21  1
 13 14  1
 14 15  1
 15 16  1
 16 20  2
 16 17  1
 17 18  1
 18 19  2
 19 20  1
 20 21  1
M  END
> <Name>
Molecule9276

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
141

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
321.82174

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9277
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.3785    0.3785    0.0000 C   0  0  0
    1.0341    0.7570    0.0000 C   0  0  0
    1.6897    0.3785    0.0000 C   0  0  0
    2.3452    0.7570    0.0000 C   0  0  0
    2.3452    1.5140    0.0000 C   0  0  0
    1.6897    1.8925    0.0000 C   0  0  0
    1.0341    1.5140    0.0000 C   0  0  0
    3.0008    1.8925    0.0000 N   0  0  0
    3.6564    1.5140    0.0000 C   0  0  0
    4.3120    1.8925    0.0000 C   0  0  0
    5.0035    1.5846    0.0000 N   0  0  0
    5.5101    2.1472    0.0000 C   0  0  0
    5.1316    2.8027    0.0000 C   0  0  0
    4.3911    2.6454    0.0000 N   0  0  0
    3.0008    2.6495    0.0000 C   0  0  0
    3.6564    3.0280    0.0000 C   0  0  0
    3.6564    3.7850    0.0000 C   0  0  0
    3.0008    4.1635    0.0000 C   0  0  0
    2.3452    3.7850    0.0000 C   0  0  0
    1.6897    4.1635    0.0000 O   0  0  0
    2.3452    3.0280    0.0000 C   0  0  0
  1  2  1
  2  7  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  5  8  1
  8  9  1
  9 10  1
 10 14  1
 10 11  2
 11 12  1
 12 13  1
 13 14  1
  8 15  1
 15 21  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  1
 19 21  2
M  END
> <Name>
Molecule9277

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
143

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
281.35226

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9278
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.9529   -1.0605    0.0000 C   0  0  0
    8.6529    0.1520    0.0000 C   0  0  0
   10.0529    0.1520    0.0000 C   0  0  0
   10.7529   -1.0605    0.0000 C   0  0  0
   10.0529   -2.2729    0.0000 C   0  0  0
    8.6529   -2.2729    0.0000 C   0  0  0
   12.1529   -1.0605    0.0000 C   0  0  0
   12.9758    0.0722    0.0000 C   0  0  0
   14.3073   -0.3605    0.0000 O   0  0  0
   14.3073   -1.7605    0.0000 C   0  0  0
   12.9758   -2.1931    0.0000 N   0  0  0
   15.4399   -2.5834    0.0000 C   0  0  0
   16.7189   -2.0139    0.0000 C   0  0  0
   17.8515   -2.8368    0.0000 C   0  0  0
   17.7051   -4.2292    0.0000 O   0  0  0
   19.1304   -2.2674    0.0000 O   0  0  0
   12.5432    1.4036    0.0000 C   0  0  0
   11.1738    1.6947    0.0000 C   0  0  0
   10.7411    3.0262    0.0000 C   0  0  0
   11.6779    4.0666    0.0000 C   0  0  0
   13.0473    3.7755    0.0000 C   0  0  0
   13.4799    2.4441    0.0000 C   0  0  0
  1  2  2
  2  3  1
  3  4  2
  1  6  1
  5  6  2
  4  5  1
  4  7  1
  7  8  2
  9 10  1
  7 11  1
 10 11  2
 10 12  1
 12 13  1
 13 14  1
 14 15  2
 14 16  1
  8  9  1
  8 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 17 22  1
 21 22  2
M  END
> <Name>
Molecule9278

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
144

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
293.3166

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9279
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.3785    2.0309    0.0000 O   0  5  0
    1.0341    2.4094    0.0000 N   0  3  0
    1.0341    3.1664    0.0000 O   0  0  0
    1.6897    2.0309    0.0000 C   0  0  0
    1.6897    1.2739    0.0000 C   0  0  0
    2.3452    0.8954    0.0000 C   0  0  0
    3.0008    1.2739    0.0000 C   0  0  0
    3.5927    0.8019    0.0000 N   0  0  0
    4.3307    0.9703    0.0000 C   0  0  0
    4.8027    0.3785    0.0000 O   0  0  0
    4.6591    1.6524    0.0000 C   0  0  0
    4.3307    2.3344    0.0000 N   0  0  0
    3.5927    2.5029    0.0000 C   0  0  0
    3.4242    3.2409    0.0000 C   0  0  0
    2.7009    3.4640    0.0000 C   0  0  0
    2.5324    4.2020    0.0000 C   0  0  0
    3.0873    4.7169    0.0000 C   0  0  0
    3.8107    4.4938    0.0000 C   0  0  0
    3.9791    3.7558    0.0000 C   0  0  0
    4.7025    3.5326    0.0000 Cl  0  0  0
    3.0008    2.0309    0.0000 C   0  0  0
    2.3452    2.4094    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4 22  2
  4  5  1
  5  6  2
  6  7  1
  7 21  2
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 12  1
 12 13  2
 13 14  1
 14 19  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  1
 13 21  1
 21 22  1
M  CHG  2   1  -1   2   1
M  END
> <Name>
Molecule9279

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
145

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
315.7112

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule9280
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    5.2842    1.7413    0.0000 Cl  0  0  0
    4.5293    1.7979    0.0000 C   0  0  0
    4.2008    2.4799    0.0000 C   0  0  0
    3.4460    2.5365    0.0000 C   0  0  0
    3.0195    1.9110    0.0000 C   0  0  0
    2.2815    2.0795    0.0000 C   0  0  0
    2.1131    2.8175    0.0000 C   0  0  0
    2.6680    3.3324    0.0000 C   0  0  0
    2.4995    4.0704    0.0000 C   0  0  0
    1.7762    4.2935    0.0000 N   0  0  0
    1.2212    3.7786    0.0000 C   0  0  0
    1.3897    3.0406    0.0000 C   0  0  0
    1.6897    1.6075    0.0000 C   0  0  0
    1.0341    1.9860    0.0000 N   0  0  0
    0.3785    1.6075    0.0000 C   0  0  0
    0.3785    0.8505    0.0000 C   0  0  0
    1.0341    0.4720    0.0000 C   0  0  0
    1.6897    0.8505    0.0000 C   0  0  0
    2.2815    0.3785    0.0000 C   0  0  0
    3.0195    0.5469    0.0000 C   0  0  0
    3.3480    1.2290    0.0000 C   0  0  0
    4.1029    1.1724    0.0000 C   0  0  0
  1  2  1
  2 22  1
  2  3  2
  3  4  1
  4  5  2
  5 21  1
  5  6  1
  6  7  2
  7 12  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
  6 13  1
 13 18  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  1
 20 21  1
 21 22  2
M  END
> <Name>
Molecule9280

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
146

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
310.82056

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9281
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.3785    1.1355    0.0000 C   0  0  0
    1.0341    1.5140    0.0000 C   0  0  0
    1.0341    2.2710    0.0000 C   0  0  0
    1.6897    1.1355    0.0000 N   0  0  0
    2.3452    1.5140    0.0000 C   0  0  0
    3.0008    1.1355    0.0000 C   0  0  3
    3.0008    0.3785    0.0000 O   0  0  0
    3.6564    1.5140    0.0000 C   0  0  0
    4.3120    1.1355    0.0000 O   0  0  0
    4.9676    1.5140    0.0000 C   0  0  0
    5.6231    1.1355    0.0000 C   0  0  0
    6.2787    1.5140    0.0000 C   0  0  0
    6.2787    2.2710    0.0000 C   0  0  0
    6.9343    2.6495    0.0000 C   0  0  0
    7.5899    2.2710    0.0000 C   0  0  0
    8.2455    2.6495    0.0000 O   0  0  0
    8.9011    2.2710    0.0000 C   0  0  0
    9.5566    2.6495    0.0000 C   0  0  0
   10.3136    2.6495    0.0000 C   0  0  0
    9.9351    3.3051    0.0000 C   0  0  0
    5.6231    2.6495    0.0000 C   0  0  0
    4.9676    2.2710    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  8  9  1
  9 10  1
 10 22  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 20  1
 18 19  1
 19 20  1
 13 21  1
 21 22  2
M  END
> <Name>
Molecule9281

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
149

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
307.42775

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9282
  MOLSOFT 08121118112D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.3120    6.0560    0.0000 C   0  0  0
    3.6564    5.6775    0.0000 C   0  0  0
    3.6564    4.9205    0.0000 N   0  0  0
    4.3120    4.5420    0.0000 C   0  0  0
    4.9676    4.9205    0.0000 C   0  0  0
    3.0008    4.5420    0.0000 C   0  0  0
    2.3452    4.9205    0.0000 O   0  0  0
    3.0008    3.7850    0.0000 C   0  0  0
    3.6564    3.4065    0.0000 C   0  0  0
    4.3120    3.0280    0.0000 N   0  0  0
    2.3452    3.4065    0.0000 C   0  0  0
    2.3452    2.6495    0.0000 C   0  0  0
    3.0008    2.2710    0.0000 C   0  0  0
    3.0008    1.5140    0.0000 C   0  0  0
    3.6564    1.1355    0.0000 O   0  0  0
    2.3452    1.1355    0.0000 C   0  0  0
    2.3452    0.3785    0.0000 O   0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    1.6897    2.2710    0.0000 C   0  0  0
    1.0341    1.1355    0.0000 N   0  3  0
    1.0341    0.3785    0.0000 O   0  5  0
    0.3785    1.5140    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  2
  6  8  1
  8  9  1
  9 10  3
  8 11  2
 11 12  1
 12 19  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  1
 16 18  2
 18 19  1
 18 20  1
 20 21  1
 20 22  2
M  CHG  2  20   1  21  -1
M  END
> <Name>
Molecule9282

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
152

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
305.28599

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule9283
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.5101    0.9584    0.0000 C   0  0  0
    2.8546    1.3369    0.0000 N   0  0  0
    2.8546    2.0939    0.0000 C   0  0  3
    3.5101    2.4724    0.0000 C   0  0  0
    4.1657    2.0939    0.0000 O   0  0  0
    3.5101    3.2294    0.0000 N   0  0  0
    4.1657    3.6079    0.0000 C   0  0  0
    4.1657    4.3649    0.0000 C   0  0  0
    4.8213    4.7434    0.0000 C   0  0  0
    5.4769    4.3649    0.0000 C   0  0  0
    5.4769    3.6079    0.0000 C   0  0  0
    4.8213    3.2294    0.0000 N   0  0  0
    2.1990    2.4724    0.0000 C   0  0  0
    2.1990    3.2294    0.0000 O   0  0  0
    1.5434    2.0939    0.0000 C   0  0  0
    0.8235    2.3278    0.0000 S   0  0  0
    0.3785    1.7154    0.0000 C   0  0  0
    0.8235    1.1030    0.0000 C   0  0  0
    1.5434    1.3369    0.0000 C   0  0  0
    2.1990    0.9584    0.0000 S   0  0  0
    2.6856    0.3785    0.0000 O   0  0  0
    1.7124    0.3785    0.0000 O   0  0  0
  1  2  1
  2 20  1
  3  2  1
  3  4  1
  4  5  2
  4  6  1
  6  7  1
  7 12  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
  3 13  1
 13 14  2
 13 15  1
 15 19  2
 15 16  1
 16 17  1
 17 18  2
 18 19  1
 19 20  1
 20 21  2
 20 22  2
M  END
> <Name>
Molecule9283

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
153

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
337.37413

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9284
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.0041    5.4549    0.0000 C   0  0  0
    2.8356    4.7169    0.0000 N   0  0  0
    2.1123    4.4938    0.0000 C   0  0  0
    1.9438    3.7558    0.0000 C   0  0  0
    2.4987    3.2409    0.0000 C   0  0  0
    3.2221    3.4640    0.0000 C   0  0  0
    3.3906    4.2020    0.0000 C   0  0  0
    2.3303    2.5029    0.0000 C   0  0  0
    1.5923    2.3344    0.0000 C   0  0  0
    1.0451    2.8575    0.0000 C   0  0  0
    0.3785    2.4988    0.0000 C   0  0  0
    0.5137    1.7540    0.0000 S   0  0  0
    1.2638    1.6524    0.0000 C   0  0  0
    1.5923    0.9703    0.0000 C   0  0  0
    1.1203    0.3785    0.0000 O   0  0  0
    2.3303    0.8019    0.0000 C   0  0  0
    2.9221    1.2739    0.0000 C   0  0  0
    3.5777    0.8954    0.0000 C   0  0  0
    4.2333    1.2739    0.0000 C   0  0  0
    4.2333    2.0309    0.0000 C   0  0  0
    3.5777    2.4094    0.0000 C   0  0  0
    2.9221    2.0309    0.0000 C   0  0  0
  1  2  1
  2  7  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  5  8  2
  8 22  1
  8  9  1
  9 13  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 14 16  1
 16 17  1
 17 22  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
M  END
> <Name>
Molecule9284

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
155

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
309.42526

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9285
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.0341    4.1635    0.0000 C   0  0  0
    1.6897    3.7850    0.0000 N   0  0  0
    1.6897    3.0280    0.0000 C   0  0  0
    2.3452    2.6495    0.0000 C   0  0  0
    2.3452    1.8925    0.0000 C   0  0  3
    3.0008    1.5140    0.0000 O   0  0  0
    3.6564    1.8925    0.0000 C   0  0  0
    4.3120    1.5140    0.0000 C   0  0  0
    4.9676    1.8925    0.0000 C   0  0  0
    4.9676    2.6495    0.0000 C   0  0  0
    4.3120    3.0280    0.0000 C   0  0  0
    3.6564    2.6495    0.0000 C   0  0  0
    5.6232    3.0280    0.0000 C   0  0  0
    6.0016    2.3724    0.0000 F   0  0  0
    6.2787    3.4065    0.0000 F   0  0  0
    5.2447    3.6836    0.0000 F   0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    1.6897    0.7570    0.0000 C   0  0  0
    1.0341    0.3785    0.0000 C   0  0  0
    0.3785    0.7570    0.0000 C   0  0  0
    0.3785    1.5140    0.0000 C   0  0  0
    1.0341    1.8925    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  6  7  1
  7 12  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 10 13  1
 13 14  1
 13 15  1
 13 16  1
  5 17  1
 17 22  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
M  END
> <Name>
Molecule9285

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
156

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
309.32612

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9286
  MOLSOFT 08121118112D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.4478   -7.9350    0.0000 C   0  0  0
    1.8478   -7.9350    0.0000 O   0  0  0
    2.5478   -6.7226    0.0000 C   0  0  0
    3.9478   -6.7226    0.0000 C   0  0  0
    4.6478   -5.5102    0.0000 C   0  0  0
    6.0478   -5.5102    0.0000 C   0  0  0
    6.7478   -4.2977    0.0000 C   0  0  0
    6.0478   -3.0853    0.0000 N   0  0  0
    4.6478   -3.0853    0.0000 O   0  0  0
    3.9478   -1.8729    0.0000 C   0  0  0
    2.5478   -1.8729    0.0000 C   0  0  0
    1.8478   -0.6604    0.0000 N   0  0  0
    8.1478   -4.2977    0.0000 C   0  0  0
    8.8478   -3.0853    0.0000 C   0  0  0
   10.2478   -3.0853    0.0000 C   0  0  0
   10.9478   -4.2977    0.0000 C   0  0  0
   10.2478   -5.5102    0.0000 C   0  0  0
    8.8478   -5.5102    0.0000 C   0  0  0
   12.3478   -4.2977    0.0000 C   0  0  0
   12.3478   -2.8977    0.0000 F   0  0  0
   12.3478   -5.6977    0.0000 F   0  0  0
   13.7478   -4.2977    0.0000 F   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
  7  8  2
  7 13  1
 13 14  2
 14 15  1
 15 16  2
 13 18  1
 17 18  2
 16 17  1
 16 19  1
 19 20  1
 19 21  1
 19 22  1
M  END
> <Name>
Molecule9286

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
157

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
318.33464

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9287
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.4068    1.2763    0.0000 C   0  0  0
    3.6664    1.1190    0.0000 S   0  0  0
    2.9259    0.9616    0.0000 O   0  0  0
    3.8237    0.3785    0.0000 O   0  0  0
    3.5090    1.8594    0.0000 C   0  0  0
    4.0715    2.3659    0.0000 C   0  0  0
    3.9141    3.1064    0.0000 C   0  0  0
    3.1942    3.3403    0.0000 C   0  0  0
    2.6316    2.8338    0.0000 C   0  0  0
    2.7890    2.0933    0.0000 C   0  0  0
    3.0368    4.0808    0.0000 C   0  0  0
    3.5433    4.6433    0.0000 C   0  0  0
    3.1648    5.2989    0.0000 O   0  0  0
    2.4244    5.1415    0.0000 C   0  0  0
    1.8618    5.6481    0.0000 O   0  0  0
    2.3452    4.3887    0.0000 C   0  0  0
    1.6897    4.0102    0.0000 C   0  0  0
    1.0341    4.3887    0.0000 C   0  0  0
    0.3785    4.0102    0.0000 C   0  0  0
    0.3785    3.2532    0.0000 C   0  0  0
    1.0341    2.8747    0.0000 C   0  0  0
    1.6897    3.2532    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5 10  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
  8 11  1
 11 16  2
 11 12  1
 12 13  1
 13 14  1
 14 15  2
 14 16  1
 16 17  1
 17 22  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
M  END
> <Name>
Molecule9287

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
158

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
314.35566

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9288
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    6.0754    3.1377    0.0000 C   0  0  0
    5.9180    2.3973    0.0000 C   0  0  0
    6.4246    1.8347    0.0000 N   0  0  0
    6.0461    1.1791    0.0000 C   0  0  0
    5.3056    1.3365    0.0000 N   0  0  0
    5.2265    2.0894    0.0000 C   0  0  0
    4.5709    2.4679    0.0000 C   0  0  0
    3.9153    2.0894    0.0000 N   0  0  0
    3.9153    1.3324    0.0000 C   0  0  0
    3.2597    0.9539    0.0000 C   0  0  0
    2.6042    1.3324    0.0000 C   0  0  0
    2.6042    2.0894    0.0000 C   0  0  0
    3.2597    2.4679    0.0000 C   0  0  0
    3.2597    3.2249    0.0000 O   0  0  0
    1.8842    2.3233    0.0000 C   0  0  0
    1.5763    3.0149    0.0000 C   0  0  0
    0.8235    3.0940    0.0000 C   0  0  0
    0.3785    2.4816    0.0000 C   0  0  0
    0.6864    1.7900    0.0000 C   0  0  0
    1.4393    1.7109    0.0000 C   0  0  0
    1.8842    1.0984    0.0000 N   0  0  0
    1.6503    0.3785    0.0000 C   0  0  0
  1  2  1
  2  6  2
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  1
  8 13  1
  8  9  1
  9 10  1
 10 11  1
 11 21  1
 11 12  2
 12 13  1
 13 14  2
 12 15  1
 15 20  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  1
M  END
> <Name>
Molecule9288

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
159

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
294.35102

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9289
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.2962    4.5642    0.0000 C   0  0  0
    3.5433    4.6433    0.0000 C   0  0  0
    3.1648    5.2989    0.0000 O   0  0  0
    2.4244    5.1415    0.0000 N   0  0  0
    2.3452    4.3887    0.0000 C   0  0  0
    3.0368    4.0808    0.0000 C   0  0  0
    3.1942    3.3403    0.0000 C   0  0  0
    2.6316    2.8338    0.0000 C   0  0  0
    2.7890    2.0933    0.0000 C   0  0  0
    3.5090    1.8594    0.0000 C   0  0  0
    4.0715    2.3659    0.0000 C   0  0  0
    3.9141    3.1064    0.0000 C   0  0  0
    3.6664    1.1190    0.0000 S   0  0  0
    2.9259    0.9616    0.0000 N   0  0  0
    3.8237    0.3785    0.0000 O   0  0  0
    4.4068    1.2763    0.0000 O   0  0  0
    1.6897    4.0102    0.0000 C   0  0  0
    1.0341    4.3887    0.0000 C   0  0  0
    0.3785    4.0102    0.0000 C   0  0  0
    0.3785    3.2532    0.0000 C   0  0  0
    1.0341    2.8747    0.0000 C   0  0  0
    1.6897    3.2532    0.0000 C   0  0  0
  1  2  1
  2  6  2
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7 12  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 10 13  1
 13 14  1
 13 15  2
 13 16  2
  5 17  1
 17 22  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
M  END
> <Name>
Molecule9289

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
160

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
314.35896

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9290
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.9153    0.4088    0.0000 C   0  0  0
    4.2333    0.7372    0.0000 C   0  0  0
    4.0981    1.4821    0.0000 C   0  0  0
    3.3480    1.5837    0.0000 C   0  0  0
    3.0195    2.2657    0.0000 C   0  0  0
    2.2815    2.4341    0.0000 N   0  0  0
    1.6897    1.9622    0.0000 C   0  0  0
    1.0341    2.3407    0.0000 C   0  0  0
    0.3785    1.9622    0.0000 C   0  0  0
    0.3785    1.2052    0.0000 C   0  0  0
    1.0341    0.8267    0.0000 C   0  0  0
    1.6897    1.2052    0.0000 C   0  0  0
    2.2815    0.7332    0.0000 N   0  0  0
    3.0195    0.9016    0.0000 C   0  0  0
    3.5667    0.3785    0.0000 S   0  0  0
    3.4915    2.8575    0.0000 N   0  0  0
    4.2401    2.7447    0.0000 C   0  0  0
    4.7120    3.3366    0.0000 C   0  0  0
    4.4355    4.0412    0.0000 N   0  0  0
    4.9075    4.6331    0.0000 C   0  0  0
    3.6869    4.1541    0.0000 C   0  0  0
    3.2149    3.5622    0.0000 C   0  0  0
  1  2  1
  2 15  1
  2  3  2
  3  4  1
  4 14  2
  4  5  1
  5  6  2
  6  7  1
  7 12  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 14  1
 14 15  1
  5 16  1
 16 22  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 19 21  1
 21 22  1
M  END
> <Name>
Molecule9290

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
161

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
312.43249

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9291
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.2194    5.4357    0.0000 C   0  0  0
    2.8692    5.0475    0.0000 C   0  0  0
    3.5653    5.3450    0.0000 N   0  0  0
    4.0634    4.7749    0.0000 N   0  0  0
    3.6751    4.1251    0.0000 C   0  0  0
    4.0036    3.4430    0.0000 C   0  0  0
    3.6751    2.7610    0.0000 N   0  0  0
    2.9371    2.5926    0.0000 C   0  0  0
    2.7686    1.8545    0.0000 C   0  0  0
    3.3236    1.3397    0.0000 C   0  0  0
    3.1551    0.6016    0.0000 C   0  0  0
    2.4317    0.3785    0.0000 C   0  0  0
    1.8768    0.8934    0.0000 C   0  0  0
    2.0453    1.6314    0.0000 C   0  0  0
    2.3452    3.0645    0.0000 C   0  0  0
    1.6897    2.6860    0.0000 C   0  0  0
    1.0341    3.0645    0.0000 C   0  0  0
    0.3785    2.6860    0.0000 Cl  0  0  0
    1.0341    3.8215    0.0000 C   0  0  0
    1.6897    4.2000    0.0000 C   0  0  0
    2.3452    3.8215    0.0000 C   0  0  0
    2.9371    4.2935    0.0000 N   0  0  0
  1  2  1
  2 22  1
  2  3  2
  3  4  1
  4  5  2
  5 22  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 14  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  8 15  1
 15 21  1
 15 16  2
 16 17  1
 17 18  1
 17 19  2
 19 20  1
 20 21  2
 21 22  1
M  END
> <Name>
Molecule9291

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
162

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
308.76492

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9292
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.5895    3.0220    0.0000 C   0  0  0
    0.8235    2.3021    0.0000 C   0  0  0
    0.3785    1.6897    0.0000 N   0  0  0
    0.8235    1.0772    0.0000 N   0  0  0
    1.5434    1.3112    0.0000 C   0  0  0
    2.1352    0.8392    0.0000 C   0  0  0
    2.8733    1.0076    0.0000 N   0  0  0
    3.2017    1.6897    0.0000 C   0  0  0
    3.9587    1.6897    0.0000 C   0  0  0
    4.3372    2.3452    0.0000 C   0  0  0
    5.0942    2.3452    0.0000 C   0  0  0
    5.4727    1.6897    0.0000 C   0  0  0
    5.0942    1.0341    0.0000 C   0  0  0
    4.3372    1.0341    0.0000 C   0  0  0
    3.9587    0.3785    0.0000 Cl  0  0  0
    2.8733    2.3717    0.0000 C   0  0  0
    3.2615    3.0215    0.0000 C   0  0  0
    2.7635    3.5916    0.0000 C   0  0  0
    2.9319    4.3296    0.0000 Br  0  0  0
    2.0674    3.2941    0.0000 S   0  0  0
    2.1352    2.5401    0.0000 C   0  0  0
    1.5434    2.0682    0.0000 N   0  0  0
  1  2  1
  2 22  1
  2  3  2
  3  4  1
  4  5  2
  5 22  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 14  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
  8 16  1
 16 21  2
 16 17  1
 17 18  2
 18 19  1
 18 20  1
 20 21  1
 21 22  1
M  END
> <Name>
Molecule9292

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
163

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
393.6887

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9293
  MOLSOFT 08121118112D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.3785    3.1448    0.0000 C   0  0  0
    0.3785    2.3878    0.0000 O   0  0  0
    1.0341    2.0093    0.0000 C   0  0  0
    1.0341    1.2523    0.0000 C   0  0  0
    1.6897    0.8738    0.0000 C   0  0  0
    2.3452    1.2523    0.0000 C   0  0  0
    2.9604    0.7975    0.0000 C   0  0  0
    3.7147    0.9754    0.0000 N   0  0  0
    4.2091    0.3785    0.0000 C   0  0  0
    4.0300    1.6834    0.0000 C   0  0  0
    3.6574    2.3630    0.0000 C   0  0  0
    2.9078    2.5158    0.0000 C   0  0  3
    3.6607    2.4367    0.0000 C   0  0  0
    4.1056    3.0491    0.0000 C   0  0  0
    3.7977    3.7407    0.0000 C   0  0  3
    4.2427    4.3531    0.0000 O   0  0  0
    3.0449    3.8198    0.0000 C   0  0  0
    2.5999    3.2074    0.0000 C   0  0  3
    1.8471    3.1282    0.0000 O   0  0  0
    1.6897    2.3878    0.0000 C   0  0  0
    2.3452    2.0093    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3 20  1
  3  4  2
  4  5  1
  5  6  2
  6 21  1
  6  7  1
  7  8  1
  8  9  1
  8 10  1
 10 11  1
 12 11  1
 12 18  1
 12 21  1
 12 13  1
 13 14  2
 15 14  1
 15 16  1
 15 17  1
 18 17  1
 18 19  1
 19 20  1
 20 21  2
M  END
> <Name>
Molecule9293

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
164

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
287.35354

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9294
  MOLSOFT 08121118112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.3452    0.3785    0.0000 O   0  0  0
    1.6897    0.7570    0.0000 C   0  0  0
    1.0341    0.3785    0.0000 O   0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    2.3452    1.8925    0.0000 C   0  0  0
    2.3452    2.6495    0.0000 C   0  0  0
    1.6897    3.0280    0.0000 C   0  0  0
    1.0341    2.6495    0.0000 C   0  0  0
    1.0341    1.8925    0.0000 C   0  0  0
    0.3785    1.5140    0.0000 O   0  0  0
    3.0008    3.0280    0.0000 N   0  0  0
    3.6564    2.6495    0.0000 N   0  0  0
    4.3120    3.0280    0.0000 C   0  0  0
    4.3120    3.7850    0.0000 C   0  0  0
    4.9676    4.1635    0.0000 C   0  0  0
    5.6231    3.7850    0.0000 C   0  0  0
    6.2787    4.1635    0.0000 O   0  0  0
    5.6231    3.0280    0.0000 C   0  0  0
    4.9676    2.6495    0.0000 C   0  0  0
    6.2787    2.6495    0.0000 C   0  0  0
    6.9343    3.0280    0.0000 O   0  0  0
    6.2787    1.8925    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  9  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
  6 11  1
 11 12  2
 12 13  1
 13 19  2
 13 14  1
 14 15  2
 15 16  1
 16 17  1
 16 18  2
 18 19  1
 18 20  1
 20 21  1
 20 22  2
M  END
> <Name>
Molecule9294

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
165

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
302.23899

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9295
  MOLSOFT 08121118112D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.3785    1.8925    0.0000 C   0  0  0
    1.0341    1.5140    0.0000 C   0  0  0
    1.0341    0.7570    0.0000 C   0  0  0
    1.6897    1.8925    0.0000 N   0  0  0
    2.3452    1.5140    0.0000 C   0  0  0
    3.0008    1.8925    0.0000 C   0  0  3
    3.0008    2.6495    0.0000 O   0  0  0
    3.6564    1.5140    0.0000 C   0  0  0
    4.3120    1.8925    0.0000 O   0  0  0
    4.9676    1.5140    0.0000 C   0  0  0
    4.9676    0.7570    0.0000 C   0  0  0
    5.6231    0.3785    0.0000 C   0  0  0
    6.2787    0.7570    0.0000 C   0  0  0
    6.9343    0.3785    0.0000 C   0  0  0
    7.5899    0.7570    0.0000 O   0  0  0
    8.2455    0.3785    0.0000 C   0  0  0
    8.9011    0.7570    0.0000 C   0  0  0
    9.5566    0.3785    0.0000 O   0  0  0
   10.2122    0.7570    0.0000 C   0  0  0
   10.8678    0.3785    0.0000 C   0  0  0
   10.2122    1.5140    0.0000 C   0  0  0
    6.2787    1.5140    0.0000 C   0  0  0
    5.6231    1.8925    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  8  9  1
  9 10  1
 10 23  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 19 21  1
 13 22  1
 22 23  2
M  END
> <Name>
Molecule9295

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
166

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
325.44304

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9296
  MOLSOFT 08121118112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.9343    3.7850    0.0000 C   0  0  0
    6.9343    3.0280    0.0000 C   0  0  0
    7.5899    2.6495    0.0000 C   0  0  0
    6.2787    2.6495    0.0000 C   0  0  0
    5.6231    3.0280    0.0000 C   0  0  0
    4.9676    2.6495    0.0000 C   0  0  0
    4.9676    1.8925    0.0000 C   0  0  0
    5.6231    1.5140    0.0000 C   0  0  0
    6.2787    1.8925    0.0000 C   0  0  0
    4.3120    1.5140    0.0000 C   0  0  0
    4.3120    0.7570    0.0000 O   0  0  0
    3.6564    1.8925    0.0000 N   0  0  0
    3.0008    1.5140    0.0000 C   0  0  3
    2.3452    1.8925    0.0000 C   0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    1.6897    0.7570    0.0000 C   0  0  0
    1.0341    0.3785    0.0000 C   0  0  0
    0.3785    0.7570    0.0000 C   0  0  0
    0.3785    1.5140    0.0000 C   0  0  0
    1.0341    1.8925    0.0000 C   0  0  0
    3.0008    0.7570    0.0000 C   0  0  0
    3.6564    0.3785    0.0000 O   0  0  0
    2.3452    0.3785    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  9  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  7 10  1
 10 11  2
 10 12  1
 13 12  1
 13 14  1
 14 15  1
 15 20  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 13 21  1
 21 22  1
 21 23  2
M  END
> <Name>
Molecule9296

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
167

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
317.42258

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9297
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6564    5.4588    0.0000 C   0  0  0
    3.0008    5.0803    0.0000 C   0  0  0
    2.3452    5.4588    0.0000 N   0  0  0
    2.3452    6.2158    0.0000 C   0  0  0
    3.0008    6.5943    0.0000 C   0  0  0
    1.6897    6.5943    0.0000 O   0  0  0
    1.6897    5.0803    0.0000 C   0  0  0
    1.0341    5.4588    0.0000 C   0  0  0
    0.3785    5.0803    0.0000 C   0  0  0
    0.3785    4.3233    0.0000 C   0  0  0
    1.0341    3.9448    0.0000 C   0  0  0
    1.6897    4.3233    0.0000 C   0  0  0
    1.0341    3.1878    0.0000 C   0  0  0
    0.3785    2.8093    0.0000 C   0  0  0
    0.3785    2.0523    0.0000 C   0  0  0
    1.0341    1.6738    0.0000 N   0  0  0
    1.6897    2.0523    0.0000 C   0  0  0
    2.4096    1.8184    0.0000 C   0  0  0
    2.6435    1.0984    0.0000 C   0  0  0
    2.8775    0.3785    0.0000 N   0  0  0
    2.8546    2.4308    0.0000 C   0  0  0
    2.4096    3.0433    0.0000 N   0  0  0
    1.6897    2.8093    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  4  6  2
  3  7  1
  7 12  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 11 13  1
 13 23  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 23  1
 17 18  2
 18 19  1
 19 20  3
 18 21  1
 21 22  2
 22 23  1
M  END
> <Name>
Molecule9297

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
169

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
305.3339

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9298
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.3785    0.7837    0.0000 C   0  0  0
    1.1190    0.9411    0.0000 N   0  0  0
    1.6255    0.3785    0.0000 C   0  0  0
    1.3529    1.6610    0.0000 C   0  0  0
    2.0933    1.8184    0.0000 C   0  0  0
    2.3273    2.5383    0.0000 C   0  0  0
    1.8823    3.1508    0.0000 C   0  0  0
    2.3273    3.7632    0.0000 N   0  0  0
    3.0472    3.5293    0.0000 C   0  0  0
    3.7028    3.9078    0.0000 C   0  0  0
    4.3584    3.5293    0.0000 C   0  0  0
    4.3584    2.7723    0.0000 C   0  0  0
    5.0140    2.3938    0.0000 C   0  0  0
    5.6695    2.7723    0.0000 S   0  0  0
    6.0480    2.1167    0.0000 O   0  0  0
    5.2910    3.4279    0.0000 O   0  0  0
    6.3251    3.1508    0.0000 N   0  0  0
    6.4043    3.9036    0.0000 C   0  0  0
    7.1447    4.0610    0.0000 C   0  0  0
    7.5232    3.4054    0.0000 C   0  0  0
    7.0167    2.8429    0.0000 C   0  0  0
    3.7028    2.3938    0.0000 C   0  0  0
    3.0472    2.7723    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6 23  1
  6  7  2
  7  8  1
  8  9  1
  9 23  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  2
 14 16  2
 14 17  1
 17 21  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 12 22  1
 22 23  2
M  END
> <Name>
Molecule9298

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
171

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
335.46429

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9299
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.3785    3.0280    0.0000 C   0  0  0
    0.3785    2.2710    0.0000 N   0  0  0
    1.0341    1.8925    0.0000 S   0  0  0
    1.4126    2.5481    0.0000 O   0  0  0
    0.6556    1.2369    0.0000 O   0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    2.3452    1.8925    0.0000 C   0  0  0
    3.0008    1.5140    0.0000 C   0  0  0
    3.0008    0.7570    0.0000 C   0  0  0
    3.6564    0.3785    0.0000 C   0  0  0
    4.3120    0.7570    0.0000 C   0  0  0
    5.0319    0.5231    0.0000 N   0  0  0
    5.4769    1.1355    0.0000 C   0  0  0
    5.0319    1.7479    0.0000 C   0  0  0
    5.2659    2.4679    0.0000 C   0  0  0
    6.0063    2.6253    0.0000 C   0  0  0
    6.2402    3.3452    0.0000 C   0  0  0
    5.7337    3.9078    0.0000 N   0  0  0
    5.9676    4.6277    0.0000 C   0  0  0
    4.9933    3.7504    0.0000 C   0  0  0
    4.7593    3.0304    0.0000 C   0  0  0
    4.3120    1.5140    0.0000 C   0  0  0
    3.6564    1.8925    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  2
  3  6  1
  6  7  1
  7  8  1
  8 23  1
  8  9  2
  9 10  1
 10 11  2
 11 22  1
 11 12  1
 12 13  1
 13 14  2
 14 15  1
 15 21  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 18 20  1
 20 21  1
 14 22  1
 22 23  2
M  END
> <Name>
Molecule9299

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
174

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
335.46429

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9300
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
    6.5381    3.5559    0.0000 C   0  0  0
    5.7811    3.5559    0.0000 C   0  0  0
    5.4026    4.2115    0.0000 C   0  0  0
    4.6456    4.2115    0.0000 C   0  0  0
    4.2671    3.5559    0.0000 C   0  0  0
    4.6456    2.9004    0.0000 C   0  0  0
    5.4026    2.9004    0.0000 C   0  0  0
    3.5101    3.5559    0.0000 C   0  0  0
    3.0652    4.1684    0.0000 N   0  0  0
    2.3452    3.9344    0.0000 C   0  0  0
    1.6897    4.3129    0.0000 C   0  0  0
    1.0341    3.9344    0.0000 C   0  0  0
    1.0341    3.1774    0.0000 C   0  0  0
    0.3785    2.7989    0.0000 C   0  0  0
    1.6897    2.7989    0.0000 C   0  0  0
    2.3452    3.1774    0.0000 N   0  0  0
    3.0652    2.9435    0.0000 C   0  0  0
    3.2991    2.2236    0.0000 C   0  0  0
    2.7926    1.6610    0.0000 C   0  0  0
    2.0521    1.8184    0.0000 O   0  0  0
    3.0265    0.9411    0.0000 N   0  0  0
    3.7670    0.7837    0.0000 C   0  0  0
    2.5200    0.3785    0.0000 C   0  0  0
  1  2  1
  2  7  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  5  8  1
  8 17  2
  8  9  1
  9 10  2
 10 16  1
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 13 15  2
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  2
 19 21  1
 21 22  1
 21 23  1
M  END
> <Name>
Molecule9300

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
175

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
307.38953

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9301
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
    5.4395    5.2097    0.0000 C   0  0  0
    5.1316    4.5181    0.0000 C   0  0  0
    5.5101    3.8626    0.0000 C   0  0  0
    5.0035    3.3000    0.0000 N   0  0  0
    4.3120    3.6079    0.0000 C   0  0  0
    3.6564    3.2294    0.0000 N   0  0  0
    3.6564    2.4724    0.0000 C   0  0  0
    4.3120    2.0939    0.0000 O   0  0  0
    3.0008    2.0939    0.0000 C   0  0  0
    2.3452    2.4724    0.0000 C   0  0  0
    2.3452    3.2294    0.0000 O   0  0  0
    1.6897    2.0939    0.0000 C   0  0  0
    1.0341    2.4724    0.0000 C   0  0  0
    0.3785    2.0939    0.0000 C   0  0  0
    0.3785    1.3369    0.0000 C   0  0  0
    1.0341    0.9584    0.0000 C   0  0  0
    1.6897    1.3369    0.0000 C   0  0  0
    2.3452    0.9584    0.0000 S   0  0  0
    2.8318    0.3785    0.0000 O   0  0  0
    1.8587    0.3785    0.0000 O   0  0  0
    3.0008    1.3369    0.0000 N   0  0  0
    3.6564    0.9584    0.0000 C   0  0  0
    4.3911    4.3607    0.0000 S   0  0  0
  1  2  1
  2 23  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 21  1
  9 10  2
 10 11  1
 10 12  1
 12 17  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  1
 18 19  2
 18 20  2
 18 21  1
 21 22  1
  5 23  1
M  END
> <Name>
Molecule9301

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
176

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
351.40072

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9302
  MOLSOFT 08121118112D

 23 26  0  0  0  0  0  0  0  0999 V2000
    2.2194    0.3785    0.0000 C   0  0  0
    2.8692    0.7668    0.0000 C   0  0  0
    3.5653    0.4692    0.0000 N   0  0  0
    4.0634    1.0393    0.0000 C   0  0  0
    3.6751    1.6892    0.0000 C   0  0  0
    4.0036    2.3712    0.0000 C   0  0  0
    3.6751    3.0532    0.0000 N   0  0  0
    2.9371    3.2217    0.0000 C   0  0  0
    2.7686    3.9597    0.0000 C   0  0  0
    2.0453    4.1828    0.0000 C   0  0  0
    1.8768    4.9209    0.0000 C   0  0  0
    2.4317    5.4357    0.0000 C   0  0  0
    3.1551    5.2126    0.0000 C   0  0  0
    3.3236    4.4746    0.0000 C   0  0  0
    4.0469    4.2515    0.0000 F   0  0  0
    2.3452    2.7497    0.0000 C   0  0  0
    1.6897    3.1282    0.0000 C   0  0  0
    1.0341    2.7497    0.0000 C   0  0  0
    0.3785    3.1282    0.0000 Cl  0  0  0
    1.0341    1.9927    0.0000 C   0  0  0
    1.6897    1.6142    0.0000 C   0  0  0
    2.3452    1.9927    0.0000 C   0  0  0
    2.9371    1.5207    0.0000 N   0  0  0
  1  2  1
  2 23  1
  2  3  2
  3  4  1
  4  5  2
  5 23  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 14  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
  8 16  1
 16 22  1
 16 17  2
 17 18  1
 18 19  1
 18 20  2
 20 21  1
 21 22  2
 22 23  1
M  END
> <Name>
Molecule9302

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
177

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
325.76732

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9303
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.1551    0.3785    0.0000 O   0  0  0
    3.3236    1.1165    0.0000 C   0  0  0
    2.7686    1.6314    0.0000 C   0  0  0
    2.9371    2.3694    0.0000 N   0  0  0
    3.6751    2.5379    0.0000 C   0  0  0
    4.1471    1.9460    0.0000 O   0  0  0
    4.0036    3.2199    0.0000 C   0  0  3
    4.7606    3.2199    0.0000 O   0  0  0
    3.6751    3.9019    0.0000 N   0  0  0
    2.9371    4.0704    0.0000 C   0  0  0
    2.7686    4.8084    0.0000 C   0  0  0
    2.0453    5.0315    0.0000 C   0  0  0
    1.8768    5.7696    0.0000 C   0  0  0
    2.4317    6.2845    0.0000 C   0  0  0
    3.1551    6.0613    0.0000 C   0  0  0
    3.3236    5.3233    0.0000 C   0  0  0
    4.0469    5.1002    0.0000 F   0  0  0
    2.3452    3.5984    0.0000 C   0  0  0
    1.6897    3.9769    0.0000 C   0  0  0
    1.0341    3.5984    0.0000 C   0  0  0
    0.3785    3.9769    0.0000 Cl  0  0  0
    1.0341    2.8414    0.0000 C   0  0  0
    1.6897    2.4629    0.0000 C   0  0  0
    2.3452    2.8414    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4 24  1
  4  5  1
  5  6  2
  7  5  1
  7  8  1
  7  9  1
  9 10  2
 10 11  1
 11 16  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 10 18  1
 18 24  1
 18 19  2
 19 20  1
 20 21  1
 20 22  2
 22 23  1
 23 24  2
M  END
> <Name>
Molecule9303

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
179

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
348.75606

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9304
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.4769    0.3785    0.0000 F   0  0  0
    5.4769    1.1355    0.0000 C   0  0  0
    6.1325    1.5140    0.0000 C   0  0  0
    6.1325    2.2710    0.0000 C   0  0  0
    5.4769    2.6495    0.0000 C   0  0  0
    4.8213    2.2710    0.0000 C   0  0  0
    4.8213    1.5140    0.0000 C   0  0  0
    5.4769    3.4065    0.0000 C   0  0  3
    6.1325    3.7850    0.0000 C   0  0  0
    6.1325    4.5420    0.0000 C   0  0  0
    5.4769    4.9205    0.0000 N   0  0  0
    4.8213    4.5420    0.0000 C   0  0  0
    4.8213    3.7850    0.0000 C   0  0  3
    4.1657    3.4065    0.0000 C   0  0  0
    3.5101    3.7850    0.0000 O   0  0  0
    2.8546    3.4065    0.0000 C   0  0  0
    2.8546    2.6495    0.0000 C   0  0  0
    2.1990    2.2710    0.0000 C   0  0  0
    1.5434    2.6495    0.0000 C   0  0  0
    0.8235    2.4156    0.0000 O   0  0  0
    0.3785    3.0280    0.0000 C   0  0  0
    0.8235    3.6404    0.0000 O   0  0  0
    1.5434    3.4065    0.0000 C   0  0  0
    2.1990    3.7850    0.0000 C   0  0  0
  1  2  1
  2  7  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  8  5  1
  8 13  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 13 12  1
 13 14  1
 14 15  1
 15 16  1
 16 24  1
 16 17  2
 17 18  1
 18 19  2
 19 23  1
 19 20  1
 20 21  1
 21 22  1
 22 23  1
 23 24  2
M  END
> <Name>
Molecule9304

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
180

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
329.3654

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9305
  MOLSOFT 08121118112D

 24 24  0  0  0  0  0  0  0  0999 V2000
    5.6232    2.6495    0.0000 C   0  0  0
    4.9676    2.2710    0.0000 C   0  0  0
    4.9676    1.5140    0.0000 O   0  0  0
    4.3120    2.6495    0.0000 O   0  0  0
    3.6564    2.2710    0.0000 C   0  0  0
    3.0008    2.6495    0.0000 C   0  0  3
    3.0008    3.4065    0.0000 O   0  0  0
    2.3452    3.7850    0.0000 C   0  0  3
    2.3452    4.5420    0.0000 S   0  0  0
    1.6897    3.4065    0.0000 C   0  0  3
    1.0341    3.7850    0.0000 O   0  0  0
    1.0341    4.5420    0.0000 C   0  0  0
    1.6897    4.9205    0.0000 C   0  0  0
    0.3785    4.9205    0.0000 O   0  0  0
    1.6897    2.6495    0.0000 C   0  0  3
    1.0341    2.2710    0.0000 O   0  0  0
    1.0341    1.5140    0.0000 C   0  0  0
    0.3785    1.1355    0.0000 C   0  0  0
    1.6897    1.1355    0.0000 O   0  0  0
    2.3452    2.2710    0.0000 C   0  0  3
    2.3452    1.5140    0.0000 O   0  0  0
    3.0008    1.1355    0.0000 C   0  0  0
    3.0008    0.3785    0.0000 C   0  0  0
    3.6564    1.5140    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  6  5  1
  6 20  1
  6  7  1
  8  7  1
  8  9  1
  8 10  1
 10 11  1
 11 12  1
 12 13  1
 12 14  2
 10 15  1
 15 16  1
 16 17  1
 17 18  1
 17 19  2
 15 20  1
 20 21  1
 21 22  1
 22 23  1
 22 24  2
M  END
> <Name>
Molecule9305

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
181

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
364.36819

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9306
  MOLSOFT 08121118112D

 24 25  0  0  0  0  0  0  0  0999 V2000
    5.8634    1.5140    0.0000 C   0  0  0
    5.2078    1.1355    0.0000 C   0  0  0
    5.2078    0.3785    0.0000 C   0  0  0
    4.5522    1.5140    0.0000 N   0  0  0
    3.8966    1.1355    0.0000 C   0  0  0
    3.2411    1.5140    0.0000 C   0  0  0
    2.5855    1.1355    0.0000 C   0  0  3
    1.6897    1.6527    0.0000 C   0  0  0
    1.0341    1.2742    0.0000 C   0  0  0
    0.3785    1.6527    0.0000 C   0  0  0
    0.3785    2.4097    0.0000 C   0  0  0
    1.0341    2.7882    0.0000 C   0  0  0
    1.6897    2.4097    0.0000 C   0  0  0
    2.5855    1.8714    0.0000 C   0  0  0
    1.9299    2.2499    0.0000 C   0  0  0
    1.9299    3.0069    0.0000 C   0  0  0
    1.2743    3.3854    0.0000 C   0  0  0
    2.5855    3.3854    0.0000 C   0  0  0
    3.2411    3.0069    0.0000 C   0  0  0
    3.2411    2.2499    0.0000 C   0  0  0
    3.8966    1.8714    0.0000 O   0  0  0
    4.5522    2.2710    0.0000 C   0  0  0
    3.8966    2.6495    0.0000 C   0  0  0
    5.2078    2.6495    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  8 13  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
  7 14  1
 14 20  1
 14 15  2
 15 16  1
 16 17  1
 16 18  2
 18 19  1
 19 20  2
 20 21  1
  4 22  1
 22 23  1
 22 24  1
M  END
> <Name>
Molecule9306

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
182

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
325.48764

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9307
  MOLSOFT 08121118112D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -5.6729    2.6681    0.0000 C   0  0  0
   -6.8854    1.9681    0.0000 C   0  0  0
   -8.0978    2.6681    0.0000 C   0  0  0
   -9.3103    1.9681    0.0000 C   0  0  0
   -9.3103    0.5681    0.0000 C   0  0  0
   -8.0978   -0.1319    0.0000 C   0  0  0
   -6.8854    0.5681    0.0000 C   0  0  0
   -5.6729   -0.1319    0.0000 C   0  0  0
   -4.4606    0.5681    0.0000 C   0  0  0
   -3.2481   -0.1319    0.0000 C   0  0  0
   -2.0356    0.5681    0.0000 C   0  0  0
   -0.8233   -0.1319    0.0000 C   0  0  0
    0.3892    0.5681    0.0000 C   0  0  0
    1.6017   -0.1319    0.0000 C   0  0  0
    2.8142    0.5681    0.0000 C   0  0  0
    4.0265   -0.1319    0.0000 C   0  0  0
    4.0265   -1.5319    0.0000 O   0  0  0
    5.2390    0.5681    0.0000 O   0  0  0
    1.6017   -1.5319    0.0000 C   0  0  0
   -3.2481   -1.5319    0.0000 C   0  0  0
   -8.0978   -1.5319    0.0000 C   0  0  0
  -10.5226   -0.1319    0.0000 C   0  0  0
  -10.5226    2.6681    0.0000 O   0  0  0
  -11.7351    1.9681    0.0000 C   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 16 18  1
 14 19  1
 10 20  1
  6 21  1
  5 22  1
  4 23  1
 23 24  1
M  END
> <Name>
Molecule9307

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
184

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
326.42933

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9308
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.3120    3.0280    0.0000 C   0  0  0
    4.9676    2.6495    0.0000 C   0  0  0
    5.6231    3.0280    0.0000 C   0  0  0
    6.2787    2.6495    0.0000 C   0  0  0
    6.2787    1.8925    0.0000 C   0  0  0
    5.6231    1.5140    0.0000 C   0  0  0
    4.9676    1.8925    0.0000 C   0  0  0
    4.3120    1.5140    0.0000 N   0  0  0
    4.3120    0.7570    0.0000 C   0  0  3
    4.9676    0.3785    0.0000 C   0  0  0
    3.6564    0.3785    0.0000 N   0  0  0
    3.0008    0.7570    0.0000 C   0  0  0
    2.3452    0.3785    0.0000 C   0  0  0
    1.6897    0.7570    0.0000 C   0  0  0
    1.0341    0.3785    0.0000 Cl  0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    2.3452    1.8925    0.0000 C   0  0  0
    3.0008    1.5140    0.0000 C   0  0  0
    3.6564    1.8925    0.0000 C   0  0  0
    3.6564    2.6495    0.0000 O   0  0  0
    1.0341    1.8925    0.0000 S   0  0  0
    0.6556    1.2369    0.0000 N   0  0  0
    0.3785    2.2710    0.0000 O   0  0  0
    1.4126    2.5481    0.0000 O   0  0  0
  1  2  1
  2  7  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8 19  1
  9  8  1
  9 10  1
  9 11  1
 11 12  1
 12 18  2
 12 13  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 17 18  1
 18 19  1
 19 20  2
 16 21  1
 21 22  1
 21 23  2
 21 24  2
M  END
> <Name>
Molecule9308

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
186

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
365.83453

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9309
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.0341    4.9205    0.0000 C   0  0  0
    1.0341    4.1635    0.0000 N   0  0  0
    0.3785    3.7850    0.0000 C   0  0  0
    1.6897    3.7850    0.0000 C   0  0  0
    1.6897    3.0280    0.0000 C   0  0  0
    2.3452    2.6495    0.0000 C   0  0  0
    2.3452    1.8925    0.0000 N   0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    1.0341    1.8925    0.0000 C   0  0  0
    0.3785    1.5140    0.0000 C   0  0  0
    0.3785    0.7570    0.0000 C   0  0  0
    1.0341    0.3785    0.0000 C   0  0  0
    1.6897    0.7570    0.0000 C   0  0  0
    2.3452    0.3785    0.0000 S   0  0  0
    3.0008    0.7570    0.0000 C   0  0  0
    3.6564    0.3785    0.0000 C   0  0  0
    4.3120    0.7570    0.0000 C   0  0  0
    4.3120    1.5140    0.0000 C   0  0  0
    3.6564    1.8925    0.0000 C   0  0  0
    3.0008    1.5140    0.0000 C   0  0  0
    4.9676    1.8925    0.0000 C   0  0  0
    5.3461    1.2369    0.0000 F   0  0  0
    5.6232    2.2710    0.0000 F   0  0  0
    4.5891    2.5481    0.0000 F   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7 20  1
  7  8  1
  8 13  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 15 20  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 18 21  1
 21 22  1
 21 23  1
 21 24  1
M  END
> <Name>
Molecule9309

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
189

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
352.41706

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9310
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.3292    3.1022    0.0000 C   0  0  0
    7.5722    3.1022    0.0000 O   0  0  0
    7.1937    2.4467    0.0000 C   0  0  0
    7.5722    1.7911    0.0000 C   0  0  0
    8.3292    1.7911    0.0000 C   0  0  0
    7.1937    1.1355    0.0000 C   0  0  0
    6.4367    1.1355    0.0000 N   0  0  0
    6.0582    1.7911    0.0000 C   0  0  0
    5.3012    1.7911    0.0000 C   0  0  0
    4.9227    1.1355    0.0000 S   0  0  0
    5.3012    0.4799    0.0000 O   0  0  0
    4.1657    1.1355    0.0000 C   0  0  0
    3.7208    1.7479    0.0000 N   0  0  0
    3.0008    1.5140    0.0000 C   0  0  0
    2.3452    1.8925    0.0000 C   0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    1.6897    0.7570    0.0000 C   0  0  0
    2.3452    0.3785    0.0000 C   0  0  0
    3.0008    0.7570    0.0000 C   0  0  0
    3.7208    0.5231    0.0000 N   0  0  0
    1.0341    0.3785    0.0000 O   0  0  0
    0.3785    0.7570    0.0000 C   0  0  0
    6.4367    2.4467    0.0000 C   0  0  0
    6.0582    3.1022    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3 23  1
  3  4  2
  4  5  1
  4  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 20  2
 12 13  1
 13 14  1
 14 19  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  1
 17 21  1
 21 22  1
  8 23  2
 23 24  1
M  END
> <Name>
Molecule9310

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0
0

> <BrambillaIndex>
191
192

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
345.41605

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9311
  MOLSOFT 08121118112D

 21 25  0  0  0  0  0  0  0  0999 V2000
    4.3120    1.0129    0.0000 C   0  0  0
    3.6075    1.2724    0.0000 N   0  0  0
    3.6564    2.1484    0.0000 C   0  0  0
    3.0485    2.5060    0.0000 C   0  0  0
    2.3452    2.1484    0.0000 C   0  0  3
    2.3452    1.3914    0.0000 C   0  0  3
    1.6897    1.0129    0.0000 C   0  0  0
    1.0341    1.3914    0.0000 C   0  0  0
    1.0341    2.1484    0.0000 C   0  0  0
    0.3785    2.5269    0.0000 O   0  0  0
    1.6897    2.5269    0.0000 C   0  0  3
    2.0215    3.4709    0.0000 O   0  0  0
    3.0073    3.2996    0.0000 C   0  0  0
    3.6534    3.6941    0.0000 C   0  0  0
    3.6349    4.4508    0.0000 O   0  0  0
    4.3181    3.3317    0.0000 C   0  0  0
    4.3366    2.5749    0.0000 C   0  0  0
    3.6905    2.1805    0.0000 C   0  0  0
    3.6824    1.3925    0.0000 C   0  0  0
    3.0008    1.0129    0.0000 C   0  0  3
    3.0258    2.5428    0.0000 C   0  0  0
  1  2  1
 20  2  1
  2  3  1
  3  4  1
  5  4  1
  5 11  1
  5 21  1
  5  6  1
  6 20  1
  6  7  1
  7  8  1
  8  9  1
  9 10  2
 11  9  1
 11 12  1
 12 13  1
 13 21  1
 13 14  2
 14 15  1
 14 16  1
 16 17  2
 17 18  1
 18 19  1
 20 19  1
 18 21  2
M  END
> <Name>
Molecule9311

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
193

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
285.33765

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9312
  MOLSOFT 08121118112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.3452    0.3785    0.0000 C   0  0  0
    2.3452    1.1355    0.0000 C   0  0  0
    3.0008    1.5140    0.0000 C   0  0  0
    3.0008    2.2710    0.0000 N   0  0  0
    2.3452    2.6495    0.0000 C   0  0  0
    2.3452    3.4065    0.0000 C   0  0  3
    1.6897    3.7850    0.0000 C   0  0  0
    1.0341    3.4065    0.0000 S   0  0  0
    0.3785    3.7850    0.0000 C   0  0  0
    3.0008    3.7850    0.0000 C   0  0  0
    3.6564    3.4065    0.0000 C   0  0  3
    3.6564    2.6495    0.0000 C   0  0  3
    4.3120    2.2710    0.0000 C   0  0  0
    4.9676    2.6495    0.0000 C   0  0  0
    5.7701    2.4790    0.0000 C   0  0  0
    6.1721    3.1752    0.0000 N   0  0  0
    5.6231    3.7850    0.0000 C   0  0  0
    5.6231    4.5420    0.0000 C   0  0  0
    4.9676    4.9205    0.0000 C   0  0  0
    4.3120    4.5420    0.0000 C   0  0  0
    4.3120    3.7850    0.0000 C   0  0  0
    4.9676    3.4065    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
 12  4  1
  4  5  1
  6  5  1
  6  7  1
  7  8  1
  8  9  1
  6 10  1
 11 10  1
 11 21  1
 11 12  1
 12 13  1
 13 14  1
 14 22  1
 14 15  2
 15 16  1
 16 17  1
 17 22  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
M  END
> <Name>
Molecule9312

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
194

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
314.48814

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9313
  MOLSOFT 08121118112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    5.3199    1.3565    0.0000 O   0  0  0
    4.6131    1.0852    0.0000 P   0  0  0
    4.8844    0.3785    0.0000 O   0  0  0
    3.9064    0.8139    0.0000 O   0  0  0
    4.3418    1.7919    0.0000 O   0  0  0
    3.5942    1.9104    0.0000 C   0  0  0
    3.3229    2.6171    0.0000 N   0  0  0
    3.7352    3.2520    0.0000 C   0  0  0
    4.4911    3.2916    0.0000 O   0  0  0
    3.2588    3.8403    0.0000 N   0  0  0
    2.5521    3.5690    0.0000 C   0  0  0
    2.5917    2.8130    0.0000 C   0  0  0
    2.0034    2.3366    0.0000 O   0  0  0
    1.9172    3.9813    0.0000 C   0  0  0
    1.9568    4.7372    0.0000 C   0  0  0
    1.3219    5.1495    0.0000 C   0  0  0
    0.6474    4.8058    0.0000 C   0  0  0
    0.6078    4.0499    0.0000 C   0  0  0
    1.2427    3.6376    0.0000 C   0  0  0
    1.6897    3.2459    0.0000 C   0  0  0
    1.0341    3.6244    0.0000 C   0  0  0
    0.3785    3.2459    0.0000 C   0  0  0
    0.3785    2.4889    0.0000 C   0  0  0
    1.0341    2.1104    0.0000 C   0  0  0
    1.6897    2.4889    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  2
  2  5  1
  5  6  1
  6  7  1
  7 12  1
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  1
 12 13  2
 11 14  1
 14 19  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 11 20  1
 20 25  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
M  END
> <Name>
Molecule9313

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
195

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
362.27386

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9314
  MOLSOFT 08121118112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.4787    4.9171    0.0000 F   0  0  0
    1.2020    5.1402    0.0000 C   0  0  0
    1.3705    5.8782    0.0000 C   0  0  0
    2.0938    6.1014    0.0000 C   0  0  0
    2.6488    5.5865    0.0000 C   0  0  0
    2.4803    4.8484    0.0000 C   0  0  0
    1.7569    4.6253    0.0000 C   0  0  0
    1.5885    3.8873    0.0000 C   0  0  0
    0.8505    3.7188    0.0000 N   0  0  0
    0.5220    3.0368    0.0000 C   0  0  0
    0.8505    2.3548    0.0000 C   0  0  0
    0.3785    1.7629    0.0000 S   0  0  0
    1.5885    2.1863    0.0000 N   0  0  0
    1.7570    1.4483    0.0000 C   0  0  0
    1.2020    0.9334    0.0000 C   0  0  0
    0.6871    1.4883    0.0000 F   0  0  0
    0.6471    0.4185    0.0000 F   0  0  0
    1.7169    0.3785    0.0000 F   0  0  0
    2.1803    2.6583    0.0000 C   0  0  0
    2.8359    2.2798    0.0000 C   0  0  0
    3.4915    2.6583    0.0000 C   0  0  0
    3.4915    3.4153    0.0000 C   0  0  0
    4.1471    3.7938    0.0000 Cl  0  0  0
    2.8359    3.7938    0.0000 C   0  0  0
    2.1803    3.4153    0.0000 C   0  0  0
  1  2  1
  2  7  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8 25  1
  8  9  2
  9 10  1
 10 11  1
 11 12  2
 11 13  1
 13 14  1
 14 15  1
 15 16  1
 15 17  1
 15 18  1
 13 19  1
 19 25  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 22 24  1
 24 25  2
M  END
> <Name>
Molecule9314

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
196

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
386.79425

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9315
  MOLSOFT 08121118112D

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.8634    1.8925    0.0000 C   0  0  0
    5.2078    1.5140    0.0000 C   0  0  0
    5.2078    0.7570    0.0000 C   0  0  0
    4.5522    1.8925    0.0000 N   0  0  0
    3.8966    1.5140    0.0000 C   0  0  0
    3.2411    1.8925    0.0000 C   0  0  0
    2.5855    1.5140    0.0000 C   0  0  3
    2.5855    0.7570    0.0000 C   0  0  0
    1.9299    0.3785    0.0000 N   0  0  0
    3.2411    0.3785    0.0000 O   0  0  0
    1.6897    2.0312    0.0000 C   0  0  0
    1.6897    2.7882    0.0000 C   0  0  0
    1.0341    3.1667    0.0000 C   0  0  0
    0.3785    2.7882    0.0000 C   0  0  0
    0.3785    2.0312    0.0000 C   0  0  0
    1.0341    1.6527    0.0000 C   0  0  0
    2.5855    2.2710    0.0000 C   0  0  0
    3.2411    2.6495    0.0000 C   0  0  0
    3.2411    3.4065    0.0000 C   0  0  0
    2.5855    3.7850    0.0000 C   0  0  0
    1.9299    3.4065    0.0000 C   0  0  0
    1.9299    2.6495    0.0000 N   0  0  0
    4.5522    2.6495    0.0000 C   0  0  0
    3.8966    3.0280    0.0000 C   0  0  0
    5.2078    3.0280    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  8 10  2
  7 11  1
 11 16  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  7 17  1
 17 22  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
  4 23  1
 23 24  1
 23 25  1
M  END
> <Name>
Molecule9315

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
197

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
339.47446

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9316
  MOLSOFT 08121118112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.2787    4.9205    0.0000 C   0  0  0
    6.2787    4.1635    0.0000 C   0  0  0
    5.6231    3.7850    0.0000 C   0  0  0
    4.9676    4.1635    0.0000 O   0  0  0
    5.6231    3.0280    0.0000 N   0  0  0
    4.9676    2.6495    0.0000 C   0  0  0
    4.3120    3.0280    0.0000 C   0  0  0
    3.6564    2.6495    0.0000 C   0  0  0
    3.6564    1.8925    0.0000 N   0  0  0
    3.0008    1.5140    0.0000 C   0  0  0
    2.3452    1.8925    0.0000 C   0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    1.0341    1.8925    0.0000 C   0  0  0
    0.3785    1.5140    0.0000 C   0  0  0
    0.3785    0.7570    0.0000 C   0  0  0
    1.0341    0.3785    0.0000 C   0  0  0
    1.6897    0.7570    0.0000 C   0  0  0
    4.3120    1.5140    0.0000 C   0  0  0
    4.9676    1.8925    0.0000 C   0  0  0
    6.2787    2.6495    0.0000 C   0  0  0
    6.2787    1.8925    0.0000 C   0  0  0
    6.9343    1.5140    0.0000 C   0  0  0
    7.5899    1.8925    0.0000 C   0  0  0
    7.5899    2.6495    0.0000 C   0  0  0
    6.9343    3.0280    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  2
  3  5  1
  5  6  1
  6 19  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 17  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
  9 18  1
 18 19  1
  5 20  1
 20 25  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
M  END
> <Name>
Molecule9316

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
200

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
336.47052

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9317
  MOLSOFT 08121118112D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.0341    5.6775    0.0000 C   0  0  0
    1.6897    5.2990    0.0000 C   0  0  0
    1.6897    4.5420    0.0000 C   0  0  0
    2.3452    4.1635    0.0000 C   0  0  0
    2.3452    3.4065    0.0000 N   0  0  0
    3.0008    3.0280    0.0000 C   0  0  0
    3.6564    3.4065    0.0000 C   0  0  0
    4.3120    3.0280    0.0000 C   0  0  0
    4.3120    2.2710    0.0000 C   0  0  0
    3.6564    1.8925    0.0000 C   0  0  0
    3.0008    2.2710    0.0000 C   0  0  0
    2.3452    1.8925    0.0000 O   0  0  0
    1.6897    2.2710    0.0000 C   0  0  0
    1.6897    3.0280    0.0000 C   0  0  0
    1.0341    3.4065    0.0000 C   0  0  0
    0.3785    3.0280    0.0000 C   0  0  0
    0.3785    2.2710    0.0000 C   0  0  0
    1.0341    1.8925    0.0000 C   0  0  0
    3.6564    1.1355    0.0000 S   0  0  0
    4.4134    1.1355    0.0000 N   0  0  0
    3.6564    0.3785    0.0000 O   0  0  0
    2.8994    1.1355    0.0000 O   0  0  0
    4.9676    3.4065    0.0000 C   0  0  0
    4.9676    4.1635    0.0000 O   0  0  0
    5.6231    3.0280    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6 11  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 18  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 10 19  1
 19 20  1
 19 21  2
 19 22  2
  8 23  1
 23 24  1
 23 25  2
M  END
> <Name>
Molecule9317

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
201

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
364.4161

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9318
  MOLSOFT 08121118112D

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.3785    6.4345    0.0000 C   0  0  0
    1.0341    6.0560    0.0000 C   0  0  0
    1.0341    5.2990    0.0000 C   0  0  0
    1.6897    4.9205    0.0000 N   0  0  0
    1.6897    4.1635    0.0000 C   0  0  0
    2.3452    3.7850    0.0000 C   0  0  3
    3.0008    4.1635    0.0000 O   0  0  0
    2.3452    3.0280    0.0000 C   0  0  0
    3.0008    2.6495    0.0000 O   0  0  0
    3.0008    1.8925    0.0000 C   0  0  0
    2.3452    1.5140    0.0000 C   0  0  0
    2.3452    0.7570    0.0000 C   0  0  0
    3.0008    0.3785    0.0000 C   0  0  0
    3.6564    0.7570    0.0000 C   0  0  0
    3.6564    1.5140    0.0000 C   0  0  0
    4.3120    1.8925    0.0000 C   0  0  0
    4.3120    2.6495    0.0000 O   0  0  0
    4.9676    1.5140    0.0000 C   0  0  0
    5.6231    1.8925    0.0000 C   0  0  0
    6.2787    1.5140    0.0000 C   0  0  0
    6.9343    1.8925    0.0000 C   0  0  0
    7.5899    1.5140    0.0000 C   0  0  0
    7.5899    0.7570    0.0000 C   0  0  0
    6.9343    0.3785    0.0000 C   0  0  0
    6.2787    0.7570    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  8  9  1
  9 10  1
 10 15  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 16 18  1
 18 19  1
 19 20  1
 20 25  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
M  END
> <Name>
Molecule9318

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
202

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
341.44398

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9319
  MOLSOFT 08121118112D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.5522    0.3785    0.0000 C   0  0  0
    3.8966    0.7570    0.0000 C   0  0  0
    3.8966    1.5140    0.0000 O   0  0  0
    3.2411    1.8925    0.0000 C   0  0  0
    2.5855    1.5140    0.0000 O   0  0  0
    3.2411    2.6495    0.0000 C   0  0  0
    3.8966    3.0280    0.0000 C   0  0  0
    4.5522    2.6495    0.0000 C   0  0  0
    3.8966    3.7850    0.0000 N   0  0  0
    3.2411    4.1635    0.0000 C   0  0  0
    3.2411    4.9205    0.0000 C   0  0  0
    2.5855    3.7850    0.0000 C   0  0  0
    1.9299    4.1635    0.0000 C   0  0  0
    1.9299    4.9205    0.0000 O   0  0  0
    1.2743    3.7850    0.0000 O   0  0  0
    0.6187    4.1635    0.0000 C   0  0  0
    2.5855    3.0280    0.0000 C   0  0  3
    1.6897    2.5108    0.0000 C   0  0  0
    1.0341    2.8893    0.0000 C   0  0  0
    0.3785    2.5108    0.0000 C   0  0  0
    0.3785    1.7538    0.0000 C   0  0  0
    1.0341    1.3753    0.0000 C   0  0  0
    1.0341    0.6183    0.0000 Cl  0  0  0
    1.6897    1.7538    0.0000 C   0  0  0
    2.3452    1.3753    0.0000 Cl  0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  4  6  2
 17  6  1
  6  7  1
  7  8  1
  7  9  2
  9 10  1
 10 11  1
 10 12  2
 12 13  1
 13 14  2
 13 15  1
 15 16  1
 17 12  1
 17 18  1
 18 24  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  1
 22 24  2
 24 25  1
M  END
> <Name>
Molecule9319

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
203

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
384.25375

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9320
  MOLSOFT 08121118112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.3785    1.4269    0.0000 C   0  0  0
    1.0341    1.0484    0.0000 C   0  0  0
    1.6897    1.4269    0.0000 C   0  0  0
    2.3452    1.0484    0.0000 C   0  0  0
    3.0008    1.4269    0.0000 C   0  0  0
    3.0008    2.1839    0.0000 C   0  0  0
    3.6564    2.5624    0.0000 C   0  0  0
    4.3120    2.1839    0.0000 C   0  0  0
    4.9676    2.5624    0.0000 O   0  0  0
    5.6232    2.1839    0.0000 C   0  0  0
    6.2787    2.5624    0.0000 C   0  0  0
    6.9343    2.1839    0.0000 C   0  0  0
    6.9343    1.4269    0.0000 C   0  0  0
    7.5899    1.0484    0.0000 C   0  0  0
    8.2455    1.4269    0.0000 C   0  0  3
    8.3246    2.1797    0.0000 S   0  0  0
    9.0651    2.3371    0.0000 C   0  0  0
    9.3730    3.0287    0.0000 O   0  0  0
    9.4436    1.6815    0.0000 N   0  0  0
    8.9370    1.1190    0.0000 C   0  0  0
    9.0944    0.3785    0.0000 O   0  0  0
    6.2787    1.0484    0.0000 C   0  0  0
    5.6231    1.4269    0.0000 C   0  0  0
    2.3452    2.5624    0.0000 N   0  0  0
    1.6897    2.1839    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3 25  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 23  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 15 14  1
 15 20  1
 15 16  1
 16 17  1
 17 18  2
 17 19  1
 19 20  1
 20 21  2
 13 22  1
 22 23  2
  6 24  1
 24 25  2
M  END
> <Name>
Molecule9320

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
204

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
356.4387

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9321
  MOLSOFT 08121118112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.0008    1.5140    0.0000 C   0  0  0
    2.3452    1.8925    0.0000 N   0  0  0
    2.3452    2.6495    0.0000 C   0  0  0
    3.0008    3.0280    0.0000 C   0  0  0
    3.0008    3.7850    0.0000 O   0  0  0
    3.6564    4.1635    0.0000 C   0  0  0
    4.3120    3.7850    0.0000 C   0  0  0
    4.9676    4.1635    0.0000 C   0  0  0
    4.9676    4.9205    0.0000 C   0  0  0
    5.6231    5.2990    0.0000 C   0  0  0
    6.2787    4.9205    0.0000 C   0  0  3
    6.3579    4.1676    0.0000 S   0  0  0
    7.0983    4.0103    0.0000 C   0  0  0
    7.4062    3.3187    0.0000 O   0  0  0
    7.4768    4.6658    0.0000 N   0  0  0
    6.9703    5.2284    0.0000 C   0  0  0
    7.1277    5.9689    0.0000 O   0  0  0
    4.3120    5.2990    0.0000 C   0  0  0
    3.6564    4.9205    0.0000 C   0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    1.6897    0.7570    0.0000 C   0  0  0
    1.0341    0.3785    0.0000 C   0  0  0
    0.3785    0.7570    0.0000 C   0  0  0
    0.3785    1.5140    0.0000 C   0  0  0
    1.0341    1.8925    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6 19  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 11 10  1
 11 16  1
 11 12  1
 12 13  1
 13 14  2
 13 15  1
 15 16  1
 16 17  2
  9 18  1
 18 19  2
  2 20  1
 20 25  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
M  END
> <Name>
Molecule9321

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
205

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
357.42676

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9322
  MOLSOFT 08121118112D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.9676    2.6495    0.0000 C   0  0  0
    4.9676    1.8925    0.0000 S   0  0  0
    4.3120    1.5140    0.0000 C   0  0  0
    4.3120    0.7570    0.0000 C   0  0  0
    3.6564    0.3785    0.0000 C   0  0  0
    3.0008    0.7570    0.0000 C   0  0  0
    2.3452    0.3785    0.0000 S   0  0  0
    1.6897    0.7570    0.0000 C   0  0  0
    1.0341    0.3785    0.0000 C   0  0  0
    0.3785    0.7570    0.0000 C   0  0  0
    0.3785    1.5140    0.0000 C   0  0  0
    1.0341    1.8925    0.0000 C   0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    2.3452    1.8925    0.0000 N   0  0  0
    2.3452    2.6495    0.0000 C   0  0  0
    1.6897    3.0280    0.0000 C   0  0  0
    1.6897    3.7850    0.0000 C   0  0  3
    2.3452    4.1635    0.0000 C   0  0  0
    2.3452    4.9205    0.0000 C   0  0  0
    1.6897    5.2990    0.0000 C   0  0  0
    1.0341    4.9205    0.0000 C   0  0  0
    1.0341    4.1635    0.0000 N   0  0  0
    0.3785    3.7850    0.0000 C   0  0  0
    3.0008    1.5140    0.0000 C   0  0  0
    3.6564    1.8925    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3 25  1
  3  4  2
  4  5  1
  5  6  2
  6 24  1
  6  7  1
  7  8  1
  8 13  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 15 16  1
 17 16  1
 17 22  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  1
 14 24  1
 24 25  2
M  END
> <Name>
Molecule9322

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
207

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
370.57453

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9323
  MOLSOFT 08121118112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.7471    3.1022    0.0000 C   0  0  0
    5.1256    2.4467    0.0000 C   0  0  0
    5.8826    2.4467    0.0000 C   0  0  0
    6.2611    1.7911    0.0000 C   0  0  0
    5.8826    1.1355    0.0000 C   0  0  0
    5.1256    1.1355    0.0000 N   0  0  0
    4.7471    1.7911    0.0000 C   0  0  0
    3.9901    1.7911    0.0000 C   0  0  0
    3.6116    1.1355    0.0000 S   0  0  0
    3.9901    0.4799    0.0000 O   0  0  0
    2.8546    1.1355    0.0000 C   0  0  0
    2.4096    1.7479    0.0000 N   0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    1.0341    1.8925    0.0000 C   0  0  0
    0.3785    1.5140    0.0000 C   0  0  0
    0.3785    0.7570    0.0000 C   0  0  0
    1.0341    0.3785    0.0000 C   0  0  0
    1.6897    0.7570    0.0000 C   0  0  0
    2.4096    0.5231    0.0000 N   0  0  0
    6.2611    3.1022    0.0000 O   0  0  0
    7.0181    3.1022    0.0000 C   0  0  0
    7.3966    3.7578    0.0000 C   0  0  0
    6.7410    4.1363    0.0000 F   0  0  0
    7.7751    4.4134    0.0000 F   0  0  0
    8.0521    3.3793    0.0000 F   0  0  0
  1  2  1
  2  7  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 19  1
 11 12  2
 12 13  1
 13 18  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  1
  3 20  1
 20 21  1
 21 22  1
 22 23  1
 22 24  1
 22 25  1
M  END
> <Name>
Molecule9323

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
209

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
369.36146

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9324
  MOLSOFT 08121118112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    5.7953    3.9383    0.0000 C   0  0  0
    6.3579    3.4318    0.0000 C   0  0  0
    7.0983    3.5891    0.0000 C   0  0  0
    7.4768    2.9336    0.0000 C   0  0  0
    6.9703    2.3710    0.0000 S   0  0  0
    6.2787    2.6789    0.0000 C   0  0  0
    5.6231    2.3004    0.0000 C   0  0  0
    4.9676    2.6789    0.0000 C   0  0  0
    4.3120    2.3004    0.0000 C   0  0  0
    3.6564    2.6789    0.0000 C   0  0  0
    3.0008    2.3004    0.0000 N   0  0  0
    3.0008    1.5434    0.0000 C   0  0  0
    2.3452    1.1649    0.0000 C   0  0  0
    1.6897    1.5434    0.0000 C   0  0  0
    1.6897    2.3004    0.0000 C   0  0  3
    2.3452    2.6789    0.0000 C   0  0  0
    1.0341    2.6789    0.0000 C   0  0  0
    0.3785    2.3004    0.0000 O   0  0  0
    1.0341    3.4359    0.0000 O   0  0  0
    5.6231    1.5434    0.0000 C   0  0  0
    5.0107    1.0984    0.0000 S   0  0  0
    5.2447    0.3785    0.0000 C   0  0  0
    6.0017    0.3785    0.0000 C   0  0  0
    6.2356    1.0985    0.0000 C   0  0  0
    6.9555    1.3324    0.0000 C   0  0  0
  1  2  1
  2  6  2
  2  3  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 16  1
 11 12  1
 12 13  1
 13 14  1
 15 14  1
 15 16  1
 15 17  1
 17 18  1
 17 19  2
  7 20  1
 20 24  2
 20 21  1
 21 22  1
 22 23  2
 23 24  1
 24 25  1
M  END
> <Name>
Molecule9324

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
210

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
375.548

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9325
  MOLSOFT 08121118112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    5.6517    1.5830    0.0000 C   0  0  0
    4.9881    1.9473    0.0000 O   0  0  0
    4.3407    1.5546    0.0000 C   0  0  0
    4.3593    0.7974    0.0000 C   0  0  0
    3.7151    0.3991    0.0000 C   0  0  0
    3.0460    0.7529    0.0000 C   0  0  0
    2.3592    0.3785    0.0000 C   0  0  0
    1.8536    0.8736    0.0000 C   0  0  3
    1.0341    1.1574    0.0000 N   0  0  0
    0.3785    0.7789    0.0000 C   0  0  0
    1.0341    1.9144    0.0000 C   0  0  0
    1.6897    2.2929    0.0000 C   0  0  0
    2.3452    1.9144    0.0000 C   0  0  3
    3.1647    2.1983    0.0000 C   0  0  3
    3.6546    2.6807    0.0000 O   0  0  0
    3.6987    1.8982    0.0000 C   0  0  0
    3.0268    1.5348    0.0000 C   0  0  0
    3.6564    1.9144    0.0000 C   0  0  0
    4.3120    2.2929    0.0000 O   0  0  0
    3.6564    1.1574    0.0000 C   0  0  0
    3.0008    0.7789    0.0000 C   0  0  0
    2.3452    1.1574    0.0000 C   0  0  3
    1.6897    1.5359    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3 16  1
  3  4  2
  4  5  1
  5  6  2
  6 17  1
  6  7  1
  8  7  1
  8 22  1
  8  9  1
  9 10  1
  9 11  1
 11 12  1
 13 12  1
 13 17  1
 13 22  1
 13 14  1
 14 15  1
 15 16  1
 16 17  2
 14 18  1
 18 19  2
 18 20  1
 20 21  1
 22 21  1
 22 23  1
M  END
> <Name>
Molecule9325

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
212

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
315.36363

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9326
  MOLSOFT 08121118112D

 24 28  0  0  0  0  0  0  0  0999 V2000
    0.3785    0.7227    0.0000 O   0  0  0
    1.0246    1.1171    0.0000 C   0  0  0
    1.0061    1.8739    0.0000 C   0  0  0
    1.6522    2.2683    0.0000 C   0  0  0
    2.3169    1.9060    0.0000 C   0  0  0
    3.0033    2.2929    0.0000 C   0  0  0
    3.4991    1.8271    0.0000 C   0  0  3
    4.3284    1.5140    0.0000 N   0  0  0
    4.9840    1.8925    0.0000 C   0  0  0
    5.6396    1.5140    0.0000 C   0  0  0
    5.8355    0.7828    0.0000 C   0  0  0
    6.5667    0.9787    0.0000 C   0  0  0
    6.3708    1.7099    0.0000 C   0  0  0
    4.3284    0.7570    0.0000 C   0  0  0
    3.5874    0.3903    0.0000 C   0  0  0
    3.0173    0.7570    0.0000 C   0  0  3
    3.6729    0.3785    0.0000 C   0  0  0
    4.2956    0.7957    0.0000 C   0  0  0
    4.3168    1.4373    0.0000 C   0  0  0
    3.6729    1.8925    0.0000 C   0  0  0
    3.0173    1.5140    0.0000 C   0  0  3
    2.3617    1.8925    0.0000 O   0  0  0
    2.3354    1.1492    0.0000 C   0  0  0
    1.6893    0.7548    0.0000 C   0  0  0
  1  2  1
  2 24  1
  2  3  2
  3  4  1
  4  5  2
  5 23  1
  5  6  1
  7  6  1
  7 21  1
  7  8  1
  8  9  1
  9 10  1
 10 13  1
 10 11  1
 11 12  1
 12 13  1
  8 14  1
 14 15  1
 16 15  1
 16 21  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 21 20  1
 21 22  1
 16 23  1
 23 24  2
M  END
> <Name>
Molecule9326

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
213

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
327.46046

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9327
  MOLSOFT 08121118112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.4005    5.2960    0.0000 C   0  0  0
    3.6891    5.0371    0.0000 C   0  0  0
    3.5577    5.7826    0.0000 C   0  0  0
    3.9970    4.3455    0.0000 O   0  0  0
    3.4345    3.8390    0.0000 C   0  0  3
    3.4345    3.0820    0.0000 C   0  0  0
    2.7789    2.7035    0.0000 O   0  0  0
    2.1233    3.0820    0.0000 C   0  0  3
    2.0442    2.3292    0.0000 C   0  0  0
    2.6566    1.8842    0.0000 O   0  0  0
    2.5775    1.1314    0.0000 S   0  0  0
    1.8246    1.2105    0.0000 N   0  0  0
    2.4983    0.3785    0.0000 O   0  0  0
    3.3303    1.0522    0.0000 O   0  0  0
    1.4033    2.8481    0.0000 O   0  0  0
    0.9584    3.4605    0.0000 C   0  0  0
    0.3785    3.9471    0.0000 C   0  0  0
    0.3785    2.9739    0.0000 C   0  0  0
    1.4033    4.0729    0.0000 O   0  0  0
    2.1233    3.8390    0.0000 C   0  0  3
    2.7789    4.2175    0.0000 C   0  0  3
    2.9363    4.9580    0.0000 O   0  0  0
  1  2  1
  2 22  1
  2  3  1
  2  4  1
  5  4  1
  5 21  1
  5  6  1
  6  7  1
  8  7  1
  8 20  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 11 13  2
 11 14  2
  8 15  1
 15 16  1
 16 17  1
 16 18  1
 16 19  1
 20 19  1
 20 21  1
 21 22  1
M  END
> <Name>
Molecule9327

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
214

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
339.36204

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9328
  MOLSOFT 08121118112D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.2122    2.6495    0.0000 O   0  0  0
    9.5566    3.0280    0.0000 C   0  0  0
    9.5566    3.7850    0.0000 O   0  0  0
    8.9011    2.6495    0.0000 C   0  0  0
    8.2455    3.0280    0.0000 C   0  0  0
    7.5899    2.6495    0.0000 N   0  0  0
    6.9343    3.0280    0.0000 C   0  0  0
    6.9343    3.7850    0.0000 O   0  0  0
    6.2787    2.6495    0.0000 C   0  0  0
    5.6231    3.0280    0.0000 C   0  0  0
    4.9676    2.6495    0.0000 C   0  0  0
    4.9676    1.8925    0.0000 C   0  0  0
    5.6231    1.5140    0.0000 C   0  0  0
    6.2787    1.8925    0.0000 C   0  0  0
    4.3120    1.5140    0.0000 N   0  0  0
    3.6564    1.8925    0.0000 N   0  0  0
    3.0008    1.5140    0.0000 C   0  0  0
    3.0008    0.7570    0.0000 C   0  0  0
    2.3452    0.3785    0.0000 C   0  0  0
    1.6897    0.7570    0.0000 C   0  0  0
    1.0341    0.3785    0.0000 O   0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    2.3452    1.8925    0.0000 C   0  0  0
    1.0341    1.8925    0.0000 C   0  0  0
    0.3785    1.5140    0.0000 O   0  0  0
    1.0341    2.6495    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  2
  7  9  1
  9 14  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 12 15  1
 15 16  2
 16 17  1
 17 23  2
 17 18  1
 18 19  2
 19 20  1
 20 21  1
 20 22  2
 22 23  1
 22 24  1
 24 25  1
 24 26  2
M  END
> <Name>
Molecule9328

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
217

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
357.31749

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
1

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9329
  MOLSOFT 08121118112D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -4.0446    4.8460    0.0000 C   0  0  0
   -4.0446    3.4460    0.0000 C   0  0  0
   -2.8321    2.7460    0.0000 C   0  0  0
   -2.8321    1.3460    0.0000 C   0  0  0
   -4.0446    0.6461    0.0000 C   0  0  0
   -5.2571    1.3460    0.0000 C   0  0  0
   -5.2571    2.7460    0.0000 C   0  0  0
   -4.0446   -0.7539    0.0000 C   0  0  0
   -5.2571   -1.4539    0.0000 C   0  0  0
   -6.4694   -0.7539    0.0000 C   0  0  0
   -7.6819   -1.4539    0.0000 N   0  0  0
   -7.8281   -2.8463    0.0000 C   0  0  0
   -9.1976   -3.1373    0.0000 C   0  0  0
   -9.8976   -1.9248    0.0000 C   0  0  0
   -8.9609   -0.8844    0.0000 C   0  0  0
   -2.8321   -1.4539    0.0000 C   0  0  0
   -2.8321   -2.8539    0.0000 C   0  0  0
   -1.6196   -3.5539    0.0000 C   0  0  0
   -0.4073   -2.8539    0.0000 C   0  0  0
   -0.4073   -1.4539    0.0000 C   0  0  0
   -1.6196   -0.7539    0.0000 N   0  0  0
    0.8051   -0.7539    0.0000 C   0  0  0
    2.0176   -1.4539    0.0000 C   0  0  0
    3.2299   -0.7539    0.0000 C   0  0  0
    3.2299    0.6461    0.0000 O   0  0  0
    4.4424   -1.4539    0.0000 O   0  0  0
  1  2  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  2  7  1
  5  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 15  1
 11 15  1
  8 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 16 21  1
 20 22  1
 22 23  2
 23 24  1
 24 25  2
 24 26  1
M  END
> <Name>
Molecule9329

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
219

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
348.43816

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9330
  MOLSOFT 08121118112D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.9775    0.3785    0.0000 C   0  0  0
    4.8201    1.1190    0.0000 C   0  0  0
    5.3827    1.6255    0.0000 C   0  0  0
    5.2253    2.3659    0.0000 C   0  0  0
    4.5053    2.5999    0.0000 C   0  0  0
    3.9428    2.0933    0.0000 C   0  0  0
    4.1002    1.3529    0.0000 C   0  0  0
    4.3480    3.3403    0.0000 C   0  0  0
    4.8545    3.9029    0.0000 C   0  0  0
    4.4760    4.5585    0.0000 C   0  0  0
    3.7355    4.4011    0.0000 N   0  0  0
    3.6564    3.6482    0.0000 N   0  0  0
    3.0008    3.2697    0.0000 C   0  0  0
    2.3452    3.6482    0.0000 C   0  0  0
    1.6897    3.2697    0.0000 C   0  0  0
    1.6897    2.5127    0.0000 C   0  0  0
    2.3452    2.1342    0.0000 C   0  0  0
    3.0008    2.5127    0.0000 C   0  0  0
    1.0341    2.1342    0.0000 S   0  0  0
    0.6556    2.7898    0.0000 N   0  0  0
    0.3785    1.7557    0.0000 O   0  0  0
    1.4126    1.4786    0.0000 O   0  0  0
    4.7839    5.2500    0.0000 C   0  0  0
    5.4754    4.9421    0.0000 F   0  0  0
    5.0918    5.9416    0.0000 F   0  0  0
    4.0923    5.5579    0.0000 F   0  0  0
  1  2  1
  2  7  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  5  8  1
  8 12  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  1
 13 18  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 16 19  1
 19 20  1
 19 21  2
 19 22  2
 10 23  1
 23 24  1
 23 25  1
 23 26  1
M  END
> <Name>
Molecule9330

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
220

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
381.37216

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9331
  MOLSOFT 08121118112D

 24 27  0  0  0  0  0  0  0  0999 V2000
   12.4198   -6.9602    0.0000 F   0  0  0
   18.0757   -5.4199    0.0000 O   0  0  0
   12.1142   -5.9554    0.0000 O   0  0  0
    8.2875  -10.8189    0.0000 O   0  0  0
   15.6713   -6.6399    0.0000 C   0  0  3
   15.6713   -8.0091    0.0000 C   0  0  3
   14.4856   -8.6936    0.0000 C   0  0  3
   13.2998   -8.0091    0.0000 C   0  0  3
   16.9667   -6.2226    0.0000 C   0  0  3
   14.4856   -5.9554    0.0000 C   0  0  0
   12.0540   -8.7029    0.0000 C   0  0  3
   13.2998   -6.6399    0.0000 C   0  0  3
   16.9667   -8.4262    0.0000 C   0  0  0
   17.7657   -7.3245    0.0000 C   0  0  0
   14.5075  -10.1195    0.0000 C   0  0  0
   15.6713   -5.2708    0.0000 C   0  0  0
   12.0430  -10.1290    0.0000 C   0  0  0
   13.2781  -10.8420    0.0000 C   0  0  0
   10.7851   -7.9306    0.0000 C   0  0  0
   16.5459   -4.9199    0.0000 C   0  0  0
   11.5957   -7.4128    0.0000 C   0  0  0
    9.4873   -8.6535    0.0000 C   0  0  0
   10.7623  -10.8816    0.0000 C   0  0  0
    9.4759  -10.1390    0.0000 C   0  0  0
  8  1  1
  9  2  1
 12  3  1
  4 24  2
  5  6  1
  5  9  1
  5 10  1
  5 16  1
  6  7  1
  6 13  1
  7  8  1
  7 15  1
  8 11  1
  8 12  1
  9 14  1
  9 20  1
 12 10  1
 11 17  1
 11 19  1
 11 21  1
 13 14  1
 15 18  1
 17 18  1
 17 23  2
 19 22  1
 22 24  1
 23 24  1
M  END
> <Name>
Molecule9331

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
222

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
336.44086

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9332
  MOLSOFT 08121118112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.4126    3.2037    0.0000 N   0  0  0
    1.0341    2.5481    0.0000 S   0  0  0
    0.6556    1.8925    0.0000 O   0  0  0
    0.3785    2.9266    0.0000 O   0  0  0
    1.6897    2.1696    0.0000 C   0  0  0
    2.3452    2.5481    0.0000 C   0  0  0
    3.0008    2.1696    0.0000 C   0  0  0
    3.0008    1.4126    0.0000 C   0  0  0
    2.3452    1.0341    0.0000 C   0  0  0
    1.6897    1.4126    0.0000 C   0  0  0
    1.0341    1.0341    0.0000 C   0  0  0
    1.4126    0.3785    0.0000 F   0  0  0
    0.3785    0.6556    0.0000 F   0  0  0
    0.6556    1.6897    0.0000 F   0  0  0
    3.6564    1.0341    0.0000 N   0  0  0
    4.3120    1.4126    0.0000 C   0  0  3
    4.9676    1.0341    0.0000 C   0  0  0
    5.6231    1.4126    0.0000 C   0  0  0
    5.6232    2.1696    0.0000 C   0  0  0
    6.2787    2.5481    0.0000 C   0  0  0
    6.9343    2.1696    0.0000 C   0  0  0
    6.9343    1.4126    0.0000 C   0  0  0
    6.2787    1.0341    0.0000 C   0  0  0
    4.3120    2.1696    0.0000 N   0  0  0
    3.6564    2.5481    0.0000 S   0  0  0
    4.1430    3.1280    0.0000 O   0  0  0
    3.1698    3.1280    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  2
  2  5  1
  5 10  1
  5  6  2
  6  7  1
  7 25  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 11 13  1
 11 14  1
  8 15  1
 16 15  1
 16 17  1
 17 18  1
 18 23  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 16 24  1
 24 25  1
 25 26  2
 25 27  2
M  END
> <Name>
Molecule9332

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
223

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
421.41456

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9333
  MOLSOFT 08121118112D

 27 30  0  0  0  0  0  0  0  0999 V2000
    8.3954    0.3785    0.0000 O   0  0  0
    7.7398    0.7570    0.0000 C   0  0  0
    7.7398    1.5140    0.0000 C   0  0  0
    7.0843    1.8925    0.0000 C   0  0  0
    6.4287    1.5140    0.0000 C   0  0  0
    5.7731    1.8925    0.0000 C   0  0  0
    5.1175    1.5140    0.0000 C   0  0  0
    5.1175    0.7570    0.0000 C   0  0  0
    5.7731    0.3785    0.0000 C   0  0  0
    6.4287    0.7570    0.0000 C   0  0  0
    7.0843    0.3785    0.0000 N   0  0  0
    4.4619    1.8925    0.0000 O   0  0  0
    4.4619    2.6495    0.0000 C   0  0  0
    3.8064    3.0280    0.0000 C   0  0  0
    3.8064    3.7850    0.0000 C   0  0  0
    3.1508    4.1635    0.0000 C   0  0  0
    3.1508    4.9205    0.0000 C   0  0  0
    3.7632    5.3655    0.0000 N   0  0  0
    3.5293    6.0854    0.0000 N   0  0  0
    2.7723    6.0854    0.0000 N   0  0  0
    2.5383    5.3655    0.0000 N   0  0  0
    1.8184    5.1315    0.0000 C   0  0  0
    1.2558    5.6381    0.0000 C   0  0  0
    0.5359    5.4041    0.0000 C   0  0  0
    0.3785    4.6637    0.0000 C   0  0  0
    0.9411    4.1571    0.0000 C   0  0  0
    1.6610    4.3911    0.0000 C   0  0  0
  1  2  2
  2 11  1
  2  3  1
  3  4  1
  4  5  1
  5 10  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
  7 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 21  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  1
 22 27  1
 22 23  1
 23 24  1
 24 25  1
 25 26  1
 26 27  1
M  END
> <Name>
Molecule9333

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
224

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
369.46068

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9334
  MOLSOFT 08121118112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.3785    7.5700    0.0000 O   0  0  0
    1.0341    7.1915    0.0000 C   0  0  0
    1.6897    7.5700    0.0000 O   0  0  0
    1.0341    6.4345    0.0000 C   0  0  0
    1.6897    6.0560    0.0000 O   0  0  0
    1.6897    5.2990    0.0000 C   0  0  0
    2.3452    4.9205    0.0000 C   0  0  0
    2.3452    4.1635    0.0000 N   0  0  0
    1.6897    3.7850    0.0000 C   0  0  0
    1.6897    3.0280    0.0000 C   0  0  0
    2.3452    2.6495    0.0000 N   0  0  0
    3.0008    3.0280    0.0000 C   0  0  0
    3.0008    3.7850    0.0000 C   0  0  0
    2.3452    1.8925    0.0000 C   0  0  3
    1.6897    1.5140    0.0000 C   0  0  0
    1.0341    1.8925    0.0000 C   0  0  0
    0.3785    1.5140    0.0000 C   0  0  0
    0.3785    0.7570    0.0000 C   0  0  0
    1.0341    0.3785    0.0000 C   0  0  0
    1.6897    0.7570    0.0000 C   0  0  0
    3.0008    1.5140    0.0000 C   0  0  0
    3.0008    0.7570    0.0000 C   0  0  0
    3.6564    0.3785    0.0000 C   0  0  0
    4.3120    0.7570    0.0000 C   0  0  0
    4.9676    0.3785    0.0000 Cl  0  0  0
    4.3120    1.5140    0.0000 C   0  0  0
    3.6564    1.8925    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8 13  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 14 11  1
 14 15  1
 15 20  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 14 21  1
 21 27  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 24 26  1
 26 27  2
M  END
> <Name>
Molecule9334

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
225

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
388.8878

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9335
  MOLSOFT 08121118112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.6897    6.4345    0.0000 C   0  0  0
    2.3452    6.0560    0.0000 C   0  0  0
    3.0008    6.4345    0.0000 C   0  0  0
    2.3452    5.2990    0.0000 C   0  0  0
    3.0008    4.9205    0.0000 O   0  0  0
    3.0008    4.1635    0.0000 C   0  0  0
    3.6564    3.7850    0.0000 C   0  0  3
    3.6564    3.0280    0.0000 C   0  0  0
    3.0008    2.6495    0.0000 N   0  0  0
    2.3452    3.0280    0.0000 C   0  0  0
    1.6897    2.6495    0.0000 C   0  0  0
    1.0341    3.0280    0.0000 C   0  0  0
    0.3785    2.6495    0.0000 C   0  0  0
    0.3785    1.8925    0.0000 C   0  0  0
    1.0341    1.5140    0.0000 C   0  0  0
    1.6897    1.8925    0.0000 C   0  0  0
    3.0008    1.8925    0.0000 C   0  0  0
    3.6564    1.5140    0.0000 C   0  0  0
    3.6564    0.7570    0.0000 C   0  0  0
    3.0008    0.3785    0.0000 C   0  0  0
    2.3452    0.7570    0.0000 C   0  0  0
    2.3452    1.5140    0.0000 C   0  0  0
    4.3120    4.1635    0.0000 N   0  0  0
    5.0035    3.8556    0.0000 C   0  0  0
    5.5101    4.4182    0.0000 C   0  0  0
    5.1316    5.0737    0.0000 C   0  0  0
    4.3911    4.9164    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 16  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
  9 17  1
 17 22  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
  7 23  1
 23 27  1
 23 24  1
 24 25  1
 25 26  1
 26 27  1
M  END
> <Name>
Molecule9335

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
226

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
366.53955

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9336
  MOLSOFT 08121118112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.2787    2.6495    0.0000 C   0  0  0
    5.6231    3.0280    0.0000 O   0  0  0
    4.9676    2.6495    0.0000 C   0  0  0
    4.9676    1.8925    0.0000 O   0  0  0
    4.3120    3.0280    0.0000 C   0  0  0
    4.3120    3.7850    0.0000 C   0  0  0
    4.9676    4.1635    0.0000 C   0  0  0
    3.6564    4.1635    0.0000 N   0  0  0
    3.0008    3.7850    0.0000 C   0  0  0
    2.3452    4.1635    0.0000 C   0  0  0
    3.0008    3.0280    0.0000 C   0  0  0
    2.3452    2.6495    0.0000 C   0  0  0
    2.3452    1.8925    0.0000 O   0  0  0
    1.6897    3.0280    0.0000 O   0  0  0
    1.0341    2.6495    0.0000 C   0  0  0
    0.3785    3.0280    0.0000 C   0  0  0
    1.0341    1.8925    0.0000 C   0  0  0
    3.6564    2.6495    0.0000 C   0  0  3
    3.6564    1.8925    0.0000 C   0  0  0
    3.0008    1.5140    0.0000 C   0  0  0
    3.0008    0.7570    0.0000 C   0  0  0
    3.6564    0.3785    0.0000 C   0  0  0
    4.3120    0.7570    0.0000 C   0  0  0
    5.0319    0.5231    0.0000 N   0  0  0
    5.4769    1.1355    0.0000 O   0  0  0
    5.0319    1.7479    0.0000 N   0  0  0
    4.3120    1.5140    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  2
 18  5  1
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  1
  9 11  2
 11 12  1
 12 13  2
 12 14  1
 14 15  1
 15 16  1
 15 17  1
 18 11  1
 18 19  1
 19 27  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 27  1
 23 24  2
 24 25  1
 25 26  1
 26 27  2
M  END
> <Name>
Molecule9336

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
227

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
371.38714

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9337
  MOLSOFT 08121118112D

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.4268    0.3785    0.0000 C   0  0  0
    4.8053    1.0341    0.0000 C   0  0  0
    4.4268    1.6897    0.0000 C   0  0  0
    4.8053    2.3452    0.0000 C   0  0  0
    4.4268    3.0008    0.0000 C   0  0  3
    3.7712    2.6223    0.0000 C   0  0  0
    5.0824    3.3793    0.0000 O   0  0  0
    4.0483    3.6564    0.0000 C   0  0  0
    3.2913    3.6564    0.0000 C   0  0  0
    2.9128    4.3120    0.0000 C   0  0  0
    2.1558    4.3120    0.0000 C   0  0  3
    1.7109    3.6996    0.0000 C   0  0  3
    1.9448    2.9796    0.0000 O   0  0  0
    0.9909    3.9335    0.0000 C   0  0  0
    0.9909    4.6905    0.0000 C   0  0  0
    0.3785    5.1354    0.0000 O   0  0  0
    1.7109    4.9244    0.0000 C   0  0  3
    1.9448    5.6444    0.0000 C   0  0  0
    1.4383    6.2069    0.0000 C   0  0  0
    1.6722    6.9269    0.0000 C   0  0  0
    1.1657    7.4894    0.0000 C   0  0  0
    1.3996    8.2094    0.0000 C   0  0  0
    0.8931    8.7719    0.0000 C   0  0  0
    1.1270    9.4919    0.0000 C   0  0  0
    1.8674    9.6493    0.0000 O   0  0  0
    0.6205   10.0545    0.0000 O   0  0  0
    0.8544   10.7744    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  5  4  1
  5  6  1
  5  7  1
  5  8  1
  8  9  1
  9 10  2
 11 10  1
 11 17  1
 11 12  1
 12 13  1
 12 14  1
 14 15  1
 15 16  2
 17 15  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  1
 23 24  1
 24 25  2
 24 26  1
 26 27  1
M  END
> <Name>
Molecule9337

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
229

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
382.53411

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9338
  MOLSOFT 08121118112D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.6481    6.2158    0.0000 C   0  0  0
    1.3715    5.9927    0.0000 C   0  0  0
    1.5399    5.2547    0.0000 O   0  0  0
    2.2633    5.0315    0.0000 C   0  0  0
    2.8182    5.5464    0.0000 O   0  0  0
    2.4317    4.2935    0.0000 N   0  0  0
    1.8768    3.7786    0.0000 C   0  0  0
    2.0453    3.0406    0.0000 C   0  0  0
    2.7686    2.8175    0.0000 C   0  0  0
    3.3236    3.3324    0.0000 C   0  0  0
    3.1551    4.0704    0.0000 C   0  0  0
    2.9371    2.0795    0.0000 C   0  0  0
    2.3452    1.6075    0.0000 C   0  0  0
    1.6897    1.9860    0.0000 C   0  0  0
    1.0341    1.6075    0.0000 C   0  0  0
    1.0341    0.8505    0.0000 C   0  0  0
    0.3785    0.4720    0.0000 Cl  0  0  0
    1.6897    0.4720    0.0000 C   0  0  0
    2.3452    0.8505    0.0000 C   0  0  0
    2.9371    0.3785    0.0000 C   0  0  0
    3.6751    0.5469    0.0000 C   0  0  0
    4.0036    1.2290    0.0000 C   0  0  0
    4.7584    1.1724    0.0000 C   0  0  0
    5.1849    1.7979    0.0000 C   0  0  0
    4.8564    2.4799    0.0000 C   0  0  0
    4.1015    2.5365    0.0000 N   0  0  0
    3.6751    1.9110    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  6 11  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
  9 12  2
 12 27  1
 12 13  1
 13 19  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 16 18  1
 18 19  2
 19 20  1
 20 21  1
 21 22  1
 22 27  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 26 27  2
M  END
> <Name>
Molecule9338

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
233

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
382.88322

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9339
  MOLSOFT 08121118112D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.3452    4.2044    0.0000 C   0  0  0
    3.0008    3.8259    0.0000 C   0  0  0
    3.0008    3.0689    0.0000 O   0  0  0
    3.6564    2.6904    0.0000 C   0  0  0
    4.3120    3.0689    0.0000 O   0  0  0
    3.6564    1.9334    0.0000 C   0  0  3
    3.0008    1.5549    0.0000 C   0  0  0
    2.3452    1.9334    0.0000 C   0  0  0
    1.6897    1.5549    0.0000 C   0  0  0
    1.0341    1.9334    0.0000 C   0  0  0
    0.3785    1.5549    0.0000 C   0  0  0
    0.3785    0.7979    0.0000 C   0  0  0
    1.0341    0.4194    0.0000 C   0  0  0
    1.6897    0.7979    0.0000 C   0  0  0
    4.3120    1.5549    0.0000 N   0  0  0
    4.9676    1.9334    0.0000 C   0  0  3
    4.9676    2.6904    0.0000 C   0  0  0
    5.6231    1.5549    0.0000 C   0  0  0
    5.6232    0.7979    0.0000 O   0  0  0
    6.2787    1.9334    0.0000 N   0  0  0
    6.3579    2.6862    0.0000 C   0  0  0
    7.0983    2.8436    0.0000 C   0  0  0
    7.4768    2.1881    0.0000 C   0  0  0
    6.9703    1.6255    0.0000 C   0  0  3
    7.1277    0.8850    0.0000 C   0  0  0
    7.8476    0.6511    0.0000 O   0  0  0
    6.5651    0.3785    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  6  4  1
  6  7  1
  7  8  1
  8  9  1
  9 14  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  6 15  1
 16 15  1
 16 17  1
 16 18  1
 18 19  2
 18 20  1
 24 20  1
 20 21  1
 21 22  1
 22 23  1
 24 23  1
 24 25  1
 25 26  1
 25 27  2
M  END
> <Name>
Molecule9339

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
234

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
376.44671

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9340
  MOLSOFT 08121118112D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.6672    3.9724    0.0000 C   0  0  0
    1.2887    3.3168    0.0000 N   0  0  0
    0.5359    3.2377    0.0000 C   0  0  0
    0.3785    2.4972    0.0000 C   0  0  0
    1.0341    2.1187    0.0000 C   0  0  0
    1.5966    2.6253    0.0000 C   0  0  3
    2.3371    2.4679    0.0000 C   0  0  0
    2.5710    1.7479    0.0000 C   0  0  0
    2.1261    1.1355    0.0000 C   0  0  0
    2.5710    0.5231    0.0000 N   0  0  0
    3.2910    0.7570    0.0000 C   0  0  0
    3.9466    0.3785    0.0000 C   0  0  0
    4.6021    0.7570    0.0000 C   0  0  0
    4.6021    1.5140    0.0000 C   0  0  0
    5.2577    1.8925    0.0000 C   0  0  0
    5.9133    1.5140    0.0000 C   0  0  0
    6.5689    1.8925    0.0000 S   0  0  0
    6.1904    2.5481    0.0000 O   0  0  0
    6.9474    1.2369    0.0000 O   0  0  0
    7.2245    2.2710    0.0000 C   0  0  0
    7.8800    1.8925    0.0000 C   0  0  0
    8.5356    2.2710    0.0000 C   0  0  0
    8.5356    3.0280    0.0000 C   0  0  0
    7.8800    3.4065    0.0000 C   0  0  0
    7.2245    3.0280    0.0000 C   0  0  0
    3.9466    1.8925    0.0000 C   0  0  0
    3.2910    1.5140    0.0000 C   0  0  0
  1  2  1
  6  2  1
  2  3  1
  3  4  1
  4  5  1
  6  5  1
  6  7  1
  7  8  1
  8 27  1
  8  9  2
  9 10  1
 10 11  1
 11 27  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  1
 16 17  1
 17 18  2
 17 19  2
 17 20  1
 20 25  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 14 26  1
 26 27  2
M  END
> <Name>
Molecule9340

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
235

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
382.51904

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9341
  MOLSOFT 08121118112D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.0727    6.4856    0.0000 C   0  0  0
    2.8388    5.7657    0.0000 N   0  0  0
    2.0983    5.6083    0.0000 C   0  0  0
    1.8644    4.8883    0.0000 C   0  0  0
    2.3709    4.3258    0.0000 N   0  0  0
    3.1114    4.4832    0.0000 C   0  0  0
    3.3453    5.2031    0.0000 C   0  0  0
    2.1370    3.6058    0.0000 C   0  0  0
    1.3965    3.4484    0.0000 O   0  0  0
    2.6435    3.0433    0.0000 O   0  0  0
    2.4096    2.3233    0.0000 C   0  0  3
    1.6897    2.0894    0.0000 C   0  0  0
    1.0341    2.4679    0.0000 N   0  0  0
    0.3785    2.0894    0.0000 C   0  0  0
    0.3785    1.3324    0.0000 C   0  0  0
    1.0341    0.9539    0.0000 N   0  0  0
    1.6897    1.3324    0.0000 C   0  0  0
    2.4096    1.0984    0.0000 C   0  0  0
    2.6435    0.3785    0.0000 O   0  0  0
    2.8546    1.7109    0.0000 N   0  0  0
    3.6116    1.7109    0.0000 C   0  0  0
    3.9901    1.0553    0.0000 C   0  0  0
    4.7471    1.0553    0.0000 C   0  0  0
    5.1256    1.7109    0.0000 C   0  0  0
    5.8826    1.7109    0.0000 Cl  0  0  0
    4.7471    2.3665    0.0000 C   0  0  0
    3.9901    2.3665    0.0000 N   0  0  0
  1  2  1
  2  7  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  5  8  1
  8  9  2
  8 10  1
 11 10  1
 11 20  1
 11 12  1
 12 17  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 18 20  1
 20 21  1
 21 27  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 24 26  1
 26 27  2
M  END
> <Name>
Molecule9341

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
236

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
388.80828

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9342
  MOLSOFT 08121118112D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.1022    2.2710    0.0000 O   0  0  0
    3.1022    3.0280    0.0000 C   0  0  0
    3.7578    3.4065    0.0000 N   0  0  0
    4.4134    3.0280    0.0000 C   0  0  0
    5.0690    3.4065    0.0000 C   0  0  3
    5.7246    3.0280    0.0000 C   0  0  0
    6.3801    3.4065    0.0000 C   0  0  0
    6.3802    4.1635    0.0000 C   0  0  0
    5.7246    4.5420    0.0000 C   0  0  0
    5.0690    4.1635    0.0000 N   0  0  0
    2.4467    3.4065    0.0000 C   0  0  0
    2.4467    4.1635    0.0000 C   0  0  0
    1.7911    4.5420    0.0000 C   0  0  0
    1.1355    4.1635    0.0000 C   0  0  0
    1.1355    3.4065    0.0000 C   0  0  0
    1.7911    3.0280    0.0000 C   0  0  0
    1.7911    2.2710    0.0000 O   0  0  0
    1.1355    1.8925    0.0000 C   0  0  0
    1.1355    1.1355    0.0000 C   0  0  0
    1.8925    1.1355    0.0000 F   0  0  0
    1.1355    0.3785    0.0000 F   0  0  0
    0.3785    1.1355    0.0000 F   0  0  0
    1.7911    5.2990    0.0000 O   0  0  0
    1.1355    5.6775    0.0000 C   0  0  0
    1.1355    6.4345    0.0000 C   0  0  0
    1.8925    6.4345    0.0000 F   0  0  0
    1.1355    7.1915    0.0000 F   0  0  0
    0.3785    6.4345    0.0000 F   0  0  0
  1  2  2
  2  3  1
  3  4  1
  5  4  1
  5 10  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
  2 11  1
 11 16  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 19 21  1
 19 22  1
 13 23  1
 23 24  1
 24 25  1
 25 26  1
 25 27  1
 25 28  1
M  END
> <Name>
Molecule9342

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
238

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
414.34271

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9343
  MOLSOFT 08121118112D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2743    6.0560    0.0000 C   0  0  0
    1.9299    5.6775    0.0000 O   0  0  0
    1.9299    4.9205    0.0000 C   0  0  0
    1.2743    4.5420    0.0000 O   0  0  0
    2.5855    4.5420    0.0000 C   0  0  0
    3.2411    4.9205    0.0000 C   0  0  0
    3.2411    5.6775    0.0000 C   0  0  0
    3.8966    4.5420    0.0000 N   0  0  0
    3.8966    3.7850    0.0000 C   0  0  0
    4.5522    3.4065    0.0000 C   0  0  0
    3.2411    3.4065    0.0000 C   0  0  0
    3.2411    2.6495    0.0000 C   0  0  0
    2.5855    2.2710    0.0000 O   0  0  0
    3.8966    2.2710    0.0000 O   0  0  0
    3.8966    1.5140    0.0000 C   0  0  0
    4.5522    1.1355    0.0000 C   0  0  0
    4.5522    0.3785    0.0000 C   0  0  0
    5.2078    1.5140    0.0000 C   0  0  0
    2.5855    3.7850    0.0000 C   0  0  3
    1.6897    3.2678    0.0000 C   0  0  0
    1.6897    2.5108    0.0000 C   0  0  0
    1.0341    2.1323    0.0000 C   0  0  0
    0.3785    2.5108    0.0000 C   0  0  0
    0.3785    3.2678    0.0000 C   0  0  0
    1.0341    3.6463    0.0000 C   0  0  0
    1.0341    4.4033    0.0000 N   0  3  0
    0.3785    4.7818    0.0000 O   0  5  0
    1.6897    4.7818    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  2
 19  5  1
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  1
  9 11  2
 11 12  1
 12 13  2
 12 14  1
 14 15  1
 15 16  1
 16 17  1
 16 18  1
 19 11  1
 19 20  1
 20 25  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 26 27  1
 26 28  2
M  CHG  2  26   1  27  -1
M  END
> <Name>
Molecule9343

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
239

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
388.41436

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule9344
  MOLSOFT 08121118112D

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.7009    0.3785    0.0000 C   0  0  0
    3.4242    0.6016    0.0000 C   0  0  0
    3.5927    1.3396    0.0000 C   0  0  3
    4.3307    1.5081    0.0000 C   0  0  0
    4.8027    0.9163    0.0000 C   0  0  0
    4.6591    2.1901    0.0000 N   0  0  0
    4.3307    2.8722    0.0000 N   0  0  0
    3.5927    3.0406    0.0000 C   0  0  0
    3.4242    3.7786    0.0000 C   0  0  0
    3.9791    4.2935    0.0000 C   0  0  0
    3.8107    5.0315    0.0000 C   0  0  0
    3.0873    5.2547    0.0000 C   0  0  0
    2.9189    5.9927    0.0000 O   0  0  0
    3.4738    6.5076    0.0000 C   0  0  0
    2.5324    4.7398    0.0000 C   0  0  0
    2.7009    4.0018    0.0000 C   0  0  0
    1.8090    4.9629    0.0000 O   0  0  0
    1.6406    5.7009    0.0000 C   0  0  0
    3.0008    2.5686    0.0000 C   0  0  0
    2.3452    2.9471    0.0000 C   0  0  0
    1.6897    2.5686    0.0000 C   0  0  0
    1.0341    2.9471    0.0000 O   0  0  0
    1.0341    3.7041    0.0000 C   0  0  0
    1.6897    1.8116    0.0000 C   0  0  0
    2.3452    1.4331    0.0000 C   0  0  0
    3.0008    1.8116    0.0000 C   0  0  0
    1.0341    1.4331    0.0000 O   0  0  0
    0.3785    1.8116    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3 26  1
  3  4  1
  4  5  1
  4  6  2
  6  7  1
  7  8  2
  8  9  1
  9 16  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 12 15  1
 15 16  2
 15 17  1
 17 18  1
  8 19  1
 19 26  1
 19 20  2
 20 21  1
 21 22  1
 22 23  1
 21 24  2
 24 25  1
 25 26  2
 24 27  1
 27 28  1
M  END
> <Name>
Molecule9344

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
241

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
382.45283

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9345
  MOLSOFT 08121118112D

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.3785    3.7850    0.0000 C   0  0  0
    0.3785    3.0280    0.0000 C   0  0  0
    1.0341    2.6495    0.0000 O   0  0  0
    1.0341    1.8925    0.0000 C   0  0  0
    0.3785    1.5140    0.0000 C   0  0  0
    0.3785    0.7570    0.0000 C   0  0  0
    1.0341    0.3785    0.0000 C   0  0  0
    1.6897    0.7570    0.0000 C   0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    2.3452    1.8925    0.0000 O   0  0  0
    3.0008    1.5140    0.0000 C   0  0  0
    3.6564    1.8925    0.0000 C   0  0  0
    4.3120    1.5140    0.0000 N   0  0  0
    4.9676    1.8925    0.0000 C   0  0  3
    4.9676    2.6495    0.0000 C   0  0  0
    5.6231    1.5140    0.0000 C   0  0  0
    6.2787    1.8925    0.0000 C   0  0  0
    6.2787    2.6495    0.0000 C   0  0  0
    6.9343    3.0280    0.0000 C   0  0  0
    7.5899    2.6495    0.0000 C   0  0  0
    8.2455    3.0280    0.0000 O   0  0  0
    8.2455    3.7850    0.0000 C   0  0  0
    7.5899    1.8925    0.0000 C   0  0  0
    6.9343    1.5140    0.0000 C   0  0  0
    8.2455    1.5140    0.0000 S   0  0  0
    8.6240    2.1696    0.0000 N   0  0  0
    8.9011    1.1355    0.0000 O   0  0  0
    7.8670    0.8584    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  9  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 14 13  1
 14 15  1
 14 16  1
 16 17  1
 17 24  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  1
 20 23  1
 23 24  2
 23 25  1
 25 26  1
 25 27  2
 25 28  2
M  END
> <Name>
Molecule9345

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
242

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
408.51172

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9346
  MOLSOFT 08121118112D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.0341    3.4065    0.0000 C   0  0  0
    1.0341    2.6495    0.0000 O   0  0  0
    1.6897    2.2710    0.0000 C   0  0  0
    2.3452    2.6495    0.0000 C   0  0  0
    3.0008    2.2710    0.0000 C   0  0  0
    3.6564    2.6495    0.0000 N   0  0  0
    4.3120    2.2710    0.0000 C   0  0  0
    4.3120    1.5140    0.0000 N   0  0  0
    3.6564    1.1355    0.0000 C   0  0  0
    3.6564    0.3785    0.0000 N   0  0  0
    3.0008    1.5140    0.0000 C   0  0  0
    2.3452    1.1355    0.0000 C   0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    1.0341    1.1355    0.0000 O   0  0  0
    0.3785    1.5140    0.0000 C   0  0  0
    4.9676    2.6495    0.0000 N   0  0  0
    4.9676    3.4065    0.0000 C   0  0  0
    5.6232    2.2710    0.0000 C   0  0  0
    6.2787    2.6495    0.0000 C   0  0  0
    6.9343    2.2710    0.0000 C   0  0  0
    7.5899    2.6495    0.0000 N   0  0  0
    8.2455    2.2710    0.0000 C   0  0  0
    8.2455    1.5140    0.0000 O   0  0  0
    8.9011    2.6495    0.0000 C   0  0  3
    9.5926    2.3416    0.0000 C   0  0  0
   10.0991    2.9042    0.0000 C   0  0  0
    9.7206    3.5597    0.0000 C   0  0  0
    8.9802    3.4024    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3 13  1
  3  4  2
  4  5  1
  5 11  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
  9 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
  7 16  1
 16 17  1
 16 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  2
 24 22  1
 24 28  1
 24 25  1
 25 26  1
 26 27  1
 27 28  1
M  END
> <Name>
Molecule9346

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
243

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
389.44877

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9347
  MOLSOFT 08121118112D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.3785    2.2710    0.0000 C   0  0  0
    1.0341    2.6495    0.0000 O   0  0  0
    1.6897    2.2710    0.0000 C   0  0  0
    2.3452    2.6495    0.0000 C   0  0  0
    3.0008    2.2710    0.0000 C   0  0  0
    3.7208    2.5049    0.0000 C   0  0  0
    4.1657    1.8925    0.0000 C   0  0  3
    4.9227    1.8925    0.0000 C   0  0  0
    5.3012    2.5481    0.0000 C   0  0  0
    4.9227    3.2037    0.0000 C   0  0  0
    5.3012    3.8592    0.0000 C   0  0  0
    6.0582    3.8592    0.0000 N   0  0  0
    6.4367    4.5148    0.0000 C   0  0  0
    6.0582    5.1704    0.0000 C   0  0  0
    5.3012    5.1704    0.0000 C   0  0  0
    4.9227    5.8260    0.0000 C   0  0  0
    5.3012    6.4816    0.0000 C   0  0  0
    6.0582    6.4816    0.0000 C   0  0  0
    6.4367    5.8260    0.0000 C   0  0  0
    6.4367    3.2037    0.0000 C   0  0  0
    6.0582    2.5481    0.0000 C   0  0  0
    3.7208    1.2801    0.0000 C   0  0  0
    3.9547    0.5601    0.0000 O   0  0  0
    3.0008    1.5140    0.0000 C   0  0  0
    2.3452    1.1355    0.0000 C   0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    1.0341    1.1355    0.0000 O   0  0  0
    1.0341    0.3785    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3 26  1
  3  4  2
  4  5  1
  5 24  2
  5  6  1
  7  6  1
  7  8  1
  8  9  1
  9 21  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 14 19  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 12 20  1
 20 21  1
  7 22  1
 22 23  2
 22 24  1
 24 25  1
 25 26  2
 26 27  1
 27 28  1
M  END
> <Name>
Molecule9347

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
244

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
379.49195

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9348
  MOLSOFT 08121118112D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.3785    2.2710    0.0000 C   0  0  0
    1.0341    2.6495    0.0000 O   0  0  0
    1.6897    2.2710    0.0000 C   0  0  0
    2.3452    2.6495    0.0000 C   0  0  0
    3.0008    2.2710    0.0000 C   0  0  0
    3.6564    2.6495    0.0000 N   0  0  0
    4.3120    2.2710    0.0000 C   0  0  0
    4.3120    1.5140    0.0000 N   0  0  0
    3.6564    1.1355    0.0000 C   0  0  0
    3.6564    0.3785    0.0000 N   0  0  0
    3.0008    1.5140    0.0000 C   0  0  0
    2.3452    1.1355    0.0000 C   0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    1.0341    1.1355    0.0000 O   0  0  0
    1.0341    0.3785    0.0000 C   0  0  0
    4.9676    2.6495    0.0000 N   0  0  0
    4.9676    3.4065    0.0000 C   0  0  0
    5.6232    3.7850    0.0000 C   0  0  0
    6.2787    3.4065    0.0000 N   0  0  0
    6.2787    2.6495    0.0000 C   0  0  0
    5.6232    2.2710    0.0000 C   0  0  0
    6.9343    3.7850    0.0000 C   0  0  0
    6.9343    4.5420    0.0000 O   0  0  0
    7.5899    3.4065    0.0000 C   0  0  3
    8.2814    3.7144    0.0000 C   0  0  0
    8.7880    3.1518    0.0000 C   0  0  0
    8.4095    2.4963    0.0000 C   0  0  0
    7.6690    2.6536    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3 13  1
  3  4  2
  4  5  1
  5 11  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
  9 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
  7 16  1
 16 21  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 19 22  1
 22 23  2
 24 22  1
 24 28  1
 24 25  1
 25 26  1
 26 27  1
 27 28  1
M  END
> <Name>
Molecule9348

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
245

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
387.43289

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9349
  MOLSOFT 08121118112D

 26 31  0  0  0  0  0  0  0  0999 V2000
    0.3785    3.7201    0.0000 O   0  0  0
    1.0341    3.3416    0.0000 C   0  0  3
    1.0341    2.5846    0.0000 C   0  0  0
    1.6897    2.2061    0.0000 C   0  0  0
    2.3452    2.5846    0.0000 C   0  0  3
    2.3452    1.8276    0.0000 O   0  0  0
    3.0008    2.2061    0.0000 C   0  0  3
    3.6916    2.5017    0.0000 C   0  0  0
    3.6905    3.3736    0.0000 C   0  0  0
    4.3366    3.7681    0.0000 C   0  0  0
    4.3181    4.5248    0.0000 C   0  0  0
    3.6534    4.8872    0.0000 C   0  0  0
    3.6349    5.6440    0.0000 O   0  0  0
    3.0073    4.4928    0.0000 C   0  0  0
    2.0215    4.6640    0.0000 O   0  0  0
    1.6897    3.7201    0.0000 C   0  0  3
    2.3452    3.3416    0.0000 C   0  0  3
    3.0028    3.6630    0.0000 C   0  0  0
    3.7038    3.3177    0.0000 C   0  0  0
    3.5994    2.6070    0.0000 N   0  0  0
    4.3120    2.2061    0.0000 C   0  0  0
    4.3120    1.4491    0.0000 C   0  0  0
    3.7767    0.9138    0.0000 C   0  0  0
    4.3120    0.3785    0.0000 C   0  0  0
    4.8473    0.9138    0.0000 C   0  0  0
    3.0258    3.7360    0.0000 C   0  0  0
  2  1  1
  2 16  1
  2  3  1
  3  4  1
  5  4  1
  5 17  1
  5  6  1
  5  7  1
  7 20  1
  7  8  1
  8  9  1
  9 26  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 26  2
 14 15  1
 16 15  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 22 25  1
 22 23  1
 23 24  1
 24 25  1
 17 26  1
M  END
> <Name>
Molecule9349

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
246

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
357.44337

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9350
  MOLSOFT 08121118112D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.3785    4.8094    0.0000 C   0  0  0
    1.1190    4.9667    0.0000 C   0  0  0
    1.6255    4.4042    0.0000 C   0  0  0
    2.3659    4.5616    0.0000 C   0  0  3
    2.8725    3.9990    0.0000 N   0  0  0
    2.6386    3.2791    0.0000 C   0  0  3
    1.8981    3.1217    0.0000 C   0  0  0
    3.1451    2.7165    0.0000 C   0  0  0
    3.8855    2.8739    0.0000 O   0  0  0
    2.9112    1.9966    0.0000 N   0  0  0
    3.3561    1.3841    0.0000 C   0  0  3
    2.9112    0.7717    0.0000 C   0  0  0
    2.1912    1.0056    0.0000 C   0  0  3
    1.5356    0.6271    0.0000 C   0  0  0
    0.8800    1.0056    0.0000 C   0  0  0
    0.8800    1.7626    0.0000 C   0  0  0
    1.5356    2.1411    0.0000 C   0  0  0
    2.1912    1.7626    0.0000 C   0  0  3
    4.1131    1.3841    0.0000 C   0  0  0
    4.4916    2.0397    0.0000 O   0  0  0
    4.4916    0.7285    0.0000 O   0  0  0
    2.5999    5.2815    0.0000 C   0  0  0
    3.3403    5.4389    0.0000 O   0  0  0
    2.0933    5.8441    0.0000 O   0  0  0
    2.3273    6.5640    0.0000 C   0  0  0
    1.8207    7.1266    0.0000 C   0  0  0
  1  2  1
  2  3  1
  4  3  1
  4  5  1
  6  5  1
  6  7  1
  6  8  1
  8  9  2
  8 10  1
 18 10  1
 11 10  1
 11 12  1
 13 12  1
 13 18  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 18 17  1
 11 19  1
 19 20  1
 19 21  2
  4 22  1
 22 23  2
 22 24  1
 24 25  1
 25 26  1
M  END
> <Name>
Molecule9350

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
247

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
368.46778

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9351
  MOLSOFT 08121118112D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.9515    6.1814    0.0000 O   0  0  0
    4.3964    5.5690    0.0000 C   0  0  0
    5.1493    5.6481    0.0000 O   0  0  0
    4.0885    4.8774    0.0000 C   0  0  0
    3.3357    4.7983    0.0000 C   0  0  0
    3.0278    4.1067    0.0000 C   0  0  0
    3.4727    3.4943    0.0000 C   0  0  0
    4.2256    3.5734    0.0000 C   0  0  0
    4.5335    4.2650    0.0000 C   0  0  0
    3.1648    2.8027    0.0000 N   0  0  0
    2.4244    2.6454    0.0000 N   0  0  0
    2.3452    1.8925    0.0000 C   0  0  0
    3.0368    1.5846    0.0000 N   0  0  0
    3.5433    2.1472    0.0000 C   0  0  0
    4.2962    2.0680    0.0000 C   0  0  0
    4.7411    2.6805    0.0000 C   0  0  0
    5.4940    2.6013    0.0000 C   0  0  0
    5.8019    1.9098    0.0000 C   0  0  0
    5.3569    1.2973    0.0000 C   0  0  0
    4.6041    1.3765    0.0000 C   0  0  0
    4.1591    0.7641    0.0000 O   0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    1.0341    1.8925    0.0000 C   0  0  0
    0.3785    1.5140    0.0000 C   0  0  0
    0.3785    0.7570    0.0000 C   0  0  0
    1.0341    0.3785    0.0000 C   0  0  0
    1.6897    0.7570    0.0000 C   0  0  0
    2.3452    0.3785    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  9  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  7 10  1
 10 14  1
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 20  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  1
 12 22  1
 22 27  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 27 28  1
M  END
> <Name>
Molecule9351

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
249

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
373.3615

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9352
  MOLSOFT 08121118112D

 29 33  0  0  0  0  0  0  0  0999 V2000
   -0.6677    1.4741    0.0000 C   0  0  0
    0.1552    2.6067    0.0000 C   0  0  0
    1.4867    2.1741    0.0000 C   0  0  0
    1.4867    0.7741    0.0000 N   0  3  0
    0.1552    0.3414    0.0000 C   0  0  0
    1.4867   -0.6259    0.0000 C   0  0  3
    2.5459   -0.3242    0.0000 C   0  0  0
    3.0002    0.5201    0.0000 C   0  0  0
    2.6991    1.4741    0.0000 C   0  0  3
    3.9115    0.7741    0.0000 C   0  0  0
    3.9115   -0.6259    0.0000 C   0  0  0
    2.6991   -1.3259    0.0000 C   0  0  0
    5.1239   -1.3259    0.0000 O   0  0  0
    6.3363   -0.6259    0.0000 C   0  0  0
    6.3363    0.7741    0.0000 O   0  0  0
    7.5488   -1.3259    0.0000 C   0  0  0
    6.8488   -2.5384    0.0000 C   0  0  0
    7.5488   -3.7508    0.0000 C   0  0  0
    6.8488   -4.9632    0.0000 C   0  0  0
    5.4488   -4.9632    0.0000 C   0  0  0
    4.7488   -3.7508    0.0000 C   0  0  0
    5.4488   -2.5384    0.0000 C   0  0  0
    8.7612   -2.0259    0.0000 C   0  0  0
    9.9737   -1.3259    0.0000 C   0  0  0
   11.1861   -2.0259    0.0000 C   0  0  0
   11.1861   -3.4259    0.0000 C   0  0  0
    9.9737   -4.1259    0.0000 C   0  0  0
    8.7612   -3.4259    0.0000 C   0  0  0
    8.2488   -0.1135    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  1  5  1
  4  5  1
  6  4  1
  6  7  1
  7  8  1
  9  4  1
  9  8  1
  9 10  1
 10 11  1
  6 12  1
 11 12  1
 11 13  1
 13 14  1
 14 15  2
 14 16  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 17 22  1
 21 22  2
 16 17  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 23 28  1
 27 28  2
 16 23  1
 16 29  1
M  CHG  1   4   1
M  END
> <Name>
Molecule9352

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
252

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
392.5106

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9353
  MOLSOFT 08121118112D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.6309    7.4889    0.0000 C   0  0  0
    4.9075    6.7842    0.0000 O   0  0  0
    4.4355    6.1924    0.0000 C   0  0  0
    3.6869    6.3052    0.0000 C   0  0  0
    3.2149    5.7134    0.0000 C   0  0  0
    3.4915    5.0087    0.0000 C   0  0  0
    4.2401    4.8959    0.0000 C   0  0  0
    4.7120    5.4877    0.0000 C   0  0  0
    3.0195    4.4168    0.0000 C   0  0  3
    2.2815    4.5853    0.0000 S   0  0  0
    1.6897    4.1133    0.0000 C   0  0  0
    1.0341    4.4918    0.0000 C   0  0  0
    0.3785    4.1133    0.0000 C   0  0  0
    0.3785    3.3563    0.0000 C   0  0  0
    1.0341    2.9778    0.0000 C   0  0  0
    1.6897    3.3563    0.0000 C   0  0  0
    2.2815    2.8843    0.0000 N   0  0  0
    2.1131    2.1463    0.0000 C   0  0  0
    2.6680    1.6314    0.0000 C   0  0  0
    2.4995    0.8934    0.0000 N   0  0  0
    3.0545    0.3785    0.0000 C   0  0  0
    1.7762    0.6703    0.0000 C   0  0  0
    3.0195    3.0528    0.0000 C   0  0  0
    3.4915    2.4609    0.0000 O   0  0  0
    3.3480    3.7348    0.0000 C   0  0  3
    4.1050    3.7348    0.0000 O   0  0  0
    4.4835    3.0792    0.0000 C   0  0  0
    5.2405    3.0792    0.0000 C   0  0  0
    4.1050    2.4236    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  8  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  9  6  1
  9 25  1
  9 10  1
 10 11  1
 11 16  1
 11 12  2
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 20 22  1
 17 23  1
 23 24  2
 25 23  1
 25 26  1
 26 27  1
 27 28  1
 27 29  2
M  END
> <Name>
Molecule9353

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
253

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
414.51783

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9354
  MOLSOFT 08121118112D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.2787    1.0341    0.0000 C   0  0  0
    6.2787    1.7911    0.0000 N   0  0  0
    5.6231    2.1696    0.0000 C   0  0  0
    4.9676    1.7911    0.0000 C   0  0  0
    4.3120    2.1696    0.0000 O   0  0  0
    3.6564    1.7911    0.0000 C   0  0  0
    3.6564    1.0341    0.0000 C   0  0  0
    3.0008    0.6556    0.0000 C   0  0  0
    2.3452    1.0341    0.0000 C   0  0  0
    2.3452    1.7911    0.0000 C   0  0  0
    3.0008    2.1696    0.0000 C   0  0  0
    1.6897    0.6556    0.0000 N   0  0  0
    1.0341    1.0341    0.0000 S   0  0  0
    1.4126    1.6897    0.0000 C   0  0  0
    0.3785    1.4126    0.0000 O   0  0  0
    0.6556    0.3785    0.0000 O   0  0  0
    6.9343    2.1696    0.0000 C   0  0  0
    7.5899    1.7911    0.0000 C   0  0  0
    8.2455    2.1696    0.0000 C   0  0  0
    8.2455    2.9266    0.0000 C   0  0  0
    8.9011    3.3051    0.0000 C   0  0  0
    9.5566    2.9266    0.0000 C   0  0  0
    9.5566    2.1696    0.0000 C   0  0  0
    8.9011    1.7911    0.0000 C   0  0  0
   10.2122    3.3051    0.0000 N   0  0  0
   10.8678    2.9266    0.0000 S   0  0  0
   10.4893    2.2710    0.0000 C   0  0  0
   11.5234    2.5481    0.0000 O   0  0  0
   11.2463    3.5822    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6 11  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  2
  9 12  1
 12 13  1
 13 14  1
 13 15  2
 13 16  2
  2 17  1
 17 18  1
 18 19  1
 19 24  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 22 25  1
 25 26  1
 26 27  1
 26 28  2
 26 29  2
M  END
> <Name>
Molecule9354

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
2

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
255

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
441.56477

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9355
  MOLSOFT 08121118112D

 26 29  0  0  0  0  0  0  0  0999 V2000
   12.0445    3.4459    0.0000 O   0  0  0
    3.9268   -4.0246    0.0000 O   0  0  0
   17.3440    1.0669    0.0000 O   0  5  0
   15.9513    2.9906    0.0000 O   0  0  0
   11.3218    0.1607    0.0000 C   0  0  3
   11.3218   -1.2105    0.0000 C   0  0  3
   10.1343   -1.8961    0.0000 C   0  0  3
   12.6192    0.5786    0.0000 C   0  0  3
    8.9467   -1.2105    0.0000 C   0  0  3
   10.1343    0.8462    0.0000 C   0  0  0
   12.6192   -1.6283    0.0000 C   0  0  0
    8.9467    0.1607    0.0000 C   0  0  0
   13.4194   -0.5249    0.0000 C   0  0  0
    7.6990   -1.9054    0.0000 C   0  0  3
   11.3218    1.5318    0.0000 C   0  0  0
   13.7298    1.3827    0.0000 C   0  0  0
   10.1563   -3.3242    0.0000 C   0  0  0
    7.6880   -3.3337    0.0000 C   0  0  0
    6.4282   -1.1320    0.0000 C   0  0  0
    7.7095   -0.5343    0.0000 C   0  0  0
    8.9249   -4.0478    0.0000 C   0  0  0
   14.9816    0.8227    0.0000 C   0  0  0
    5.1284   -1.8559    0.0000 C   0  0  0
    6.4054   -4.0874    0.0000 C   0  0  0
    5.1170   -3.3435    0.0000 C   0  0  0
   16.0922    1.6267    0.0000 C   0  0  0
  8  1  1
  2 25  2
  3 26  1
  4 26  2
  5  6  1
  5  8  1
  5 10  1
  5 15  1
  6  7  1
  6 11  1
  7  9  1
  7 17  1
  8 13  1
  8 16  1
  9 12  1
  9 14  1
 10 12  1
 11 13  1
 14 18  1
 14 19  1
 14 20  1
 16 22  1
 17 21  2
 18 21  1
 18 24  2
 19 23  1
 22 26  1
 23 25  1
 24 25  1
M  CHG  1   3  -1
M  END
> <Name>
Molecule9355

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
256

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
357.46326

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
2

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9356
  MOLSOFT 08121118112D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.3785    0.3785    0.0000 O   0  0  0
    1.0341    0.7570    0.0000 C   0  0  0
    1.0341    1.5140    0.0000 C   0  0  0
    1.6897    1.8925    0.0000 C   0  0  0
    2.3452    1.5140    0.0000 C   0  0  0
    3.0008    1.8925    0.0000 C   0  0  0
    3.6564    1.5140    0.0000 C   0  0  0
    3.6564    0.7570    0.0000 C   0  0  0
    3.0008    0.3785    0.0000 C   0  0  0
    2.3452    0.7570    0.0000 C   0  0  0
    1.6897    0.3785    0.0000 N   0  0  0
    4.3120    0.3785    0.0000 O   0  0  0
    4.9676    0.7570    0.0000 C   0  0  0
    5.6231    0.3785    0.0000 C   0  0  0
    6.2787    0.7570    0.0000 C   0  0  0
    6.9343    0.3785    0.0000 C   0  0  0
    7.5899    0.7570    0.0000 N   0  0  0
    7.5899    1.5140    0.0000 C   0  0  0
    8.2455    1.8925    0.0000 C   0  0  0
    8.9011    1.5140    0.0000 N   0  0  0
    8.9011    0.7570    0.0000 C   0  0  0
    8.2455    0.3785    0.0000 C   0  0  0
    9.5566    1.8925    0.0000 C   0  0  0
    9.5566    2.6495    0.0000 C   0  0  0
   10.2122    3.0280    0.0000 C   0  0  0
   10.8678    2.6495    0.0000 C   0  0  0
   10.8678    1.8925    0.0000 C   0  0  0
   11.5234    1.5140    0.0000 Cl  0  0  0
   10.2122    1.5140    0.0000 C   0  0  0
   10.2122    0.7570    0.0000 Cl  0  0  0
  1  2  2
  2 11  1
  2  3  1
  3  4  1
  4  5  1
  5 10  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
  8 12  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
 16 17  1
 17 22  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 20 23  1
 23 29  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 27 28  1
 27 29  2
 29 30  1
M  END
> <Name>
Molecule9356

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
259

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
448.38538

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9357
  MOLSOFT 08121118112D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.0008    3.5633    0.0000 O   0  0  0
    3.0008    2.8063    0.0000 C   0  0  3
    3.6564    2.4278    0.0000 C   0  0  0
    4.3120    2.8063    0.0000 C   0  0  0
    4.9676    2.4278    0.0000 C   0  0  3
    5.1635    1.6966    0.0000 C   0  0  0
    4.7850    1.0410    0.0000 O   0  0  0
    5.8947    1.8925    0.0000 N   0  0  0
    5.6988    2.6237    0.0000 C   0  0  3
    6.0773    3.2793    0.0000 C   0  0  0
    6.8343    3.2793    0.0000 C   0  0  0
    7.2128    3.9349    0.0000 C   0  0  0
    6.8343    4.5905    0.0000 C   0  0  0
    7.2128    5.2460    0.0000 O   0  0  0
    6.0773    4.5904    0.0000 C   0  0  0
    5.6988    3.9349    0.0000 C   0  0  0
    6.5503    1.5140    0.0000 C   0  0  0
    6.5503    0.7570    0.0000 C   0  0  0
    7.2059    0.3785    0.0000 C   0  0  0
    7.8614    0.7570    0.0000 C   0  0  0
    8.5170    0.3785    0.0000 F   0  0  0
    7.8614    1.5140    0.0000 C   0  0  0
    7.2059    1.8925    0.0000 C   0  0  0
    2.3452    2.4278    0.0000 C   0  0  0
    1.6897    2.8063    0.0000 C   0  0  0
    1.0341    2.4278    0.0000 C   0  0  0
    1.0341    1.6708    0.0000 C   0  0  0
    0.3785    1.2923    0.0000 F   0  0  0
    1.6897    1.2923    0.0000 C   0  0  0
    2.3452    1.6708    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  5  4  1
  5  9  1
  5  6  1
  6  7  2
  6  8  1
  9  8  1
  9 10  1
 10 16  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
  8 17  1
 17 23  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 20 22  1
 22 23  2
  2 24  1
 24 30  1
 24 25  2
 25 26  1
 26 27  2
 27 28  1
 27 29  1
 29 30  2
M  END
> <Name>
Molecule9357

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
261

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
409.42524

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9358
  MOLSOFT 08121118112D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.9676    0.3785    0.0000 C   0  0  0
    4.3120    0.7570    0.0000 O   0  0  0
    4.3120    1.5140    0.0000 C   0  0  0
    3.6564    1.8925    0.0000 C   0  0  0
    3.6564    2.6495    0.0000 O   0  0  0
    3.0008    3.0280    0.0000 C   0  0  0
    2.3452    2.6495    0.0000 O   0  0  0
    3.0008    3.7850    0.0000 C   0  0  0
    3.6564    4.1635    0.0000 C   0  0  0
    4.3120    3.7850    0.0000 C   0  0  0
    3.6564    4.9205    0.0000 N   0  0  0
    3.0008    5.2990    0.0000 C   0  0  0
    3.0008    6.0560    0.0000 C   0  0  0
    2.3452    4.9205    0.0000 C   0  0  0
    1.6897    5.2990    0.0000 C   0  0  0
    1.0341    4.9205    0.0000 O   0  0  0
    1.6897    6.0560    0.0000 O   0  0  0
    1.0341    6.4345    0.0000 C   0  0  0
    1.0341    7.1915    0.0000 C   0  0  0
    0.3785    6.0560    0.0000 C   0  0  0
    2.3452    4.1635    0.0000 C   0  0  3
    1.6897    3.7850    0.0000 C   0  0  0
    1.0341    4.1635    0.0000 C   0  0  0
    0.3785    3.7850    0.0000 C   0  0  0
    0.3785    3.0280    0.0000 C   0  0  0
    1.0341    2.6495    0.0000 C   0  0  0
    1.6897    3.0280    0.0000 C   0  0  0
    1.0341    1.8925    0.0000 N   0  3  0
    0.3785    1.5140    0.0000 O   0  5  0
    1.6897    1.5140    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  6  8  2
 21  8  1
  8  9  1
  9 10  1
  9 11  2
 11 12  1
 12 13  1
 12 14  2
 14 15  1
 15 16  2
 15 17  1
 17 18  1
 18 19  1
 18 20  1
 21 14  1
 21 22  1
 22 27  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 26 28  1
 28 29  1
 28 30  2
M  CHG  2  28   1  29  -1
M  END
> <Name>
Molecule9358

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
262

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
418.44033

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule9359
  MOLSOFT 08121118112D

 30 34  0  0  0  0  0  0  0  0999 V2000
    3.6564    0.3785    0.0000 C   0  0  0
    3.0008    0.7570    0.0000 C   0  0  0
    2.3452    0.3785    0.0000 N   0  0  0
    1.6897    0.7570    0.0000 C   0  0  0
    1.0341    0.3785    0.0000 C   0  0  0
    0.3785    0.7570    0.0000 C   0  0  0
    0.3785    1.5140    0.0000 C   0  0  0
    1.0341    1.8925    0.0000 C   0  0  0
    1.6897    1.5140    0.0000 N   0  0  0
    2.3452    1.8925    0.0000 C   0  0  0
    2.3452    2.6495    0.0000 O   0  0  0
    3.0008    1.5140    0.0000 C   0  0  0
    3.6564    1.8925    0.0000 C   0  0  0
    3.6564    2.6495    0.0000 C   0  0  0
    4.3120    3.0280    0.0000 N   0  0  0
    4.9676    2.6495    0.0000 C   0  0  0
    5.6231    3.0280    0.0000 C   0  0  0
    5.6231    3.7850    0.0000 C   0  0  0
    4.9676    4.1635    0.0000 C   0  0  0
    4.3120    3.7850    0.0000 C   0  0  0
    6.2787    4.1635    0.0000 C   0  0  0
    6.9703    3.8556    0.0000 N   0  0  0
    7.4768    4.4182    0.0000 O   0  0  0
    7.0983    5.0737    0.0000 C   0  0  0
    7.3322    5.7937    0.0000 C   0  0  0
    6.8257    6.3563    0.0000 C   0  0  0
    7.0596    7.0762    0.0000 F   0  0  0
    6.0853    6.1989    0.0000 C   0  0  0
    5.8513    5.4789    0.0000 C   0  0  0
    6.3579    4.9164    0.0000 C   0  0  0
  1  2  1
  2 12  2
  2  3  1
  3  4  2
  4  9  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 10 12  1
 12 13  1
 13 14  1
 14 15  1
 15 20  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 18 21  1
 21 30  1
 21 22  2
 22 23  1
 23 24  1
 24 30  1
 24 25  2
 25 26  1
 26 27  1
 26 28  2
 28 29  1
 29 30  2
M  END
> <Name>
Molecule9359

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
264

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
410.48448

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9360
  MOLSOFT 08121118112D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.3785    4.9062    0.0000 C   0  0  0
    1.0984    4.6722    0.0000 C   0  0  0
    1.2558    3.9318    0.0000 C   0  0  0
    1.9758    3.6979    0.0000 C   0  0  0
    2.1332    2.9574    0.0000 C   0  0  0
    1.6266    2.3948    0.0000 N   0  0  0
    2.0051    1.7393    0.0000 C   0  0  0
    1.6972    1.0477    0.0000 Cl  0  0  0
    2.7456    1.8966    0.0000 C   0  0  0
    3.3082    1.3901    0.0000 C   0  0  0
    3.1508    0.6497    0.0000 O   0  0  0
    2.8247    2.6495    0.0000 N   0  0  0
    3.4803    3.0280    0.0000 C   0  0  0
    4.1359    2.6495    0.0000 C   0  0  0
    4.1359    1.8925    0.0000 C   0  0  0
    4.7915    1.5140    0.0000 C   0  0  0
    5.4471    1.8925    0.0000 C   0  0  0
    5.4471    2.6495    0.0000 C   0  0  0
    4.7915    3.0280    0.0000 C   0  0  0
    6.1026    1.5140    0.0000 C   0  0  0
    6.1026    0.7570    0.0000 C   0  0  0
    6.7582    0.3785    0.0000 C   0  0  0
    7.4138    0.7570    0.0000 C   0  0  0
    7.4138    1.5140    0.0000 C   0  0  0
    6.7582    1.8925    0.0000 C   0  0  0
    6.7582    2.6495    0.0000 C   0  0  0
    7.3706    3.0945    0.0000 N   0  0  0
    7.1367    3.8144    0.0000 N   0  0  0
    6.3797    3.8144    0.0000 N   0  0  0
    6.1458    3.0945    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5 12  1
  5  6  2
  6  7  1
  7  8  1
  7  9  2
  9 10  1
 10 11  1
  9 12  1
 12 13  1
 13 14  1
 14 19  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 17 20  1
 20 25  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  1
 26 30  2
 26 27  1
 27 28  2
 28 29  1
 29 30  1
M  END
> <Name>
Molecule9360

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
265

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
422.91062

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9361
  MOLSOFT 08121118112D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.9584    7.4103    0.0000 C   0  0  0
    0.8011    6.6699    0.0000 C   0  0  0
    1.3636    6.1633    0.0000 C   0  0  0
    1.2062    5.4229    0.0000 C   0  0  0
    1.7688    4.9164    0.0000 C   0  0  0
    2.5092    5.0737    0.0000 N   0  0  0
    2.8877    4.4182    0.0000 C   0  0  0
    2.3812    3.8556    0.0000 C   0  0  0
    2.5386    3.1151    0.0000 C   0  0  0
    3.2586    2.8812    0.0000 C   0  0  0
    3.4159    2.1408    0.0000 C   0  0  0
    4.1359    1.9068    0.0000 C   0  0  0
    4.3698    1.1869    0.0000 C   0  0  0
    5.1268    1.1869    0.0000 C   0  0  0
    5.3607    1.9068    0.0000 C   0  0  0
    4.7483    2.3518    0.0000 S   0  0  0
    3.8211    3.3877    0.0000 C   0  0  0
    4.5411    3.1538    0.0000 O   0  0  0
    3.6637    4.1282    0.0000 O   0  0  0
    1.6897    4.1635    0.0000 N   0  0  0
    1.0341    3.7850    0.0000 C   0  0  0
    1.0341    3.0280    0.0000 C   0  0  0
    1.6897    2.6495    0.0000 C   0  0  0
    1.6897    1.8925    0.0000 C   0  0  0
    1.0341    1.5140    0.0000 C   0  0  0
    0.3785    1.8925    0.0000 C   0  0  0
    0.3785    2.6495    0.0000 C   0  0  0
    1.0341    0.7570    0.0000 C   0  0  0
    1.6897    0.3785    0.0000 O   0  0  0
    0.3785    0.3785    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5 20  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 16  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 10 17  1
 17 18  1
 17 19  2
  8 20  1
 20 21  1
 21 22  1
 22 27  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 25 28  1
 28 29  1
 28 30  2
M  END
> <Name>
Molecule9361

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
266

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
424.51265

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9362
  MOLSOFT 08121118112D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.3785    7.5700    0.0000 C   0  0  0
    1.0341    7.1915    0.0000 O   0  0  0
    1.6897    7.5700    0.0000 C   0  0  0
    1.6897    8.3270    0.0000 C   0  0  0
    2.3452    8.7055    0.0000 C   0  0  0
    3.0008    8.3270    0.0000 C   0  0  0
    3.0008    7.5700    0.0000 C   0  0  0
    2.3452    7.1915    0.0000 C   0  0  0
    2.3452    6.4345    0.0000 O   0  0  0
    3.0008    6.0560    0.0000 C   0  0  0
    3.0008    5.2990    0.0000 C   0  0  0
    3.6564    4.9205    0.0000 N   0  0  0
    3.6564    4.1635    0.0000 C   0  0  0
    4.3120    3.7850    0.0000 C   0  0  3
    4.9676    4.1635    0.0000 O   0  0  0
    4.3120    3.0280    0.0000 C   0  0  0
    4.9676    2.6495    0.0000 O   0  0  0
    4.9676    1.8925    0.0000 C   0  0  0
    4.3120    1.5140    0.0000 C   0  0  0
    4.3120    0.7570    0.0000 C   0  0  0
    4.9676    0.3785    0.0000 C   0  0  0
    5.6232    0.7570    0.0000 C   0  0  0
    6.3431    0.5231    0.0000 N   0  0  0
    6.7881    1.1355    0.0000 C   0  0  0
    7.5409    1.2146    0.0000 C   0  0  0
    7.8488    1.9062    0.0000 C   0  0  0
    7.4039    2.5186    0.0000 C   0  0  0
    6.6510    2.4395    0.0000 C   0  0  0
    6.3431    1.7479    0.0000 C   0  0  0
    5.6232    1.5140    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  8  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 14 13  1
 14 15  1
 14 16  1
 16 17  1
 17 18  1
 18 30  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 30  2
 22 23  1
 23 24  1
 24 29  1
 24 25  2
 25 26  1
 26 27  2
 27 28  1
 28 29  2
 29 30  1
M  END
> <Name>
Molecule9362

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
267

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
406.47424

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
1

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9363
  MOLSOFT 08121118112D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.3452    2.2710    0.0000 C   0  0  0
    2.3452    1.5140    0.0000 C   0  0  3
    1.6897    1.8925    0.0000 C   0  0  0
    1.0341    1.5140    0.0000 C   0  0  0
    1.0341    0.7570    0.0000 C   0  0  0
    0.3785    0.3785    0.0000 O   0  0  0
    1.6897    0.3785    0.0000 C   0  0  0
    2.3452    0.7570    0.0000 C   0  0  0
    3.0008    0.3785    0.0000 C   0  0  0
    3.6564    0.7570    0.0000 C   0  0  0
    3.6564    1.5140    0.0000 C   0  0  3
    4.3120    1.8925    0.0000 C   0  0  3
    5.0319    1.6586    0.0000 C   0  0  0
    5.4769    2.2710    0.0000 C   0  0  3
    6.2339    2.2710    0.0000 O   0  0  0
    5.0319    2.8834    0.0000 C   0  0  3
    4.7484    3.5853    0.0000 O   0  0  0
    5.6739    3.2846    0.0000 C   0  0  0
    6.3423    2.9292    0.0000 O   0  0  0
    5.6475    4.0411    0.0000 C   0  0  0
    6.2895    4.4423    0.0000 O   0  0  0
    4.3120    2.6495    0.0000 C   0  0  3
    4.3911    3.4024    0.0000 C   0  0  0
    3.6564    3.0280    0.0000 C   0  0  0
    3.0008    2.6495    0.0000 C   0  0  3
    2.3452    3.0280    0.0000 O   0  0  0
    3.0008    1.8925    0.0000 C   0  0  3
    3.0008    1.1355    0.0000 F   0  0  0
  2  1  1
  2  8  1
  2 27  1
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  5  7  1
  7  8  2
  8  9  1
  9 10  1
 11 10  1
 11 27  1
 11 12  1
 12 22  1
 12 13  1
 14 13  1
 14 15  1
 14 16  1
 16 17  1
 16 18  1
 18 19  2
 18 20  1
 20 21  1
 16 22  1
 22 23  1
 22 24  1
 25 24  1
 25 26  1
 25 27  1
 27 28  1
M  END
> <Name>
Molecule9363

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
268

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
394.43388

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9364
  MOLSOFT 08121118112D

 29 31  0  0  0  0  0  0  0  0999 V2000
   12.9445    2.1490    0.0000 O   0  0  0
   17.7524   -0.7081    0.0000 O   0  0  0
   14.1154   -2.7521    0.0000 O   0  0  0
   10.5359    2.1490    0.0000 O   0  0  0
   18.9325   -2.8079    0.0000 O   0  0  0
   14.1490    4.2350    0.0000 C   0  0  3
   15.3921    3.4915    0.0000 C   0  0  3
   12.9445    3.5396    0.0000 C   0  0  3
   16.6521    4.2060    0.0000 C   0  0  3
   14.1490    5.6256    0.0000 C   0  0  0
   15.3759    2.1008    0.0000 C   0  0  0
   11.7402    4.2350    0.0000 C   0  0  0
   11.7402    5.6256    0.0000 C   0  0  3
   12.9445    6.3209    0.0000 C   0  0  0
   16.5722    1.3916    0.0000 C   0  0  0
   16.6521    5.6545    0.0000 C   0  0  0
   15.3921    6.3692    0.0000 C   0  0  0
   17.8538    3.5061    0.0000 C   0  0  0
   16.5562    0.0011    0.0000 C   0  0  3
   10.5359    6.3209    0.0000 C   0  0  0
   15.3438   -0.6802    0.0000 C   0  0  0
   15.3278   -2.0708    0.0000 C   0  0  3
   11.7402    1.4536    0.0000 C   0  0  0
   16.5241   -2.7801    0.0000 C   0  0  0
   11.7402    0.0630    0.0000 C   0  0  3
   17.7363   -2.0987    0.0000 C   0  0  0
   10.5359   -0.6324    0.0000 C   0  0  0
   12.9445   -0.6324    0.0000 C   0  0  0
   10.5359   -2.0230    0.0000 C   0  0  0
  8  1  1
  1 23  1
 19  2  1
  2 26  1
 22  3  1
  4 23  2
  5 26  2
  6  7  1
  6  8  1
  6 10  1
  7  9  1
  7 11  1
  8 12  1
  9 16  1
  9 18  1
 10 14  2
 10 17  1
 11 15  1
 13 12  1
 13 14  1
 13 20  1
 19 15  1
 16 17  2
 19 21  1
 22 21  1
 22 24  1
 25 23  1
 24 26  1
 25 27  1
 25 28  1
 27 29  1
M  END
> <Name>
Molecule9364

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
270

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
404.53963

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9365
  MOLSOFT 08121118112D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.3919    6.1941    0.0000 C   0  0  0
    9.7919    6.1941    0.0000 C   0  0  0
   10.4919    7.4066    0.0000 C   0  0  0
   11.8919    7.4066    0.0000 C   0  0  0
   12.5919    6.1941    0.0000 C   0  0  0
   11.8919    4.9817    0.0000 C   0  0  0
   10.4919    4.9817    0.0000 C   0  0  0
   10.0593    3.6502    0.0000 C   0  0  0
   11.1919    2.8273    0.0000 O   0  0  0
   12.3245    3.6502    0.0000 C   0  0  0
   13.6560    3.2176    0.0000 O   0  0  0
   13.9919    6.1941    0.0000 O   0  0  0
   12.5919    8.6190    0.0000 C   0  0  0
   11.8919    9.8314    0.0000 C   0  0  0
   12.5919   11.0439    0.0000 C   0  0  0
   13.9919   11.0439    0.0000 C   0  0  0
   11.8919   12.2563    0.0000 C   0  0  0
   12.5919   13.4688    0.0000 C   0  0  0
   11.8919   14.6812    0.0000 C   0  0  0
   10.4919   14.6812    0.0000 O   0  0  0
   12.5919   15.8936    0.0000 O   0  0  0
   11.8919   17.1061    0.0000 C   0  0  0
   12.5919   18.3185    0.0000 C   0  0  0
   11.8919   19.5309    0.0000 N   0  0  0
   10.4919   19.5309    0.0000 C   0  0  0
    9.7919   20.7434    0.0000 C   0  0  0
   10.4919   21.9558    0.0000 O   0  0  0
   11.8919   21.9558    0.0000 C   0  0  0
   12.5919   20.7434    0.0000 C   0  0  0
    9.7919    8.6190    0.0000 O   0  0  0
    8.3919    8.6190    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  7  1
  6  7  2
  7  8  1
  8  9  1
  6 10  1
  9 10  1
 10 11  2
  5  6  1
  5 12  1
  4  5  2
  4 13  1
 13 14  1
 14 15  2
 15 16  1
 15 17  1
 17 18  1
 18 19  1
 19 20  2
 19 21  1
 21 22  1
 22 23  1
 23 24  1
 24 25  1
 25 26  1
 26 27  1
 27 28  1
 24 29  1
 28 29  1
  3  4  1
  3 30  1
 30 31  1
M  END
> <Name>
Molecule9365

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
273

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
433.49473

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9366
  MOLSOFT 08121118112D

 31 33  0  0  0  0  0  0  0  0999 V2000
    5.1256    0.3785    0.0000 C   0  0  0
    4.7471    1.0341    0.0000 C   0  0  0
    3.9901    1.0341    0.0000 C   0  0  0
    3.6116    1.6897    0.0000 C   0  0  0
    2.8546    1.6897    0.0000 C   0  0  0
    2.4096    1.0772    0.0000 O   0  0  0
    1.6897    1.3112    0.0000 C   0  0  0
    1.0341    0.9327    0.0000 C   0  0  0
    0.3785    1.3112    0.0000 C   0  0  0
    0.3785    2.0682    0.0000 C   0  0  0
    1.0341    2.4467    0.0000 C   0  0  0
    1.6897    2.0682    0.0000 C   0  0  0
    2.4096    2.3021    0.0000 C   0  0  0
    2.6435    3.0220    0.0000 C   0  0  0
    2.1370    3.5846    0.0000 O   0  0  0
    3.3840    3.1794    0.0000 C   0  0  0
    3.6179    3.8994    0.0000 C   0  0  0
    4.3584    4.0568    0.0000 C   0  0  0
    4.5923    4.7767    0.0000 I   0  0  0
    4.8649    3.4942    0.0000 C   0  0  0
    5.6054    3.6516    0.0000 O   0  0  0
    5.8393    4.3715    0.0000 C   0  0  0
    6.5798    4.5289    0.0000 C   0  0  0
    6.8137    5.2489    0.0000 N   0  0  0
    7.5541    5.4063    0.0000 C   0  0  0
    7.7881    6.1262    0.0000 C   0  0  0
    6.3071    5.8114    0.0000 C   0  0  0
    6.5411    6.5314    0.0000 C   0  0  0
    4.6310    2.7743    0.0000 C   0  0  0
    5.1375    2.2117    0.0000 I   0  0  0
    3.8905    2.6169    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5 13  2
  5  6  1
  6  7  1
  7 12  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  2
 14 16  1
 16 31  1
 16 17  2
 17 18  1
 18 19  1
 18 20  2
 20 21  1
 21 22  1
 22 23  1
 23 24  1
 24 25  1
 25 26  1
 24 27  1
 27 28  1
 20 29  1
 29 30  1
 29 31  2
M  END
> <Name>
Molecule9366

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
274

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
645.31159

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9367
  MOLSOFT 08121118112D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.4835    6.4978    0.0000 C   0  0  0
    4.1050    5.8422    0.0000 C   0  0  0
    4.4835    5.1867    0.0000 O   0  0  0
    4.1050    4.5311    0.0000 C   0  0  0
    3.3480    4.5311    0.0000 O   0  0  0
    4.4835    3.8755    0.0000 C   0  0  3
    5.2405    3.8755    0.0000 C   0  0  0
    5.6190    4.5311    0.0000 C   0  0  0
    6.3760    4.5311    0.0000 C   0  0  0
    6.7545    5.1867    0.0000 C   0  0  0
    7.5115    5.1867    0.0000 C   0  0  0
    7.8900    4.5311    0.0000 C   0  0  0
    7.5115    3.8755    0.0000 C   0  0  0
    6.7545    3.8755    0.0000 C   0  0  0
    4.1050    3.2199    0.0000 N   0  0  0
    3.3480    3.2199    0.0000 C   0  0  3
    3.0195    3.9019    0.0000 C   0  0  0
    2.2815    4.0704    0.0000 C   0  0  0
    1.6897    3.5984    0.0000 C   0  0  0
    1.0341    3.9769    0.0000 C   0  0  0
    0.3785    3.5984    0.0000 C   0  0  0
    0.3785    2.8414    0.0000 C   0  0  0
    1.0341    2.4629    0.0000 C   0  0  0
    1.6897    2.8414    0.0000 C   0  0  0
    2.2815    2.3694    0.0000 N   0  0  0
    2.1131    1.6314    0.0000 C   0  0  0
    2.6680    1.1165    0.0000 C   0  0  0
    2.4995    0.3785    0.0000 O   0  0  0
    3.3913    1.3396    0.0000 O   0  0  0
    3.0195    2.5379    0.0000 C   0  0  0
    3.4915    1.9460    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  6  4  1
  6  7  1
  7  8  1
  8  9  1
  9 14  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  6 15  1
 16 15  1
 16 30  1
 16 17  1
 17 18  1
 18 19  1
 19 24  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  1
 26 27  1
 27 28  1
 27 29  2
 25 30  1
 30 31  2
M  END
> <Name>
Molecule9367

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
275

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
424.48952

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9368
  MOLSOFT 08121118112D

 31 33  0  0  0  0  0  0  0  0999 V2000
   11.5234    3.6836    0.0000 C   0  0  0
   10.8678    3.3051    0.0000 C   0  0  0
   10.2122    3.6836    0.0000 C   0  0  0
    9.5566    3.3051    0.0000 N   0  0  0
    9.5566    2.5481    0.0000 C   0  0  0
   10.2122    2.1696    0.0000 C   0  0  0
   10.8678    2.5481    0.0000 N   0  0  0
    8.9011    2.1696    0.0000 C   0  0  0
    8.9011    1.4126    0.0000 O   0  0  0
    8.2455    2.5481    0.0000 N   0  0  0
    7.5899    2.1696    0.0000 C   0  0  0
    6.9343    2.5481    0.0000 C   0  0  0
    6.2787    2.1696    0.0000 C   0  0  0
    5.6231    2.5481    0.0000 C   0  0  0
    4.9676    2.1696    0.0000 C   0  0  0
    4.9676    1.4126    0.0000 C   0  0  0
    5.6232    1.0341    0.0000 C   0  0  0
    6.2787    1.4126    0.0000 C   0  0  0
    4.3120    1.0341    0.0000 S   0  0  0
    3.9335    1.6897    0.0000 O   0  0  0
    4.6905    0.3785    0.0000 O   0  0  0
    3.6564    0.6556    0.0000 N   0  0  0
    3.0008    1.0341    0.0000 C   0  0  0
    3.0008    1.7911    0.0000 O   0  0  0
    2.3452    0.6556    0.0000 N   0  0  0
    1.6897    1.0341    0.0000 C   0  0  0
    1.0341    0.6556    0.0000 C   0  0  0
    0.3785    1.0341    0.0000 C   0  0  0
    0.3785    1.7911    0.0000 C   0  0  0
    1.0341    2.1696    0.0000 C   0  0  0
    1.6897    1.7911    0.0000 C   0  0  0
  1  2  1
  2  7  1
  2  3  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  5  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  1
 12 13  1
 13 18  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 16 19  1
 19 20  2
 19 21  2
 19 22  1
 22 23  1
 23 24  2
 23 25  1
 25 26  1
 26 31  1
 26 27  1
 27 28  1
 28 29  1
 29 30  1
 30 31  1
M  END
> <Name>
Molecule9368

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
276

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
445.53517

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9369
  MOLSOFT 08121118112D

 27 30  0  0  0  0  0  0  0  0999 V2000
    6.9602    4.4989    0.0000 C   0  0  0
    6.2402    4.7328    0.0000 C   0  0  0
    6.4742    5.4527    0.0000 C   0  0  0
    5.5203    4.9667    0.0000 C   0  0  0
    6.0063    4.0128    0.0000 N   0  0  0
    5.2659    3.8555    0.0000 C   0  0  0
    4.7593    4.4180    0.0000 O   0  0  0
    5.0319    3.1355    0.0000 C   0  0  3
    5.4769    2.5231    0.0000 C   0  0  0
    5.0319    1.9107    0.0000 C   0  0  0
    4.3120    2.1446    0.0000 C   0  0  3
    3.6564    1.7661    0.0000 C   0  0  3
    3.6564    1.0091    0.0000 C   0  0  0
    3.0008    0.6306    0.0000 C   0  0  0
    2.3452    1.0091    0.0000 C   0  0  3
    1.6897    0.6306    0.0000 N   0  0  0
    1.0341    1.0091    0.0000 C   0  0  0
    0.3785    0.6306    0.0000 O   0  0  0
    1.0341    1.7661    0.0000 C   0  0  0
    1.6897    2.1446    0.0000 C   0  0  0
    2.3452    1.7661    0.0000 C   0  0  3
    2.3452    2.5231    0.0000 C   0  0  0
    3.0008    2.1446    0.0000 C   0  0  3
    3.0008    2.9016    0.0000 C   0  0  0
    3.6564    3.2801    0.0000 C   0  0  0
    4.3120    2.9016    0.0000 C   0  0  3
    4.3911    3.6544    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  6  7  2
  8  6  1
  8 26  1
  8  9  1
  9 10  1
 11 10  1
 11 26  1
 11 12  1
 12 23  1
 12 13  1
 13 14  1
 15 14  1
 15 21  1
 15 16  1
 16 17  1
 17 18  2
 17 19  1
 19 20  2
 21 20  1
 21 22  1
 21 23  1
 23 24  1
 24 25  1
 26 25  1
 26 27  1
M  END
> <Name>
Molecule9369

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
277

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
372.54414

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
2

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9370
  MOLSOFT 08121118112D

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.7560   -4.7875    0.0000 Cl  0  0  0
   11.5793    2.8003    0.0000 O   0  0  0
   13.3762    2.6124    0.0000 O   0  0  0
    2.7460   -3.3913    0.0000 O   0  0  0
   12.6222    4.2890    0.0000 O   0  0  0
   10.1508    0.7996    0.0000 C   0  0  3
   10.1508   -0.5734    0.0000 C   0  0  3
    8.9617   -1.2599    0.0000 C   0  0  3
    7.7726   -0.5734    0.0000 C   0  0  3
   11.4499    1.2180    0.0000 C   0  0  3
    8.9617    1.4861    0.0000 C   0  0  0
   11.4499   -0.9919    0.0000 C   0  0  0
    7.7726    0.7996    0.0000 C   0  0  0
    6.5232   -1.2693    0.0000 C   0  0  3
   12.2512    0.1131    0.0000 C   0  0  0
   10.1508    2.1726    0.0000 C   0  0  0
    8.9837   -2.6899    0.0000 C   0  0  0
    6.5122   -2.6995    0.0000 C   0  0  0
    5.2506   -0.4948    0.0000 C   0  0  0
   12.8156    1.3591    0.0000 C   0  0  0
    6.5337    0.1037    0.0000 C   0  0  0
    7.7508   -3.4145    0.0000 C   0  0  0
    3.9492   -1.2196    0.0000 C   0  0  0
    5.2279   -3.4542    0.0000 C   0  0  0
   13.6208    0.2470    0.0000 C   0  0  0
    3.9378   -2.7094    0.0000 C   0  0  0
   11.3156    3.8671    0.0000 C   0  0  0
   10.2970    4.7875    0.0000 C   0  0  0
  1 22  1
 10  2  1
  2 27  1
  3 20  2
  4 26  2
  5 27  2
  6  7  1
  6 10  1
  6 11  1
  6 16  1
  7  8  1
  7 12  1
  8  9  1
  8 17  1
  9 13  1
  9 14  1
 10 15  1
 10 20  1
 11 13  1
 12 15  1
 14 18  1
 14 19  1
 14 21  1
 17 22  2
 18 22  1
 18 24  2
 19 23  1
 20 25  1
 23 26  1
 24 26  1
 27 28  1
M  END
> <Name>
Molecule9370

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
278

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
404.92695

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
2

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9371
  MOLSOFT 08121118112D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.4799    5.1726    0.0000 C   0  0  0
    1.1355    4.7941    0.0000 C   0  0  0
    1.1355    4.0371    0.0000 C   0  0  0
    1.8925    4.0371    0.0000 C   0  0  0
    0.3785    4.0371    0.0000 C   0  0  0
    1.1355    3.2801    0.0000 C   0  0  0
    0.4799    2.9016    0.0000 O   0  0  0
    1.7911    2.9016    0.0000 O   0  0  0
    1.7911    2.1446    0.0000 C   0  0  3
    1.1355    1.7661    0.0000 C   0  0  0
    1.1355    1.0091    0.0000 C   0  0  3
    0.4799    0.6306    0.0000 C   0  0  0
    1.7911    0.6306    0.0000 C   0  0  0
    2.4467    1.0091    0.0000 C   0  0  0
    3.1022    0.6306    0.0000 C   0  0  0
    3.7578    1.0091    0.0000 C   0  0  0
    3.7578    1.7661    0.0000 C   0  0  3
    4.4134    2.1446    0.0000 C   0  0  0
    3.1022    2.1446    0.0000 C   0  0  3
    3.1022    2.9016    0.0000 C   0  0  0
    3.7578    3.2801    0.0000 C   0  0  0
    3.7578    4.0371    0.0000 C   0  0  3
    4.4134    4.4156    0.0000 C   0  0  0
    4.4134    5.1726    0.0000 C   0  0  3
    5.0690    5.5511    0.0000 O   0  0  0
    3.7578    5.5511    0.0000 C   0  0  0
    3.1022    5.1726    0.0000 C   0  0  0
    2.4467    5.5511    0.0000 O   0  0  0
    3.1022    4.4156    0.0000 O   0  0  0
    2.4467    1.7661    0.0000 C   0  0  3
  1  2  1
  2  3  1
  3  4  1
  3  5  1
  3  6  1
  6  7  2
  6  8  1
  9  8  1
  9 30  1
  9 10  1
 11 10  1
 11 12  1
 11 13  1
 13 14  2
 30 14  1
 14 15  1
 15 16  2
 17 16  1
 17 18  1
 17 19  1
 19 20  1
 20 21  1
 22 21  1
 22 29  1
 22 23  1
 24 23  1
 24 25  1
 24 26  1
 26 27  1
 27 28  2
 27 29  1
 19 30  1
M  END
> <Name>
Molecule9371

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
279

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
418.56621

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9372
  MOLSOFT 08121118112D

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.3785    5.1726    0.0000 C   0  0  0
    0.3785    4.4156    0.0000 C   0  0  0
    1.0341    4.0371    0.0000 C   0  0  3
    1.6897    4.4156    0.0000 C   0  0  0
    1.0341    3.2801    0.0000 C   0  0  0
    0.3785    2.9016    0.0000 O   0  0  0
    1.6897    2.9016    0.0000 O   0  0  0
    1.6897    2.1446    0.0000 C   0  0  3
    1.0341    1.7661    0.0000 C   0  0  0
    1.0341    1.0091    0.0000 C   0  0  3
    0.3785    0.6306    0.0000 O   0  0  0
    1.6897    0.6306    0.0000 C   0  0  0
    2.3452    1.0091    0.0000 C   0  0  0
    3.0008    0.6306    0.0000 C   0  0  0
    3.6564    1.0091    0.0000 C   0  0  0
    3.6564    1.7661    0.0000 C   0  0  3
    4.3120    2.1446    0.0000 C   0  0  0
    3.0008    2.1446    0.0000 C   0  0  3
    3.0008    2.9016    0.0000 C   0  0  0
    3.6564    3.2801    0.0000 C   0  0  0
    3.6564    4.0371    0.0000 C   0  0  3
    3.0008    4.4156    0.0000 O   0  0  0
    4.3120    4.4156    0.0000 C   0  0  0
    4.3120    5.1726    0.0000 C   0  0  3
    3.6564    5.5511    0.0000 O   0  0  0
    4.9676    5.5511    0.0000 C   0  0  0
    4.9676    6.3081    0.0000 C   0  0  0
    5.6231    6.6866    0.0000 O   0  0  0
    4.3120    6.6866    0.0000 O   0  0  0
    2.3452    1.7661    0.0000 C   0  0  3
  1  2  1
  3  2  1
  3  4  1
  3  5  1
  5  6  2
  5  7  1
  8  7  1
  8 30  1
  8  9  1
 10  9  1
 10 11  1
 10 12  1
 12 13  2
 30 13  1
 13 14  1
 14 15  2
 16 15  1
 16 17  1
 16 18  1
 18 19  1
 19 20  1
 21 20  1
 21 22  1
 21 23  1
 24 23  1
 24 25  1
 24 26  1
 26 27  1
 27 28  1
 27 29  2
 18 30  1
M  END
> <Name>
Molecule9372

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
280

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
424.52773

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9373
  MOLSOFT 08121118112D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.3452    0.3785    0.0000 C   0  0  0
    3.0008    0.7570    0.0000 C   0  0  0
    3.0008    1.5140    0.0000 C   0  0  0
    3.6564    1.8925    0.0000 C   0  0  0
    3.6564    2.6495    0.0000 C   0  0  0
    3.0008    3.0280    0.0000 O   0  0  0
    4.3120    3.0280    0.0000 N   0  0  0
    4.3120    3.7850    0.0000 C   0  0  0
    3.6564    4.1635    0.0000 C   0  0  0
    3.0008    3.7850    0.0000 C   0  0  0
    2.3452    4.1635    0.0000 C   0  0  0
    2.3452    4.9205    0.0000 C   0  0  0
    3.0008    5.2990    0.0000 C   0  0  0
    3.6564    4.9205    0.0000 C   0  0  0
    1.6897    5.2990    0.0000 C   0  0  0
    1.0341    4.9205    0.0000 C   0  0  0
    0.3785    5.2990    0.0000 C   0  0  0
    0.3785    6.0560    0.0000 C   0  0  0
    1.0341    6.4345    0.0000 C   0  0  0
    1.6897    6.0560    0.0000 C   0  0  0
    2.3452    6.4345    0.0000 C   0  0  0
    2.4244    7.1874    0.0000 N   0  0  0
    3.1648    7.3447    0.0000 N   0  0  0
    3.5433    6.6892    0.0000 N   0  0  0
    3.0368    6.1266    0.0000 N   0  0  0
    4.9676    2.6495    0.0000 C   0  0  3
    4.9676    1.8925    0.0000 C   0  0  0
    4.3120    1.5140    0.0000 C   0  0  0
    5.6231    1.5140    0.0000 C   0  0  0
    5.6231    3.0280    0.0000 C   0  0  0
    6.2787    2.6495    0.0000 O   0  0  0
    5.6231    3.7850    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  5  7  1
  7  8  1
  8  9  1
  9 14  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 12 15  1
 15 20  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  1
 21 25  2
 21 22  1
 22 23  2
 23 24  1
 24 25  1
 26  7  1
 26 27  1
 27 28  1
 27 29  1
 26 30  1
 30 31  1
 30 32  2
M  END
> <Name>
Molecule9373

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
281

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
435.51876

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9374
  MOLSOFT 08121118112D

 32 36  0  0  0  0  0  0  0  0999 V2000
    0.3785    4.9062    0.0000 C   0  0  0
    1.0984    4.6722    0.0000 C   0  0  0
    1.2558    3.9318    0.0000 C   0  0  0
    1.9758    3.6979    0.0000 C   0  0  0
    2.1332    2.9574    0.0000 C   0  0  0
    1.6266    2.3948    0.0000 N   0  0  0
    2.0051    1.7393    0.0000 C   0  0  0
    1.2647    1.5819    0.0000 C   0  0  0
    1.1856    0.8290    0.0000 C   0  0  0
    1.8771    0.5211    0.0000 C   0  0  0
    2.3836    1.0837    0.0000 C   0  0  0
    2.7456    1.8966    0.0000 C   0  0  0
    3.3082    1.3901    0.0000 O   0  0  0
    2.8247    2.6495    0.0000 N   0  0  0
    3.4803    3.0280    0.0000 C   0  0  0
    4.1359    2.6495    0.0000 C   0  0  0
    4.1359    1.8925    0.0000 C   0  0  0
    4.7915    1.5140    0.0000 C   0  0  0
    5.4471    1.8925    0.0000 C   0  0  0
    5.4471    2.6495    0.0000 C   0  0  0
    4.7915    3.0280    0.0000 C   0  0  0
    6.1026    1.5140    0.0000 C   0  0  0
    6.1026    0.7570    0.0000 C   0  0  0
    6.7582    0.3785    0.0000 C   0  0  0
    7.4138    0.7570    0.0000 C   0  0  0
    7.4138    1.5140    0.0000 C   0  0  0
    6.7582    1.8925    0.0000 C   0  0  0
    6.7582    2.6495    0.0000 C   0  0  0
    7.3706    3.0945    0.0000 N   0  0  0
    7.1367    3.8144    0.0000 N   0  0  0
    6.3797    3.8144    0.0000 N   0  0  0
    6.1458    3.0945    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5 14  1
  5  6  2
  6  7  1
  7 11  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
  7 12  1
 12 13  2
 12 14  1
 14 15  1
 15 16  1
 16 21  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 19 22  1
 22 27  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 27 28  1
 28 32  2
 28 29  1
 29 30  2
 30 31  1
 31 32  1
M  END
> <Name>
Molecule9374

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
282

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
428.52942

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9375
  MOLSOFT 08121118112D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.0008    6.8130    0.0000 C   0  0  0
    3.0008    6.0560    0.0000 C   0  0  0
    3.6564    5.6775    0.0000 O   0  0  0
    3.6564    4.9205    0.0000 C   0  0  0
    3.0008    4.5420    0.0000 O   0  0  0
    4.3120    4.5420    0.0000 C   0  0  3
    4.9676    4.9205    0.0000 C   0  0  0
    4.9676    5.6775    0.0000 C   0  0  0
    5.6231    6.0560    0.0000 C   0  0  0
    5.6231    6.8130    0.0000 C   0  0  0
    6.2787    7.1915    0.0000 C   0  0  0
    6.9343    6.8130    0.0000 C   0  0  0
    6.9343    6.0560    0.0000 C   0  0  0
    6.2787    5.6775    0.0000 C   0  0  0
    4.3120    3.7850    0.0000 N   0  0  0
    3.6564    3.4065    0.0000 C   0  0  3
    3.0008    3.7850    0.0000 C   0  0  0
    3.6564    2.6495    0.0000 C   0  0  0
    4.3120    2.2710    0.0000 O   0  0  0
    3.0008    2.2710    0.0000 N   0  0  0
    2.3452    2.6495    0.0000 C   0  0  0
    1.6897    2.2710    0.0000 C   0  0  0
    1.0341    2.6495    0.0000 C   0  0  0
    0.3785    2.2710    0.0000 C   0  0  0
    0.3785    1.5140    0.0000 C   0  0  0
    1.0341    1.1355    0.0000 C   0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    2.3452    1.1355    0.0000 C   0  0  0
    3.0008    1.5140    0.0000 C   0  0  3
    3.6564    1.1355    0.0000 C   0  0  0
    3.6564    0.3785    0.0000 O   0  0  0
    4.3120    1.5140    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  6  4  1
  6  7  1
  7  8  1
  8  9  1
  9 14  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  6 15  1
 16 15  1
 16 17  1
 16 18  1
 18 19  2
 18 20  1
 29 20  1
 20 21  1
 21 22  1
 22 27  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 27 28  1
 29 28  1
 29 30  1
 30 31  1
 30 32  2
M  END
> <Name>
Molecule9375

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
283

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
438.51609

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9376
  MOLSOFT 08121118112D

 32 34  0  0  0  0  0  0  0  0999 V2000
    7.5899    0.7570    0.0000 C   0  0  0
    7.5899    1.5140    0.0000 O   0  0  0
    6.9343    1.8925    0.0000 C   0  0  3
    6.2787    1.5140    0.0000 C   0  0  0
    5.6231    1.8925    0.0000 N   0  0  0
    4.9676    1.5140    0.0000 C   0  0  0
    4.3120    1.8925    0.0000 C   0  0  0
    3.6564    1.5140    0.0000 C   0  0  0
    3.0008    1.8925    0.0000 O   0  0  0
    2.3452    1.5140    0.0000 C   0  0  0
    1.6897    1.8925    0.0000 C   0  0  0
    1.0341    1.5140    0.0000 C   0  0  0
    1.0341    0.7570    0.0000 C   0  0  0
    0.3785    0.3785    0.0000 F   0  0  0
    1.6897    0.3785    0.0000 C   0  0  0
    2.3452    0.7570    0.0000 C   0  0  0
    5.6231    2.6495    0.0000 C   0  0  0
    6.2787    3.0280    0.0000 C   0  0  0
    6.9343    2.6495    0.0000 C   0  0  3
    7.5899    3.0280    0.0000 N   0  0  0
    7.5899    3.7850    0.0000 C   0  0  0
    6.9343    4.1635    0.0000 O   0  0  0
    8.2455    4.1635    0.0000 C   0  0  0
    8.9011    3.7850    0.0000 C   0  0  0
    9.5566    4.1635    0.0000 C   0  0  0
   10.2122    3.7850    0.0000 Cl  0  0  0
    9.5566    4.9205    0.0000 C   0  0  0
   10.2122    5.2990    0.0000 N   0  0  0
    8.9011    5.2990    0.0000 C   0  0  0
    8.2455    4.9205    0.0000 C   0  0  0
    7.5899    5.2990    0.0000 O   0  0  0
    7.5899    6.0560    0.0000 C   0  0  0
  1  2  1
  3  2  1
  3 19  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 16  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 13 15  1
 15 16  2
  5 17  1
 17 18  1
 19 18  1
 19 20  1
 20 21  1
 21 22  2
 21 23  1
 23 30  2
 23 24  1
 24 25  2
 25 26  1
 25 27  1
 27 28  1
 27 29  2
 29 30  1
 30 31  1
 31 32  1
M  END
> <Name>
Molecule9376

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
285

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
465.94546

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
1

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9377
  MOLSOFT 08121118112D

 29 33  0  0  0  0  0  0  0  0999 V2000
    1.6897    4.9205    0.0000 C   0  0  0
    1.6897    4.1635    0.0000 C   0  0  0
    1.0341    3.7850    0.0000 O   0  0  0
    2.3452    3.7850    0.0000 S   0  0  0
    2.3452    3.0280    0.0000 C   0  0  3
    1.6897    2.6495    0.0000 C   0  0  0
    1.6897    1.8925    0.0000 C   0  0  0
    1.0341    1.5140    0.0000 C   0  0  0
    1.0341    0.7570    0.0000 C   0  0  0
    0.3785    0.3785    0.0000 O   0  0  0
    1.6897    0.3785    0.0000 C   0  0  0
    2.3452    0.7570    0.0000 C   0  0  0
    2.3452    1.5140    0.0000 C   0  0  3
    3.0008    1.1355    0.0000 C   0  0  0
    3.0008    1.8925    0.0000 C   0  0  3
    3.6564    1.5140    0.0000 C   0  0  0
    4.3120    1.8925    0.0000 C   0  0  0
    4.3120    2.6495    0.0000 C   0  0  3
    3.6564    2.2710    0.0000 C   0  0  0
    3.6564    3.0280    0.0000 C   0  0  3
    3.8138    3.7685    0.0000 C   0  0  0
    4.5666    3.8476    0.0000 C   0  0  0
    4.8745    3.1560    0.0000 C   0  0  3
    5.4371    3.6626    0.0000 C   0  0  0
    6.0927    3.2841    0.0000 C   0  0  0
    5.9353    2.5436    0.0000 C   0  0  0
    6.4418    1.9810    0.0000 O   0  0  0
    5.1824    2.4645    0.0000 O   0  0  0
    3.0008    2.6495    0.0000 C   0  0  3
  1  2  1
  2  3  2
  2  4  1
  5  4  1
  5 29  1
  5  6  1
  6  7  1
 13  7  1
  7  8  2
  8  9  1
  9 10  2
  9 11  1
 11 12  1
 13 12  1
 13 14  1
 13 15  1
 15 29  1
 15 16  1
 16 17  1
 18 17  1
 18 23  1
 18 19  1
 18 20  1
 20 21  1
 21 22  1
 23 22  1
 23 28  1
 23 24  1
 24 25  1
 25 26  1
 26 27  2
 26 28  1
 20 29  1
M  END
> <Name>
Molecule9377

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
286

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
416.57347

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
2

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9378
  MOLSOFT 08121118112D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.3785    5.3754    0.0000 C   0  0  0
    0.8850    4.8128    0.0000 C   0  0  0
    1.6255    4.9702    0.0000 O   0  0  0
    2.1320    4.4076    0.0000 C   0  0  0
    1.8981    3.6877    0.0000 O   0  0  0
    2.8725    4.5650    0.0000 C   0  0  3
    3.1064    5.2850    0.0000 C   0  0  0
    2.5999    5.8475    0.0000 C   0  0  0
    2.8338    6.5675    0.0000 C   0  0  0
    2.3273    7.1301    0.0000 C   0  0  0
    2.5612    7.8500    0.0000 C   0  0  0
    3.3017    8.0074    0.0000 C   0  0  0
    3.8082    7.4448    0.0000 C   0  0  0
    3.5743    6.7249    0.0000 C   0  0  0
    3.3790    4.0025    0.0000 N   0  0  0
    3.1451    3.2825    0.0000 C   0  0  3
    2.4046    3.1251    0.0000 C   0  0  0
    3.6516    2.7200    0.0000 C   0  0  0
    4.3921    2.8773    0.0000 O   0  0  0
    3.4177    2.0000    0.0000 N   0  0  0
    3.8626    1.3876    0.0000 C   0  0  3
    3.4177    0.7752    0.0000 C   0  0  0
    2.6977    1.0091    0.0000 C   0  0  3
    1.9778    0.7752    0.0000 C   0  0  0
    1.5328    1.3876    0.0000 C   0  0  0
    1.9778    2.0000    0.0000 C   0  0  0
    2.6977    1.7661    0.0000 C   0  0  3
    4.6196    1.3876    0.0000 C   0  0  0
    4.9981    2.0432    0.0000 O   0  0  0
    4.9981    0.7320    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  6  4  1
  6  7  1
  7  8  1
  8  9  1
  9 14  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  6 15  1
 16 15  1
 16 17  1
 16 18  1
 18 19  2
 18 20  1
 27 20  1
 21 20  1
 21 22  1
 23 22  1
 23 27  1
 23 24  1
 24 25  1
 25 26  1
 27 26  1
 21 28  1
 28 29  1
 28 30  2
M  END
> <Name>
Molecule9378

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
287

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
416.51057

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9379
  MOLSOFT 08121118112D

 33 34  0  0  0  0  0  0  0  0999 V2000
    1.0341    0.7570    0.0000 C   0  0  0
    1.0341    1.5140    0.0000 O   0  0  0
    1.6897    1.8925    0.0000 C   0  0  0
    2.3452    1.5140    0.0000 C   0  0  0
    3.0008    1.8925    0.0000 C   0  0  0
    3.0008    2.6495    0.0000 C   0  0  0
    3.6564    3.0280    0.0000 C   0  0  0
    4.3120    2.6495    0.0000 C   0  0  0
    4.9676    3.0280    0.0000 N   0  0  0
    4.9676    3.7850    0.0000 C   0  0  0
    5.6231    2.6495    0.0000 C   0  0  0
    6.2787    3.0280    0.0000 C   0  0  0
    6.9343    2.6495    0.0000 C   0  0  0
    7.5899    3.0280    0.0000 C   0  0  3
    7.5899    2.2710    0.0000 C   0  0  0
    7.5899    1.5140    0.0000 N   0  0  0
    7.5899    3.7850    0.0000 C   0  0  0
    6.9343    4.1635    0.0000 C   0  0  0
    8.2455    4.1635    0.0000 C   0  0  0
    8.2455    2.6495    0.0000 C   0  0  0
    8.9011    3.0280    0.0000 C   0  0  0
    9.5566    2.6495    0.0000 C   0  0  0
    9.5566    1.8925    0.0000 C   0  0  0
   10.2122    1.5140    0.0000 O   0  0  0
   10.8678    1.8925    0.0000 C   0  0  0
    8.9011    1.5140    0.0000 C   0  0  0
    8.2455    1.8925    0.0000 C   0  0  0
    8.9011    0.7570    0.0000 O   0  0  0
    9.5566    0.3785    0.0000 C   0  0  0
    2.3452    3.0280    0.0000 C   0  0  0
    1.6897    2.6495    0.0000 C   0  0  0
    1.0341    3.0280    0.0000 O   0  0  0
    0.3785    2.6495    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3 31  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  1
  9 11  1
 11 12  1
 12 13  1
 14 13  1
 14 15  1
 15 16  3
 14 17  1
 17 18  1
 17 19  1
 14 20  1
 20 27  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  1
 23 26  1
 26 27  2
 26 28  1
 28 29  1
  6 30  1
 30 31  2
 31 32  1
 32 33  1
M  END
> <Name>
Molecule9379

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
288

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
454.60161

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9380
  MOLSOFT 08121118112D

 33 34  0  0  0  0  0  0  0  0999 V2000
    8.2480    1.5871    0.0000 C   0  0  0
    8.9480    0.3747    0.0000 C   0  0  0
    8.2480   -0.8377    0.0000 C   0  0  0
   10.3480    0.3747    0.0000 C   0  0  0
   11.0480    1.5871    0.0000 N   0  0  0
   12.4480    1.5871    0.0000 C   0  0  0
   13.1480    0.3747    0.0000 N   0  0  0
   12.4480   -0.8377    0.0000 C   0  0  0
   11.0480   -0.8377    0.0000 C   0  0  0
   10.3480   -2.0502    0.0000 C   0  0  0
   11.0480   -3.2626    0.0000 C   0  0  0
   10.3480   -4.4750    0.0000 C   0  0  3
   11.0480   -5.6875    0.0000 C   0  0  0
   10.3480   -6.8999    0.0000 C   0  0  3
   11.0480   -8.1123    0.0000 C   0  0  0
   10.3480   -9.3248    0.0000 C   0  0  0
    8.9480   -9.3248    0.0000 O   0  0  0
   11.0480  -10.5372    0.0000 O   0  0  0
    8.9480   -6.8999    0.0000 O   0  0  0
    8.9480   -4.4750    0.0000 O   0  0  0
   13.1480   -2.0502    0.0000 C   0  0  0
   14.5480   -2.0502    0.0000 C   0  0  0
   15.2480   -3.2626    0.0000 C   0  0  0
   14.5480   -4.4750    0.0000 C   0  0  0
   13.1480   -4.4750    0.0000 C   0  0  0
   12.4480   -3.2626    0.0000 C   0  0  0
   15.2480   -5.6875    0.0000 F   0  0  0
   13.1480    2.7996    0.0000 N   0  0  0
   14.5480    2.7996    0.0000 C   0  0  0
   12.4480    4.0120    0.0000 S   0  0  0
   13.6605    4.7120    0.0000 O   0  0  0
   11.2356    3.3120    0.0000 O   0  0  0
   11.7480    5.2244    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  7  8  1
  4  9  1
  9 10  1
 10 11  2
 12 11  1
 14 13  1
 15 16  1
 16 17  2
 16 18  1
 14 15  1
 14 19  1
 12 13  1
 12 20  1
  8  9  2
  8 21  1
 21 22  2
 22 23  1
 23 24  2
 21 26  1
 25 26  2
 24 25  1
 24 27  1
  6  7  2
  6 28  1
 28 29  1
 28 30  1
 30 31  2
 30 32  2
 30 33  1
M  END
> <Name>
Molecule9380

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
289

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
481.53762

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9381
  MOLSOFT 08121118112D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.9676    0.3785    0.0000 C   0  0  0
    4.9676    1.1355    0.0000 O   0  0  0
    4.3120    1.5140    0.0000 C   0  0  0
    4.3120    2.2710    0.0000 C   0  0  0
    4.9676    2.6495    0.0000 C   0  0  0
    4.9676    3.4065    0.0000 N   0  0  0
    4.3120    3.7850    0.0000 C   0  0  0
    4.3120    4.5420    0.0000 C   0  0  0
    4.9676    4.9205    0.0000 C   0  0  0
    3.6564    4.9205    0.0000 C   0  0  0
    3.6564    3.4065    0.0000 C   0  0  0
    3.0008    3.7850    0.0000 C   0  0  0
    3.0008    4.5420    0.0000 C   0  0  0
    2.3452    4.9205    0.0000 C   0  0  3
    1.6897    4.5420    0.0000 O   0  0  0
    2.3452    5.6775    0.0000 C   0  0  0
    1.6897    6.0560    0.0000 C   0  0  3
    1.0341    5.6775    0.0000 O   0  0  0
    1.6897    6.8130    0.0000 C   0  0  0
    1.0341    7.1915    0.0000 C   0  0  0
    1.0341    7.9485    0.0000 O   0  0  0
    0.3785    6.8130    0.0000 O   0  0  0
    3.6564    2.6495    0.0000 C   0  0  0
    3.0008    2.2710    0.0000 C   0  0  0
    2.3452    2.6495    0.0000 C   0  0  0
    1.6897    2.2710    0.0000 C   0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    1.0341    1.1355    0.0000 F   0  0  0
    2.3452    1.1355    0.0000 C   0  0  0
    3.0008    1.5140    0.0000 C   0  0  0
    5.6231    2.2710    0.0000 C   0  0  0
    5.6231    1.5140    0.0000 C   0  0  0
    6.2787    2.6495    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4 23  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  1
  7 11  1
 11 12  1
 12 13  2
 14 13  1
 14 15  1
 14 16  1
 17 16  1
 17 18  1
 17 19  1
 19 20  1
 20 21  1
 20 22  2
 11 23  2
 23 24  1
 24 30  1
 24 25  2
 25 26  1
 26 27  2
 27 28  1
 27 29  1
 29 30  2
  5 31  1
 31 32  1
 31 33  1
M  END
> <Name>
Molecule9381

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
290

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
459.55026

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9382
  MOLSOFT 08121118112D

 33 36  0  0  0  0  0  0  0  0999 V2000
    4.5984    0.3785    0.0000 C   0  0  0
    5.1609    0.8850    0.0000 C   0  0  0
    5.0035    1.6255    0.0000 C   0  0  0
    5.5101    2.1881    0.0000 N   0  0  0
    5.1316    2.8436    0.0000 N   0  0  0
    5.4395    3.5352    0.0000 C   0  0  0
    6.1923    3.6143    0.0000 C   0  0  0
    6.5002    4.3059    0.0000 C   0  0  0
    7.2531    4.3850    0.0000 N   0  0  0
    7.6980    3.7726    0.0000 C   0  0  0
    8.4509    3.8517    0.0000 C   0  0  0
    8.7588    4.5433    0.0000 N   0  0  0
    8.3138    5.1557    0.0000 C   0  0  0
    7.5610    5.0766    0.0000 C   0  0  0
    9.5116    4.6224    0.0000 C   0  0  0
    9.9566    4.0100    0.0000 C   0  0  0
   10.7094    4.0891    0.0000 C   0  0  0
   11.0173    4.7806    0.0000 C   0  0  0
   10.5724    5.3931    0.0000 C   0  0  0
   10.8803    6.0846    0.0000 Cl  0  0  0
    9.8195    5.3139    0.0000 C   0  0  0
    4.3911    2.6862    0.0000 C   0  0  0
    3.8286    3.1928    0.0000 O   0  0  0
    4.3120    1.9334    0.0000 N   0  0  0
    3.6564    1.5549    0.0000 C   0  0  0
    3.0008    1.9334    0.0000 C   0  0  0
    2.3452    1.5549    0.0000 O   0  0  0
    1.6897    1.9334    0.0000 C   0  0  0
    1.6897    2.6904    0.0000 C   0  0  0
    1.0341    3.0689    0.0000 C   0  0  0
    0.3785    2.6904    0.0000 C   0  0  0
    0.3785    1.9334    0.0000 C   0  0  0
    1.0341    1.5549    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3 24  1
  3  4  2
  4  5  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 14  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 12 15  1
 15 21  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  1
 19 21  2
  5 22  1
 22 23  2
 22 24  1
 24 25  1
 25 26  1
 26 27  1
 27 28  1
 28 33  1
 28 29  2
 29 30  1
 30 31  2
 31 32  1
 32 33  2
M  END
> <Name>
Molecule9382

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
291

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
470.00687

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9383
  MOLSOFT 08121118112D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.4229   -0.8367    0.0000 C   0  0  0
    2.8229   -0.8367    0.0000 C   0  0  0
    3.5229    0.3757    0.0000 C   0  0  0
    4.9229    0.3757    0.0000 C   0  0  0
    5.7458    1.5083    0.0000 N   0  0  0
    7.0772    1.0757    0.0000 N   0  0  0
    7.0772   -0.3243    0.0000 C   0  0  0
    5.7458   -0.7569    0.0000 C   0  0  0
    5.4547   -2.1263    0.0000 N   0  0  0
    6.4951   -3.0631    0.0000 C   0  0  0
    7.8266   -2.6305    0.0000 N   0  0  0
    8.1176   -1.2611    0.0000 C   0  0  0
    9.4491   -0.8285    0.0000 O   0  0  0
    6.2040   -4.4325    0.0000 C   0  0  0
    7.2444   -5.3693    0.0000 C   0  0  0
    6.9533   -6.7387    0.0000 C   0  0  0
    5.6219   -7.1713    0.0000 C   0  0  0
    4.5814   -6.2345    0.0000 C   0  0  0
    4.8725   -4.8651    0.0000 C   0  0  0
    3.2500   -6.6672    0.0000 S   0  0  0
    3.6826   -7.9986    0.0000 O   0  0  0
    2.8173   -5.3357    0.0000 O   0  0  0
    1.9185   -7.0998    0.0000 N   0  0  0
    1.6274   -8.4692    0.0000 C   0  0  0
    0.2959   -8.9018    0.0000 C   0  0  0
   -0.7445   -7.9650    0.0000 N   0  0  0
   -0.4534   -6.5956    0.0000 C   0  0  0
    0.8781   -6.1630    0.0000 C   0  0  0
   -2.0759   -8.3977    0.0000 C   0  0  0
    8.5759   -4.9367    0.0000 O   0  0  0
    8.8670   -3.5673    0.0000 C   0  0  0
   10.1984   -3.1346    0.0000 C   0  0  0
    8.2099    1.8986    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  5  6  1
  4  8  1
  7  8  1
  8  9  2
  9 10  1
  7 12  2
 11 12  1
 12 13  1
 10 11  2
 10 14  1
 14 15  2
 16 17  2
 17 18  1
 14 19  1
 18 19  2
 18 20  1
 20 21  2
 20 22  2
 20 23  1
 23 24  1
 24 25  1
 25 26  1
 23 28  1
 27 28  1
 26 27  1
 26 29  1
 15 16  1
 15 30  1
 30 31  1
 31 32  1
  6  7  1
  6 33  1
M  END
> <Name>
Molecule9383

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
292

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
474.57639

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9384
  MOLSOFT 08121118112D

 33 36  0  0  0  0  0  0  0  0999 V2000
    4.0790    0.3785    0.0000 C   0  0  0
    4.6415    0.8850    0.0000 C   0  0  0
    4.4841    1.6255    0.0000 C   0  0  0
    5.0467    2.1320    0.0000 C   0  0  0
    5.7872    1.9746    0.0000 N   0  0  0
    6.1657    2.6302    0.0000 C   0  0  0
    5.6591    3.1928    0.0000 C   0  0  0
    5.8165    3.9332    0.0000 C   0  0  0
    6.5365    4.1672    0.0000 O   0  0  0
    5.2540    4.4398    0.0000 O   0  0  0
    4.9676    2.8849    0.0000 N   0  0  0
    4.3120    3.2634    0.0000 C   0  0  0
    3.6564    2.8849    0.0000 C   0  0  0
    3.6564    2.1279    0.0000 C   0  0  0
    3.0008    1.7494    0.0000 C   0  0  0
    2.3452    2.1279    0.0000 C   0  0  0
    2.3452    2.8849    0.0000 C   0  0  0
    3.0008    3.2634    0.0000 C   0  0  0
    1.6897    1.7494    0.0000 C   0  0  0
    1.6897    0.9924    0.0000 C   0  0  0
    1.0341    0.6139    0.0000 C   0  0  0
    0.3785    0.9924    0.0000 C   0  0  0
    0.3785    1.7494    0.0000 C   0  0  0
    1.0341    2.1279    0.0000 C   0  0  0
    1.0341    2.8849    0.0000 C   0  0  0
    0.4217    3.3298    0.0000 N   0  0  0
    0.6556    4.0498    0.0000 N   0  0  0
    1.4126    4.0498    0.0000 N   0  0  0
    1.6465    3.3298    0.0000 N   0  0  0
    6.9185    2.7093    0.0000 C   0  0  0
    6.9976    1.9565    0.0000 C   0  0  0
    7.6714    2.7885    0.0000 C   0  0  0
    6.8394    3.4622    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4 11  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  8 10  2
  7 11  1
 11 12  1
 12 13  1
 13 18  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 16 19  1
 19 24  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  1
 25 29  2
 25 26  1
 26 27  2
 27 28  1
 28 29  1
  6 30  1
 30 31  1
 30 32  1
 30 33  1
M  END
> <Name>
Molecule9384

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
293

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
446.50164

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9385
  MOLSOFT 08121118112D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.8130   -2.9581    0.0000 C   0  0  0
    0.4130   -2.9581    0.0000 C   0  0  0
   -0.2870   -1.7457    0.0000 N   0  0  0
   -1.6870   -1.7457    0.0000 C   0  0  0
   -2.3870   -2.9581    0.0000 O   0  0  0
   -2.3870   -0.5332    0.0000 N   0  0  0
   -3.7870   -0.5332    0.0000 C   0  0  0
   -4.4870   -1.7457    0.0000 C   0  0  0
   -5.8870   -1.7457    0.0000 C   0  0  0
   -6.5870   -2.9581    0.0000 N   0  0  0
   -5.8870   -4.1705    0.0000 C   0  0  0
   -7.9870   -2.9581    0.0000 C   0  0  0
   -1.6870    0.6792    0.0000 C   0  0  0
   -2.3870    1.8916    0.0000 O   0  0  0
   -0.2870    0.6792    0.0000 C   0  0  3
    0.4130    1.8916    0.0000 C   0  0  0
    1.8130    1.8916    0.0000 C   0  0  3
    2.5130    0.6792    0.0000 C   0  0  3
    3.9130    0.6792    0.0000 C   0  0  0
    4.6130    1.8916    0.0000 C   0  0  0
    5.9824    2.1827    0.0000 C   0  0  0
    6.1287    3.5750    0.0000 N   0  0  0
    4.8497    4.1445    0.0000 C   0  0  0
    4.2018    5.4361    0.0000 C   0  0  0
    2.8095    5.5825    0.0000 C   0  0  0
    1.9866    4.4499    0.0000 C   0  0  0
    2.5130    3.1041    0.0000 C   0  0  0
    3.9130    3.1041    0.0000 C   0  0  0
    1.8130   -0.5332    0.0000 N   0  0  0
    0.4130   -0.5332    0.0000 C   0  0  0
    2.5130   -1.7457    0.0000 C   0  0  0
    3.9130   -1.7457    0.0000 C   0  0  0
    4.6130   -2.9581    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 10 12  1
  6  7  1
  6 13  1
 13 14  2
 15 13  1
 15 16  1
 17 16  1
 17 18  1
 19 20  1
 20 21  2
 21 22  1
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 17 27  1
 26 27  1
 20 28  1
 23 28  1
 27 28  2
 18 19  1
 18 29  1
 15 30  1
 29 30  1
 29 31  1
 31 32  1
 32 33  2
M  END
> <Name>
Molecule9385

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
294

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
451.60427

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9386
  MOLSOFT 08121118112D

 33 35  0  0  0  0  0  0  0  0999 V2000
   -0.0037    1.8154    0.0000 C   0  0  0
    1.3963    1.8154    0.0000 C   0  0  0
    2.0963    3.0278    0.0000 O   0  0  0
    3.4963    3.0278    0.0000 C   0  0  0
    4.1963    4.2402    0.0000 C   0  0  0
    5.5963    4.2402    0.0000 C   0  0  0
    6.2963    3.0278    0.0000 C   0  0  0
    5.5963    1.8154    0.0000 C   0  0  0
    4.1963    1.8154    0.0000 C   0  0  0
    6.7471    1.0181    0.0000 C   0  0  0
    6.6320   -0.3772    0.0000 C   0  0  0
    5.3661   -0.9752    0.0000 O   0  0  0
    7.7828   -1.1745    0.0000 N   0  0  0
    7.6677   -2.5697    0.0000 C   0  0  3
    8.8185   -3.3670    0.0000 C   0  0  0
    8.7034   -4.7623    0.0000 C   0  0  0
    7.3974   -4.7983    0.0000 C   0  0  0
    9.8542   -5.5596    0.0000 C   0  0  0
    6.4018   -3.1677    0.0000 C   0  0  0
    5.2510   -2.3704    0.0000 C   0  0  0
    3.9852   -2.9684    0.0000 C   0  0  0
    3.8701   -4.3637    0.0000 C   0  0  0
    5.0209   -5.1609    0.0000 C   0  0  0
    6.2868   -4.5630    0.0000 C   0  0  0
    6.2735   -5.6814    0.0000 N   0  0  0
    8.8375   -5.3533    0.0000 C   0  0  0
    9.5435   -6.5622    0.0000 C   0  0  0
    8.8496   -7.7781    0.0000 C   0  0  0
    7.4496   -7.7851    0.0000 C   0  0  0
    5.8605   -7.2987    0.0000 C   0  0  0
    3.4963    5.4527    0.0000 C   0  0  0
    4.1963    6.6651    0.0000 O   0  0  0
    2.0963    5.4527    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  6  7  2
  7  8  1
  4  9  1
  8  9  2
  8 10  1
 10 11  1
 11 12  2
 11 13  1
 14 13  1
 15 16  1
 16 17  1
 16 18  1
 14 15  1
 14 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 19 24  1
 23 24  2
 24 25  1
 25 26  1
 26 27  1
 27 28  1
 28 29  1
 25 30  1
 29 30  1
  5  6  1
  5 31  1
 31 32  2
 31 33  1
M  END
> <Name>
Molecule9386

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
296

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
452.58573

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9387
  MOLSOFT 08121118112D

 33 37  0  0  0  0  0  0  0  0999 V2000
    4.7471    0.4799    0.0000 C   0  0  0
    3.9901    0.4799    0.0000 C   0  0  0
    3.6116    1.1355    0.0000 O   0  0  0
    2.8546    1.1355    0.0000 C   0  0  0
    2.4096    0.5231    0.0000 N   0  0  0
    1.6897    0.7570    0.0000 C   0  0  0
    1.0341    0.3785    0.0000 C   0  0  0
    0.3785    0.7570    0.0000 C   0  0  0
    0.3785    1.5140    0.0000 C   0  0  0
    1.0341    1.8925    0.0000 C   0  0  0
    1.0341    2.6495    0.0000 C   0  0  0
    0.3785    3.0280    0.0000 O   0  0  0
    1.6897    3.0280    0.0000 O   0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    2.4096    1.7479    0.0000 N   0  0  0
    2.6435    2.4679    0.0000 C   0  0  0
    3.3840    2.6253    0.0000 C   0  0  0
    3.8905    2.0627    0.0000 C   0  0  0
    4.6310    2.2201    0.0000 C   0  0  0
    4.8649    2.9400    0.0000 C   0  0  0
    4.3584    3.5026    0.0000 C   0  0  0
    3.6179    3.3452    0.0000 C   0  0  0
    5.6054    3.0974    0.0000 C   0  0  0
    6.1119    2.5349    0.0000 C   0  0  0
    6.8524    2.6923    0.0000 C   0  0  0
    7.0863    3.4122    0.0000 C   0  0  0
    6.5798    3.9748    0.0000 C   0  0  0
    5.8393    3.8174    0.0000 C   0  0  0
    5.3328    4.3799    0.0000 C   0  0  0
    5.4902    5.1204    0.0000 N   0  0  0
    4.8346    5.4989    0.0000 N   0  0  0
    4.2720    4.9924    0.0000 N   0  0  0
    4.5799    4.3008    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4 15  1
  4  5  2
  5  6  1
  6 14  1
  6  7  2
  7  8  1
  8  9  2
  9 10  1
 10 11  1
 11 12  1
 11 13  2
 10 14  2
 14 15  1
 15 16  1
 16 17  1
 17 22  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 20 23  1
 23 28  2
 23 24  1
 24 25  2
 25 26  1
 26 27  2
 27 28  1
 28 29  1
 29 33  2
 29 30  1
 30 31  2
 31 32  1
 32 33  1
M  END
> <Name>
Molecule9387

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
297

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
440.454

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9388
  MOLSOFT 08121118112D

 33 35  0  0  0  0  0  0  0  0999 V2000
   10.8678    1.0341    0.0000 C   0  0  0
   10.2122    1.4126    0.0000 O   0  0  0
   10.2122    2.1696    0.0000 C   0  0  0
   10.8678    2.5481    0.0000 C   0  0  0
   10.8678    3.3051    0.0000 C   0  0  0
   10.2122    3.6836    0.0000 C   0  0  0
   10.2122    4.4406    0.0000 Cl  0  0  0
    9.5566    3.3051    0.0000 C   0  0  0
    9.5566    2.5481    0.0000 C   0  0  0
    8.9011    2.1696    0.0000 C   0  0  0
    8.9011    1.4126    0.0000 O   0  0  0
    8.2455    2.5481    0.0000 N   0  0  0
    7.5899    2.1696    0.0000 C   0  0  0
    6.9343    2.5481    0.0000 C   0  0  0
    6.2787    2.1696    0.0000 C   0  0  0
    5.6232    2.5481    0.0000 C   0  0  0
    4.9676    2.1696    0.0000 C   0  0  0
    4.9676    1.4126    0.0000 C   0  0  0
    5.6232    1.0341    0.0000 C   0  0  0
    6.2787    1.4126    0.0000 C   0  0  0
    4.3120    1.0341    0.0000 S   0  0  0
    3.9335    1.6897    0.0000 O   0  0  0
    4.6905    0.3785    0.0000 O   0  0  0
    3.6564    0.6556    0.0000 N   0  0  0
    3.0008    1.0341    0.0000 C   0  0  0
    3.0008    1.7911    0.0000 O   0  0  0
    2.3452    0.6556    0.0000 N   0  0  0
    1.6897    1.0341    0.0000 C   0  0  0
    1.0341    0.6556    0.0000 C   0  0  0
    0.3785    1.0341    0.0000 C   0  0  0
    0.3785    1.7911    0.0000 C   0  0  0
    1.0341    2.1696    0.0000 C   0  0  0
    1.6897    1.7911    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  9  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  6  8  1
  8  9  2
  9 10  1
 10 11  2
 10 12  1
 12 13  1
 13 14  1
 14 15  1
 15 20  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 18 21  1
 21 22  2
 21 23  2
 21 24  1
 24 25  1
 25 26  2
 25 27  1
 27 28  1
 28 33  1
 28 29  1
 29 30  1
 30 31  1
 31 32  1
 32 33  1
M  END
> <Name>
Molecule9388

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
298

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
494.00351

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9389
  MOLSOFT 08121118112D

 30 35  0  0  0  0  0  0  0  0999 V2000
   12.7214   -4.3346    0.0000 O   0  0  0
   12.8325    0.3027    0.0000 O   0  0  0
   18.7415   -3.6277    0.0000 O   0  0  0
   17.5258   -1.5772    0.0000 O   0  0  0
   10.9292    1.8495    0.0000 O   0  0  0
   13.8404   -9.4217    0.0000 O   0  0  0
   13.9135   -3.6459    0.0000 C   0  0  3
   15.1055   -2.9577    0.0000 C   0  0  3
   13.9135   -0.8933    0.0000 C   0  0  3
   15.1055   -1.5815    0.0000 C   0  0  3
   12.7217   -2.9577    0.0000 C   0  0  3
   13.8915   -5.0793    0.0000 C   0  0  3
   12.7217   -1.5815    0.0000 C   0  0  0
   14.2014    0.4441    0.0000 C   0  0  3
   16.3579   -3.6552    0.0000 C   0  0  3
   16.1198   -0.6633    0.0000 C   0  0  0
   15.5623    0.5860    0.0000 C   0  0  0
   15.1274   -5.8055    0.0000 C   0  0  0
   16.3689   -5.0888    0.0000 C   0  0  0
   12.5582   -0.6544    0.0000 C   0  0  0
   12.5813   -5.7958    0.0000 C   0  0  0
   14.4899    1.7899    0.0000 C   0  0  0
   12.5152   -5.0687    0.0000 C   0  0  0
   17.5417   -2.9535    0.0000 C   0  0  0
   12.5583   -7.2889    0.0000 C   0  0  0
   13.2993    2.4717    0.0000 C   0  0  0
   15.1390   -7.2988    0.0000 C   0  0  0
   12.2749    1.5610    0.0000 C   0  0  0
   13.8458   -8.0454    0.0000 C   0  0  0
   19.9254   -2.9258    0.0000 C   0  0  0
  7  1  1
 11  1  1
 14  2  1
  2 28  1
  3 24  1
  3 30  1
  4 24  2
  5 28  2
  6 29  2
  7  8  1
  7 11  1
  7 12  1
  8 10  1
  8 15  1
  9 10  1
  9 13  1
  9 14  1
  9 20  1
 10 16  1
 11 13  1
 12 18  1
 12 21  1
 12 23  1
 14 17  1
 14 22  1
 15 19  1
 15 24  1
 16 17  1
 18 19  1
 18 27  2
 21 25  1
 22 26  1
 25 29  1
 26 28  1
 27 29  1
M  END
> <Name>
Molecule9389

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
299

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
414.49139

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
1

> <nitrile_Count>
1

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9390
  MOLSOFT 08121118112D

 34 37  0  0  0  0  0  0  0  0999 V2000
    9.9248    3.7750    0.0000 O   0  0  0
   12.2753   -0.4069    0.0000 O   0  0  0
    9.8928    1.0056    0.0000 O   0  0  0
    7.5036    7.9661    0.0000 O   0  0  0
   14.6062   -4.6599    0.0000 O   0  0  0
   11.0573   -2.5000    0.0000 O   0  0  0
    7.5036    3.8229    0.0000 O   0  0  0
    3.9057    7.2737    0.0000 O   0  5  0
   14.5422   -7.4288    0.0000 O   0  5  0
    5.1050    9.3509    0.0000 O   0  0  0
   12.1442   -7.3733    0.0000 O   0  0  0
   11.1000    1.6841    0.0000 C   0  0  0
   12.2912    0.9778    0.0000 C   0  0  0
   11.1160    3.0687    0.0000 C   0  0  0
    9.9409    5.1598    0.0000 C   0  0  0
   13.4663   -1.1131    0.0000 C   0  0  0
    8.7029    5.8889    0.0000 C   0  0  0
   13.4552   -2.5555    0.0000 C   0  0  0
    8.7029    7.2737    0.0000 C   0  0  0
   14.6382   -3.2755    0.0000 C   0  0  0
   11.1955    5.8600    0.0000 C   0  0  0
   14.7265   -0.4112    0.0000 C   0  0  0
    7.5036    5.2077    0.0000 C   0  0  0
   12.2404   -3.2200    0.0000 C   0  0  0
    9.9409    8.0219    0.0000 C   0  0  0
   15.9143   -2.6029    0.0000 C   0  0  0
   11.1955    7.3027    0.0000 C   0  0  0
   15.9587   -1.1612    0.0000 C   0  0  0
    6.3044    5.8889    0.0000 C   0  0  0
   12.2082   -4.6045    0.0000 C   0  0  0
   13.3913   -5.3243    0.0000 C   0  0  0
    6.3044    7.2737    0.0000 C   0  0  0
   13.3591   -6.7089    0.0000 C   0  0  0
    5.1050    7.9661    0.0000 C   0  0  0
  1 14  1
  1 15  1
  2 13  1
  2 16  1
  3 12  1
  4 19  1
  4 32  1
  5 20  1
  5 31  1
  6 24  2
  7 23  2
  8 34  1
  9 33  1
 10 34  2
 11 33  2
 12 13  1
 12 14  1
 15 17  1
 15 21  2
 16 18  1
 16 22  2
 17 19  2
 17 23  1
 18 20  2
 18 24  1
 19 25  1
 20 26  1
 21 27  1
 22 28  1
 23 29  1
 24 30  1
 25 27  2
 26 28  2
 29 32  2
 30 31  2
 31 33  1
 32 34  1
M  CHG  2   8  -1   9  -1
M  END
> <Name>
Molecule9390

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
301

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
466.35065

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9391
  MOLSOFT 08121118112D

 34 38  0  0  0  0  0  0  0  0999 V2000
    6.5381    1.1355    0.0000 O   0  0  0
    5.7811    1.1355    0.0000 C   0  0  0
    5.4026    0.4799    0.0000 C   0  0  0
    4.6456    0.4799    0.0000 C   0  0  0
    4.2671    1.1355    0.0000 C   0  0  0
    4.6456    1.7911    0.0000 C   0  0  0
    5.4026    1.7911    0.0000 C   0  0  0
    3.5101    1.1355    0.0000 C   0  0  0
    3.0652    0.5231    0.0000 S   0  0  0
    2.3452    0.7570    0.0000 C   0  0  0
    1.6897    0.3785    0.0000 C   0  0  0
    1.0341    0.7570    0.0000 C   0  0  0
    0.3785    0.3785    0.0000 O   0  0  0
    1.0341    1.5140    0.0000 C   0  0  0
    1.6897    1.8925    0.0000 C   0  0  0
    2.3452    1.5140    0.0000 C   0  0  0
    3.0652    1.7479    0.0000 C   0  0  0
    3.2991    2.4679    0.0000 C   0  0  0
    4.0396    2.6253    0.0000 O   0  0  0
    2.7926    3.0304    0.0000 C   0  0  0
    3.0265    3.7504    0.0000 C   0  0  0
    2.5200    4.3129    0.0000 C   0  0  0
    1.7795    4.1556    0.0000 C   0  0  0
    1.5456    3.4356    0.0000 C   0  0  0
    2.0521    2.8730    0.0000 C   0  0  0
    1.2730    4.7181    0.0000 O   0  0  0
    1.5069    5.4381    0.0000 C   0  0  0
    1.0004    6.0006    0.0000 C   0  0  0
    1.2343    6.7206    0.0000 N   0  0  0
    0.7278    7.2831    0.0000 C   0  0  0
    0.9617    8.0031    0.0000 C   0  0  0
    1.7022    8.1605    0.0000 C   0  0  0
    2.2087    7.5979    0.0000 C   0  0  0
    1.9748    6.8780    0.0000 C   0  0  0
  1  2  1
  2  7  2
  2  3  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  5  8  1
  8 17  2
  8  9  1
  9 10  1
 10 16  2
 10 11  1
 11 12  2
 12 13  1
 12 14  1
 14 15  2
 15 16  1
 16 17  1
 17 18  1
 18 19  2
 18 20  1
 20 25  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 23 26  1
 26 27  1
 27 28  1
 28 29  1
 29 34  1
 29 30  1
 30 31  1
 31 32  1
 32 33  1
 33 34  1
M  END
> <Name>
Molecule9391

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
303

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
473.58327

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9392
  MOLSOFT 08121118112D

 34 36  0  0  0  0  0  0  0  0999 V2000
   12.6081    3.3360    0.0000 C   0  0  0
   12.1632    2.7236    0.0000 C   0  0  0
   11.4103    2.8027    0.0000 C   0  0  0
   11.0318    3.4583    0.0000 C   0  0  0
   11.3397    4.1499    0.0000 C   0  0  0
   10.2913    3.3009    0.0000 C   0  0  0
   10.2122    2.5481    0.0000 N   0  0  0
    9.5566    2.1696    0.0000 C   0  0  0
    9.5566    1.4126    0.0000 O   0  0  0
    8.9011    2.5481    0.0000 N   0  0  0
    8.2455    2.1696    0.0000 C   0  0  0
    7.5899    2.5481    0.0000 C   0  0  0
    6.9343    2.1696    0.0000 C   0  0  0
    6.2787    2.5481    0.0000 C   0  0  0
    5.6232    2.1696    0.0000 C   0  0  0
    5.6232    1.4126    0.0000 C   0  0  0
    6.2787    1.0341    0.0000 C   0  0  0
    6.9343    1.4126    0.0000 C   0  0  0
    4.9676    1.0341    0.0000 S   0  0  0
    4.5891    1.6897    0.0000 O   0  0  0
    5.3461    0.3785    0.0000 O   0  0  0
    4.3120    0.6556    0.0000 N   0  0  0
    3.6564    1.0341    0.0000 C   0  0  0
    3.6564    1.7911    0.0000 O   0  0  0
    3.0008    0.6556    0.0000 N   0  0  0
    2.3452    1.0341    0.0000 C   0  0  0
    2.3452    1.7911    0.0000 C   0  0  0
    1.6897    2.1696    0.0000 C   0  0  0
    1.0341    1.7911    0.0000 C   0  0  0
    0.3785    2.1696    0.0000 C   0  0  0
    1.0341    1.0341    0.0000 C   0  0  0
    1.6897    0.6556    0.0000 C   0  0  0
   10.9038    2.2402    0.0000 C   0  0  0
   11.0612    1.4997    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3 33  1
  3  4  2
  4  5  1
  4  6  1
  6  7  1
  7  8  1
  8  9  2
  8 10  1
 10 11  1
 11 12  1
 12 13  1
 13 18  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 16 19  1
 19 20  2
 19 21  2
 19 22  1
 22 23  1
 23 24  2
 23 25  1
 25 26  1
 26 32  1
 26 27  1
 27 28  1
 28 29  1
 29 30  1
 29 31  1
 31 32  1
  7 33  1
 33 34  2
M  END
> <Name>
Molecule9392

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
304

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
490.61555

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9393
  MOLSOFT 08121118112D

 34 38  0  0  0  0  0  0  0  0999 V2000
    8.1536    9.2058    0.0000 C   0  0  0
    7.3966    9.2058    0.0000 O   0  0  0
    7.0181    8.5502    0.0000 C   0  0  0
    6.2611    8.5502    0.0000 C   0  0  0
    5.8826    7.8946    0.0000 C   0  0  0
    6.2611    7.2390    0.0000 C   0  0  0
    5.8826    6.5834    0.0000 C   0  0  0
    5.1256    6.5834    0.0000 C   0  0  0
    4.7471    5.9279    0.0000 N   0  0  0
    3.9901    5.9279    0.0000 C   0  0  0
    3.6116    5.2723    0.0000 C   0  0  0
    3.9901    4.6167    0.0000 C   0  0  0
    4.7471    4.6167    0.0000 C   0  0  0
    5.1256    5.2723    0.0000 C   0  0  0
    3.6116    3.9611    0.0000 N   0  0  0
    2.8546    3.9611    0.0000 C   0  0  0
    2.4096    4.5735    0.0000 N   0  0  0
    1.6897    4.3396    0.0000 C   0  0  0
    1.0341    4.7181    0.0000 C   0  0  0
    0.3785    4.3396    0.0000 C   0  0  0
    0.3785    3.5826    0.0000 C   0  0  0
    1.0341    3.2041    0.0000 C   0  0  0
    1.6897    3.5826    0.0000 C   0  0  0
    2.4096    3.3487    0.0000 N   0  0  0
    2.6435    2.6287    0.0000 C   0  0  0
    2.1370    2.0662    0.0000 C   0  0  0
    1.3965    2.2236    0.0000 C   0  0  0
    0.8900    1.6610    0.0000 C   0  0  0
    1.1239    0.9411    0.0000 C   0  0  0
    0.6174    0.3785    0.0000 F   0  0  0
    1.8644    0.7837    0.0000 C   0  0  0
    2.3709    1.3462    0.0000 C   0  0  0
    7.0181    7.2390    0.0000 C   0  0  0
    7.3966    7.8946    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3 34  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 14  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 12 15  1
 15 16  1
 16 24  1
 16 17  2
 17 18  1
 18 23  2
 18 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  1
 24 25  1
 25 26  1
 26 32  1
 26 27  2
 27 28  1
 28 29  2
 29 30  1
 29 31  1
 31 32  2
  6 33  1
 33 34  2
M  END
> <Name>
Molecule9393

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
305

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
458.57034

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9394
  MOLSOFT 08121118112D

 35 38  0  0  0  0  0  0  0  0999 V2000
   10.2195    4.7177    0.0000 C   0  0  0
   10.2195    3.9607    0.0000 C   0  0  0
   10.2195    3.2037    0.0000 C   0  0  0
   10.9765    3.9607    0.0000 C   0  0  0
    9.4625    3.9607    0.0000 C   0  0  0
    9.0840    4.6162    0.0000 C   0  0  0
    8.3270    4.6162    0.0000 C   0  0  0
    7.9485    3.9607    0.0000 C   0  0  0
    8.3270    3.3051    0.0000 C   0  0  0
    9.0840    3.3051    0.0000 C   0  0  0
    7.1915    3.9607    0.0000 C   0  0  3
    6.8130    4.6162    0.0000 O   0  0  0
    6.8130    3.3051    0.0000 C   0  0  0
    6.0560    3.3051    0.0000 C   0  0  0
    5.6775    2.6495    0.0000 C   0  0  0
    4.9205    2.6495    0.0000 N   0  0  0
    4.5420    3.3051    0.0000 C   0  0  0
    3.7850    3.3051    0.0000 C   0  0  0
    3.4065    2.6495    0.0000 C   0  0  0
    3.7850    1.9939    0.0000 C   0  0  0
    4.5420    1.9939    0.0000 C   0  0  0
    2.6495    2.6495    0.0000 C   0  0  0
    2.6495    3.4065    0.0000 O   0  0  0
    1.8925    2.6495    0.0000 C   0  0  0
    1.5140    3.3051    0.0000 C   0  0  0
    0.7570    3.3051    0.0000 C   0  0  0
    0.3785    2.6495    0.0000 C   0  0  0
    0.7570    1.9939    0.0000 C   0  0  0
    1.5140    1.9939    0.0000 C   0  0  0
    2.6495    1.8925    0.0000 C   0  0  0
    1.9939    1.5140    0.0000 C   0  0  0
    1.9939    0.7570    0.0000 C   0  0  0
    2.6495    0.3785    0.0000 C   0  0  0
    3.3051    0.7570    0.0000 C   0  0  0
    3.3051    1.5140    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  2  5  1
  5 10  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 11  8  1
 11 12  1
 11 13  1
 13 14  1
 14 15  1
 15 16  1
 16 21  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 19 22  1
 22 23  1
 22 24  1
 24 29  1
 24 25  2
 25 26  1
 26 27  2
 27 28  1
 28 29  2
 22 30  1
 30 35  1
 30 31  2
 31 32  1
 32 33  2
 33 34  1
 34 35  2
M  END
> <Name>
Molecule9394

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
307

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
471.67344

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9395
  MOLSOFT 08121118112D

 35 37  0  0  0  0  0  0  0  0999 V2000
    9.5566    3.4065    0.0000 C   0  0  0
    8.9011    3.7850    0.0000 O   0  0  0
    8.2455    3.4065    0.0000 C   0  0  0
    8.2455    2.6495    0.0000 O   0  0  0
    7.5899    3.7850    0.0000 C   0  0  0
    7.5899    4.5420    0.0000 C   0  0  0
    8.2455    4.9205    0.0000 C   0  0  0
    6.9343    4.9205    0.0000 N   0  0  0
    6.2787    4.5420    0.0000 C   0  0  0
    5.6232    4.9205    0.0000 C   0  0  0
    6.2787    3.7850    0.0000 C   0  0  0
    5.6232    3.4065    0.0000 C   0  0  0
    5.6231    2.6495    0.0000 O   0  0  0
    4.9676    3.7850    0.0000 O   0  0  0
    4.3120    3.4065    0.0000 C   0  0  0
    3.6564    3.7850    0.0000 C   0  0  0
    3.0008    3.4065    0.0000 N   0  0  0
    3.0008    2.6495    0.0000 C   0  0  0
    2.3452    3.7850    0.0000 C   0  0  0
    1.6897    3.4065    0.0000 C   0  0  0
    1.6897    2.6495    0.0000 C   0  0  0
    1.0341    2.2710    0.0000 C   0  0  0
    0.3785    2.6495    0.0000 C   0  0  0
    0.3785    3.4065    0.0000 C   0  0  0
    1.0341    3.7850    0.0000 C   0  0  0
    6.9343    3.4065    0.0000 C   0  0  3
    6.9343    2.6495    0.0000 C   0  0  0
    6.2787    2.2710    0.0000 C   0  0  0
    6.2787    1.5140    0.0000 C   0  0  0
    6.9343    1.1355    0.0000 C   0  0  0
    7.5899    1.5140    0.0000 C   0  0  0
    7.5899    2.2710    0.0000 C   0  0  0
    8.2455    1.1355    0.0000 N   0  3  0
    8.2455    0.3785    0.0000 O   0  5  0
    8.9011    1.5140    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  2
 26  5  1
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  1
  9 11  2
 11 12  1
 12 13  2
 12 14  1
 14 15  1
 15 16  1
 16 17  1
 17 18  1
 17 19  1
 19 20  1
 20 25  1
 20 21  2
 21 22  1
 22 23  2
 23 24  1
 24 25  2
 26 11  1
 26 27  1
 27 32  1
 27 28  2
 28 29  1
 29 30  2
 30 31  1
 31 32  2
 31 33  1
 33 34  1
 33 35  2
M  CHG  2  33   1  34  -1
M  END
> <Name>
Molecule9395

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
308

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
479.52496

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule9396
  MOLSOFT 08121118112D

 36 39  0  0  0  0  0  0  0  0999 V2000
    0.3785    3.0280    0.0000 O   0  0  0
    1.0341    2.6495    0.0000 C   0  0  0
    1.6897    3.0280    0.0000 C   0  0  0
    2.3452    2.6495    0.0000 N   0  0  0
    2.3452    1.8925    0.0000 C   0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    1.6897    0.7570    0.0000 O   0  0  0
    3.0008    3.0280    0.0000 C   0  0  0
    3.0008    3.7850    0.0000 N   0  0  0
    3.6564    4.1635    0.0000 C   0  0  0
    4.3120    3.7850    0.0000 C   0  0  0
    4.9676    4.1635    0.0000 N   0  0  0
    5.6231    3.7850    0.0000 C   0  0  0
    5.6231    3.0280    0.0000 N   0  0  0
    4.9676    2.6495    0.0000 C   0  0  0
    4.3120    3.0280    0.0000 C   0  0  0
    3.6564    2.6495    0.0000 N   0  0  0
    4.9676    1.8925    0.0000 N   0  0  0
    5.6231    1.5140    0.0000 C   0  0  0
    5.6232    0.7570    0.0000 C   0  0  0
    4.9676    0.3785    0.0000 C   0  0  0
    4.3120    0.7570    0.0000 C   0  0  0
    4.3120    1.5140    0.0000 C   0  0  0
    6.2787    4.1635    0.0000 N   0  0  0
    6.9343    3.7850    0.0000 C   0  0  0
    7.5899    4.1635    0.0000 C   0  0  0
    8.2455    3.7850    0.0000 O   0  0  0
    6.2787    4.9205    0.0000 C   0  0  0
    6.9343    5.2990    0.0000 C   0  0  0
    6.9343    6.0560    0.0000 O   0  0  0
    3.6564    4.9205    0.0000 N   0  0  0
    3.0008    5.2990    0.0000 C   0  0  0
    3.0008    6.0560    0.0000 C   0  0  0
    3.6564    6.4345    0.0000 C   0  0  0
    4.3120    6.0560    0.0000 C   0  0  0
    4.3120    5.2990    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  4  8  1
  8 17  1
  8  9  2
  9 10  1
 10 11  2
 11 16  1
 11 12  1
 12 13  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 15 18  1
 18 23  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  1
 13 24  1
 24 25  1
 25 26  1
 26 27  1
 24 28  1
 28 29  1
 29 30  1
 10 31  1
 31 36  1
 31 32  1
 32 33  1
 33 34  1
 34 35  1
 35 36  1
M  END
> <Name>
Molecule9396

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
4

> <ArN_CH2_2min_Count>
4

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
309

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
504.62559

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9397
  MOLSOFT 08121118112D

 36 39  0  0  0  0  0  0  0  0999 V2000
    6.4107    0.3785    0.0000 C   0  0  0
    5.6652    0.5100    0.0000 O   0  0  0
    5.4063    1.2213    0.0000 C   0  0  0
    4.6608    1.3527    0.0000 C   0  0  0
    4.1742    0.7729    0.0000 O   0  0  0
    4.4019    2.0641    0.0000 O   0  0  0
    3.6564    2.1955    0.0000 C   0  0  3
    3.9153    2.9069    0.0000 C   0  0  0
    4.6608    3.0383    0.0000 C   0  0  0
    4.9197    3.7497    0.0000 N   0  0  0
    4.4331    4.3296    0.0000 C   0  0  0
    5.6652    3.8811    0.0000 C   0  0  0
    5.9241    4.5925    0.0000 C   0  0  0
    6.6696    4.7239    0.0000 C   0  0  0
    6.9285    5.4353    0.0000 C   0  0  0
    7.6562    5.6439    0.0000 N   0  0  0
    7.6826    6.4005    0.0000 C   0  0  0
    8.2625    6.8871    0.0000 C   0  0  0
    8.1311    7.6326    0.0000 C   0  0  0
    7.4197    7.8915    0.0000 C   0  0  0
    6.8398    7.4049    0.0000 C   0  0  0
    6.9713    6.6594    0.0000 C   0  0  0
    6.5052    6.0629    0.0000 N   0  0  0
    3.6564    1.4385    0.0000 C   0  0  0
    3.0008    1.0600    0.0000 C   0  0  0
    2.3452    1.4385    0.0000 C   0  0  0
    1.6897    1.0600    0.0000 C   0  0  0
    1.0341    1.4385    0.0000 C   0  0  0
    0.3785    1.0600    0.0000 F   0  0  0
    1.0341    2.1955    0.0000 C   0  0  0
    1.6897    2.5740    0.0000 C   0  0  0
    2.3452    2.1955    0.0000 C   0  0  0
    3.0008    2.5740    0.0000 C   0  0  3
    3.0008    3.3310    0.0000 C   0  0  0
    2.3452    3.7095    0.0000 C   0  0  0
    3.6564    3.7095    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  4  6  1
  7  6  1
  7 33  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 10 12  1
 12 13  1
 13 14  1
 14 15  1
 15 23  1
 15 16  2
 16 17  1
 17 22  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  1
  7 24  1
 24 25  1
 25 26  1
 26 32  1
 26 27  2
 27 28  1
 28 29  1
 28 30  2
 30 31  1
 31 32  2
 33 32  1
 33 34  1
 34 35  1
 34 36  1
M  END
> <Name>
Molecule9397

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
310

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
495.62872

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9398
  MOLSOFT 08121118112D

 36 38  0  0  0  0  0  0  0  0999 V2000
    4.3120    6.8130    0.0000 C   0  0  0
    4.3120    6.0560    0.0000 C   0  0  0
    4.9676    5.6775    0.0000 O   0  0  0
    4.9676    4.9205    0.0000 C   0  0  0
    4.3120    4.5420    0.0000 O   0  0  0
    5.6231    4.5420    0.0000 C   0  0  3
    6.2787    4.9205    0.0000 C   0  0  0
    6.2787    5.6775    0.0000 C   0  0  0
    6.9343    6.0560    0.0000 C   0  0  0
    6.9343    6.8130    0.0000 C   0  0  0
    7.5899    7.1915    0.0000 C   0  0  0
    8.2455    6.8130    0.0000 C   0  0  0
    8.2455    6.0560    0.0000 C   0  0  0
    7.5899    5.6775    0.0000 C   0  0  0
    5.6231    3.7850    0.0000 N   0  0  0
    4.9676    3.4065    0.0000 C   0  0  3
    4.3120    3.7850    0.0000 C   0  0  0
    4.9676    2.6495    0.0000 C   0  0  0
    5.6232    2.2710    0.0000 O   0  0  0
    4.3120    2.2710    0.0000 N   0  0  0
    3.6564    2.6495    0.0000 C   0  0  0
    3.0008    2.2710    0.0000 C   0  0  0
    2.3452    2.6495    0.0000 C   0  0  0
    1.6897    2.2710    0.0000 C   0  0  0
    1.0341    2.6495    0.0000 O   0  0  0
    0.3785    2.2710    0.0000 C   0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    2.3452    1.1355    0.0000 C   0  0  0
    3.0008    1.5140    0.0000 C   0  0  0
    3.6564    1.1355    0.0000 C   0  0  0
    4.3120    1.5140    0.0000 C   0  0  3
    4.9676    1.1355    0.0000 C   0  0  0
    4.9676    0.3785    0.0000 O   0  0  0
    5.6232    1.5140    0.0000 O   0  0  0
    1.0341    1.1355    0.0000 O   0  0  0
    1.0341    0.3785    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  2
  6  4  1
  6  7  1
  7  8  1
  8  9  1
  9 14  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
  6 15  1
 16 15  1
 16 17  1
 16 18  1
 18 19  2
 18 20  1
 31 20  1
 20 21  1
 21 22  1
 22 29  1
 22 23  2
 23 24  1
 24 25  1
 25 26  1
 24 27  2
 27 28  1
 28 29  2
 29 30  1
 31 30  1
 31 32  1
 32 33  1
 32 34  2
 27 35  1
 35 36  1
M  END
> <Name>
Molecule9398

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
311

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
498.56805

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9399
  MOLSOFT 08121118112D

 34 40  0  0  0  0  0  0  0  0999 V2000
    7.0553   -3.3645    0.0000 O   0  0  0
   11.0882   -2.9117    0.0000 O   0  0  0
    8.0571   -4.4173    0.0000 O   0  0  0
    3.6680   -3.6453    0.0000 O   0  0  0
    8.4215    2.2477    0.0000 N   0  0  0
    8.4215   -0.0925    0.0000 C   0  0  3
    7.7459   -1.2627    0.0000 C   0  0  3
    9.7727   -2.4329    0.0000 C   0  0  3
    8.4215   -2.4329    0.0000 C   0  0  3
    8.8869   -1.7431    0.0000 C   0  0  3
    9.3973   -0.7223    0.0000 C   0  0  0
    7.7459    1.0776    0.0000 C   0  0  3
    9.7727   -0.0925    0.0000 C   0  0  0
   10.4483   -1.2627    0.0000 C   0  0  0
    7.0704   -0.0925    0.0000 C   0  0  0
    6.3948   -1.2627    0.0000 C   0  0  0
    6.3948    1.0776    0.0000 C   0  0  0
    8.4719   -3.0803    0.0000 C   0  0  3
    7.0553    2.4906    0.0000 C   0  0  0
    5.7191   -0.0925    0.0000 C   0  0  0
    5.7191   -2.4329    0.0000 C   0  0  0
    9.6908    2.8385    0.0000 C   0  0  0
    9.2297   -4.2575    0.0000 C   0  0  0
    9.8137    4.2332    0.0000 C   0  0  0
    7.2273   -2.4395    0.0000 C   0  0  0
    4.3680   -0.0925    0.0000 C   0  0  0
    4.3680   -2.4329    0.0000 C   0  0  0
   10.6176    5.3793    0.0000 C   0  0  0
    9.2229    5.5024    0.0000 C   0  0  0
   12.1608   -2.0118    0.0000 C   0  0  0
    3.6923   -1.2627    0.0000 C   0  0  0
    9.9874   -5.4348    0.0000 C   0  0  0
    8.5890   -5.5024    0.0000 C   0  0  0
   10.6281   -4.1900    0.0000 C   0  0  0
  9  1  1
  1 21  1
  8  2  1
  2 30  1
 18  3  1
  4 27  1
 12  5  1
  5 19  1
  5 22  1
  6  7  1
  6 11  1
  6 12  1
  6 13  1
  7  9  1
  7 15  1
  7 16  1
  8  9  1
  8 10  1
  8 14  1
 10 11  1
 10 18  1
 12 17  1
 13 14  1
 15 19  1
 16 20  2
 16 21  1
 17 20  1
 18 23  1
 18 25  1
 20 26  1
 21 27  2
 22 24  1
 23 32  1
 23 33  1
 23 34  1
 24 28  1
 24 29  1
 26 31  2
 27 31  1
 28 29  1
M  END
> <Name>
Molecule9399

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
312

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
467.64013

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9400
  MOLSOFT 08121118112D

 37 40  0  0  0  0  0  0  0  0999 V2000
   10.2195    4.7177    0.0000 C   0  0  0
   10.2195    3.9607    0.0000 C   0  0  0
   10.2195    3.2037    0.0000 C   0  0  0
   10.9765    3.9607    0.0000 C   0  0  0
   11.3550    3.3051    0.0000 O   0  0  0
   11.3550    4.6162    0.0000 O   0  0  0
    9.4625    3.9607    0.0000 C   0  0  0
    9.0840    4.6162    0.0000 C   0  0  0
    8.3270    4.6162    0.0000 C   0  0  0
    7.9485    3.9607    0.0000 C   0  0  0
    8.3270    3.3051    0.0000 C   0  0  0
    9.0840    3.3051    0.0000 C   0  0  0
    7.1915    3.9607    0.0000 C   0  0  3
    6.8130    4.6162    0.0000 O   0  0  0
    6.8130    3.3051    0.0000 C   0  0  0
    6.0560    3.3051    0.0000 C   0  0  0
    5.6775    2.6495    0.0000 C   0  0  0
    4.9205    2.6495    0.0000 N   0  0  0
    4.5420    3.3051    0.0000 C   0  0  0
    3.7850    3.3051    0.0000 C   0  0  0
    3.4065    2.6495    0.0000 C   0  0  0
    3.7850    1.9939    0.0000 C   0  0  0
    4.5420    1.9939    0.0000 C   0  0  0
    2.6495    2.6495    0.0000 C   0  0  0
    2.6495    3.4065    0.0000 O   0  0  0
    1.8925    2.6495    0.0000 C   0  0  0
    1.5140    3.3051    0.0000 C   0  0  0
    0.7570    3.3051    0.0000 C   0  0  0
    0.3785    2.6495    0.0000 C   0  0  0
    0.7570    1.9939    0.0000 C   0  0  0
    1.5140    1.9939    0.0000 C   0  0  0
    2.6495    1.8925    0.0000 C   0  0  0
    1.9939    1.5140    0.0000 C   0  0  0
    1.9939    0.7570    0.0000 C   0  0  0
    2.6495    0.3785    0.0000 C   0  0  0
    3.3051    0.7570    0.0000 C   0  0  0
    3.3051    1.5140    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  4  6  2
  2  7  1
  7 12  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 13 10  1
 13 14  1
 13 15  1
 15 16  1
 16 17  1
 17 18  1
 18 23  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  1
 21 24  1
 24 25  1
 24 26  1
 26 31  1
 26 27  2
 27 28  1
 28 29  2
 29 30  1
 30 31  2
 24 32  1
 32 37  1
 32 33  2
 33 34  1
 34 35  2
 35 36  1
 36 37  2
M  END
> <Name>
Molecule9400

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
313

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
501.65635

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9401
  MOLSOFT 08121118112D

 39 42  0  0  0  0  0  0  0  0999 V2000
    3.6564    0.3785    0.0000 C   0  0  0
    3.6564    1.1355    0.0000 O   0  0  0
    3.0008    1.5140    0.0000 C   0  0  0
    2.3452    1.1355    0.0000 C   0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    1.6897    2.2710    0.0000 C   0  0  0
    2.3452    2.6495    0.0000 C   0  0  0
    3.0008    2.2710    0.0000 C   0  0  0
    3.6564    2.6495    0.0000 O   0  0  0
    3.6564    3.4065    0.0000 C   0  0  0
    4.3120    3.7850    0.0000 C   0  0  0
    4.9676    3.4065    0.0000 N   0  0  0
    5.6232    3.7850    0.0000 S   0  0  0
    6.0016    3.1294    0.0000 O   0  0  0
    5.2447    4.4406    0.0000 O   0  0  0
    6.2787    4.1635    0.0000 C   0  0  0
    6.2787    4.9205    0.0000 C   0  0  0
    6.9343    5.2990    0.0000 C   0  0  0
    7.5899    4.9205    0.0000 C   0  0  0
    7.5899    4.1635    0.0000 C   0  0  0
    6.9343    3.7850    0.0000 C   0  0  0
    8.2455    5.2990    0.0000 C   0  0  0
    7.8670    5.9546    0.0000 C   0  0  0
    8.9011    5.6775    0.0000 C   0  0  0
    8.6240    4.6434    0.0000 C   0  0  0
    4.3120    4.5420    0.0000 N   0  0  0
    3.6564    4.9205    0.0000 C   0  0  0
    3.0008    4.5420    0.0000 N   0  0  0
    3.0008    3.7850    0.0000 C   0  0  0
    2.3452    3.4065    0.0000 O   0  0  0
    1.6897    3.7850    0.0000 C   0  0  0
    1.0341    3.4065    0.0000 C   0  0  0
    0.3785    3.7850    0.0000 O   0  0  0
    3.6564    5.6775    0.0000 C   0  0  0
    4.3120    6.0560    0.0000 N   0  0  0
    4.3120    6.8130    0.0000 C   0  0  0
    3.6564    7.1915    0.0000 C   0  0  0
    3.0008    6.8130    0.0000 C   0  0  0
    3.0008    6.0560    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3  8  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  1
 10 29  2
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 13 15  2
 13 16  1
 16 21  1
 16 17  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 19 22  1
 22 23  1
 22 24  1
 22 25  1
 11 26  2
 26 27  1
 27 28  2
 28 29  1
 29 30  1
 30 31  1
 31 32  1
 32 33  1
 27 34  1
 34 39  1
 34 35  2
 35 36  1
 36 37  2
 37 38  1
 38 39  2
M  END
> <Name>
Molecule9401

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
1

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
314

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
551.61405

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9402
  MOLSOFT 08121118112D

 39 41  0  0  0  0  0  0  0  0999 V2000
   14.6278   -1.6695    0.0000 P   0  0  0
    8.0081   -2.7964    0.0000 O   0  0  0
   11.8572   -1.3784    0.0000 O   0  0  0
    9.9600   -1.3784    0.0000 O   0  0  0
   15.4465   -0.5426    0.0000 O   0  0  0
   13.5009   -0.8507    0.0000 O   0  0  0
   17.6505    0.4387    0.0000 O   0  0  0
   19.6024   -0.9794    0.0000 O   0  0  0
   11.6050   -3.7777    0.0000 N   0  0  0
   10.9085   -5.9212    0.0000 C   0  0  3
   10.9085   -7.3141    0.0000 C   0  0  0
    9.7817   -5.1025    0.0000 C   0  0  0
   12.0355   -5.1025    0.0000 C   0  0  0
    9.7023   -8.0106    0.0000 C   0  0  0
   12.1149   -8.0106    0.0000 C   0  0  0
   10.2121   -3.7777    0.0000 C   0  0  3
    9.7023   -9.4035    0.0000 C   0  0  0
   12.1149   -9.4035    0.0000 C   0  0  0
   10.9085  -10.1000    0.0000 C   0  0  0
   12.4237   -2.6508    0.0000 C   0  0  0
    9.3935   -2.6508    0.0000 C   0  0  0
   13.8090   -2.7964    0.0000 C   0  0  0
   15.9287   -1.9195    0.0000 C   0  0  0
   15.6091   -3.8735    0.0000 C   0  0  0
   16.8318   -0.6882    0.0000 C   0  0  3
   16.7359   -4.6923    0.0000 C   0  0  0
   17.3984   -1.9607    0.0000 C   0  0  0
   16.5904   -6.0775    0.0000 C   0  0  0
   18.7837   -2.1063    0.0000 C   0  0  0
   17.7173   -6.8963    0.0000 C   0  0  0
   19.0358    0.2931    0.0000 C   0  0  0
   17.5717   -8.2815    0.0000 C   0  0  0
   18.9898   -6.3298    0.0000 C   0  0  0
   19.8545    1.4147    0.0000 C   0  0  0
   18.6986   -9.1003    0.0000 C   0  0  0
   20.1167   -7.1485    0.0000 C   0  0  0
   19.9711   -8.5338    0.0000 C   0  0  0
   21.2398    1.2703    0.0000 C   0  0  0
   16.8099   -2.9703    0.0000 C   0  0  0
  1  5  1
  1  6  2
  1 22  1
  1 23  1
  2 21  1
  3 20  2
  4 21  2
 25  5  1
 25  7  1
  7 31  1
  8 31  2
  9 13  1
 16  9  1
  9 20  1
 10 11  1
 10 12  1
 10 13  1
 11 14  1
 11 15  1
 16 12  1
 14 17  1
 15 18  1
 16 21  1
 17 19  1
 18 19  1
 20 22  1
 23 24  1
 24 26  1
 25 27  1
 26 28  1
 27 29  1
 28 30  1
 30 32  2
 30 33  1
 31 34  1
 32 35  1
 33 36  2
 34 38  1
 35 37  2
 36 37  1
 27 39  1
M  END
> <Name>
Molecule9402

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
315

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
563.6625

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9403
  MOLSOFT 08121118112D

 39 44  0  0  0  0  0  0  0  0999 V2000
    2.7177    1.2369    0.0000 C   0  0  0
    3.4747    1.2369    0.0000 C   0  0  0
    3.8532    1.8925    0.0000 C   0  0  0
    4.6102    1.8925    0.0000 C   0  0  0
    5.0552    1.2801    0.0000 N   0  0  0
    5.7751    1.5140    0.0000 C   0  0  0
    6.4307    1.1355    0.0000 C   0  0  0
    6.4307    0.3785    0.0000 C   0  0  0
    7.0863    1.5140    0.0000 C   0  0  0
    7.0863    2.2710    0.0000 C   0  0  0
    6.4307    2.6495    0.0000 C   0  0  0
    5.7751    2.2710    0.0000 C   0  0  0
    5.0552    2.5049    0.0000 N   0  0  0
    4.8212    3.2249    0.0000 C   0  0  0
    4.0808    3.3823    0.0000 C   0  0  0
    3.5743    2.8197    0.0000 C   0  0  0
    2.8338    2.9771    0.0000 C   0  0  0
    2.5999    3.6970    0.0000 C   0  0  0
    3.1064    4.2596    0.0000 C   0  0  0
    3.8469    4.1022    0.0000 C   0  0  0
    1.8594    3.8544    0.0000 C   0  0  0
    1.3529    3.2919    0.0000 C   0  0  0
    0.6124    3.4493    0.0000 C   0  0  0
    0.3785    4.1692    0.0000 C   0  0  0
    0.8850    4.7318    0.0000 C   0  0  0
    1.6255    4.5744    0.0000 C   0  0  0
    2.1320    5.1369    0.0000 C   0  0  0
    1.8981    5.8569    0.0000 O   0  0  0
    2.8725    4.9796    0.0000 O   0  0  0
    7.7419    2.6495    0.0000 C   0  0  0
    8.4334    2.3416    0.0000 N   0  0  0
    8.9400    2.9042    0.0000 C   0  0  0
    9.6970    2.9042    0.0000 C   0  0  0
   10.0755    3.5597    0.0000 C   0  0  0
    9.6970    4.2153    0.0000 C   0  0  0
    8.9400    4.2153    0.0000 C   0  0  0
    8.5615    3.5597    0.0000 C   0  0  0
    7.8210    3.4024    0.0000 N   0  0  0
    7.2584    3.9089    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4 13  1
  4  5  2
  5  6  1
  6 12  1
  6  7  2
  7  8  1
  7  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
 14 15  1
 15 20  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 18 21  1
 21 26  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 27 28  1
 27 29  2
 10 30  1
 30 38  1
 30 31  2
 31 32  1
 32 37  1
 32 33  2
 33 34  1
 34 35  2
 35 36  1
 36 37  2
 37 38  1
 38 39  1
M  END
> <Name>
Molecule9403

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
316

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
514.6169

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9404
  MOLSOFT 08121118112D

 41 45  0  0  0  0  0  0  0  0999 V2000
    0.2357    4.6173    0.0000 C   0  0  0
    0.2357    3.2174    0.0000 C   0  0  0
    1.4481    2.5175    0.0000 C   0  0  0
   -0.9768    2.5175    0.0000 C   0  0  0
   -2.1891    3.2174    0.0000 C   0  0  0
   -3.4016    2.5175    0.0000 C   0  0  0
   -3.4016    1.1176    0.0000 C   0  0  0
   -2.1891    0.4174    0.0000 C   0  0  0
   -0.9768    1.1176    0.0000 C   0  0  0
    0.2357    0.4174    0.0000 C   0  0  0
    1.4481    1.1176    0.0000 C   0  0  0
    2.6606    0.4174    0.0000 C   0  0  3
    2.6606   -0.9826    0.0000 C   0  0  0
    1.4481   -1.6824    0.0000 C   0  0  0
    1.4481   -3.0824    0.0000 C   0  0  0
    2.6606   -3.7826    0.0000 C   0  0  0
    3.8729   -3.0824    0.0000 C   0  0  0
    3.8729   -1.6824    0.0000 C   0  0  0
    5.0854   -3.7826    0.0000 C   0  0  0
    6.2978   -3.0824    0.0000 C   0  0  0
    7.5101   -3.7826    0.0000 C   0  0  0
    8.7226   -3.0824    0.0000 N   0  0  0
    9.9351   -3.7826    0.0000 C   0  0  0
    9.9351   -5.1825    0.0000 C   0  0  0
   11.1475   -5.8824    0.0000 C   0  0  0
   12.3598   -5.1825    0.0000 C   0  0  0
   12.3598   -3.7826    0.0000 C   0  0  0
   11.1475   -3.0824    0.0000 C   0  0  0
   13.5723   -3.0824    0.0000 Cl  0  0  0
    8.7226   -5.8824    0.0000 C   0  0  0
    7.5101   -5.1825    0.0000 C   0  0  0
    3.8729    1.1176    0.0000 S   0  0  0
    5.0854    0.4174    0.0000 C   0  0  0
    6.2978    1.1176    0.0000 C   0  0  0
    5.5978    2.3299    0.0000 C   0  0  0
    6.9978    2.3299    0.0000 C   0  0  0
    7.5101    0.4174    0.0000 C   0  0  0
    8.7226    1.1176    0.0000 C   0  0  0
    8.7226    2.5175    0.0000 O   0  0  0
    9.9351    0.4174    0.0000 O   0  0  0
    1.4481    3.9175    0.0000 O   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  2
  4  9  1
  9 10  1
 10 11  1
 12 11  1
 12 13  1
 13 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 13 18  1
 17 19  1
 19 20  2
 20 21  1
 21 22  2
 22 23  1
 23 24  2
 24 25  1
 25 26  2
 26 27  1
 27 28  2
 23 28  1
 27 29  1
 24 30  1
 30 31  2
 21 31  1
 12 32  1
 32 33  1
 33 34  1
 34 35  1
 35 36  1
 34 36  1
 34 37  1
 37 38  1
 38 39  2
 38 40  1
  2 41  1
M  END
> <Name>
Molecule9404

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
317

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
586.18324

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9405
  MOLSOFT 08121118112D

 41 45  0  0  0  0  0  0  0  0999 V2000
    7.1657    5.2031    0.0000 C   0  0  0
    6.9318    4.4832    0.0000 O   0  0  0
    7.4383    3.9206    0.0000 C   0  0  0
    8.1788    4.0780    0.0000 C   0  0  0
    8.6853    3.5154    0.0000 C   0  0  0
    8.4514    2.7955    0.0000 C   0  0  0
    7.7109    2.6381    0.0000 C   0  0  0
    7.2044    3.2006    0.0000 C   0  0  0
    6.4639    3.0433    0.0000 C   0  0  0
    6.2300    2.3233    0.0000 C   0  0  0
    6.6750    1.7109    0.0000 C   0  0  0
    6.2300    1.0984    0.0000 N   0  0  0
    6.4639    0.3785    0.0000 C   0  0  0
    5.5101    1.3324    0.0000 C   0  0  0
    4.8545    0.9539    0.0000 C   0  0  0
    4.1989    1.3324    0.0000 C   0  0  0
    4.1989    2.0894    0.0000 C   0  0  0
    4.8545    2.4679    0.0000 C   0  0  0
    5.5101    2.0894    0.0000 C   0  0  0
    3.5433    2.4679    0.0000 N   0  0  0
    2.8877    2.0894    0.0000 C   0  0  0
    2.8877    1.3324    0.0000 O   0  0  0
    2.2322    2.4679    0.0000 O   0  0  0
    1.5766    2.0894    0.0000 C   0  0  0
    1.4975    1.3365    0.0000 C   0  0  0
    0.7570    1.1791    0.0000 C   0  0  0
    0.3785    1.8347    0.0000 C   0  0  0
    0.8850    2.3973    0.0000 C   0  0  0
    9.4258    3.6728    0.0000 C   0  0  0
    9.6597    4.3928    0.0000 O   0  0  0
    9.9323    3.1102    0.0000 N   0  0  0
   10.6728    3.2676    0.0000 S   0  0  0
   10.5154    4.0081    0.0000 O   0  0  0
   10.8302    2.5272    0.0000 O   0  0  0
   11.4132    3.4250    0.0000 C   0  0  0
   11.9198    2.8625    0.0000 C   0  0  0
   12.6602    3.0199    0.0000 C   0  0  0
   12.8941    3.7398    0.0000 C   0  0  0
   12.3876    4.3024    0.0000 C   0  0  0
   11.6472    4.1450    0.0000 C   0  0  0
   11.1406    4.7075    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  8  2
  3  4  1
  4  5  2
  5  6  1
  6  7  2
  7  8  1
  8  9  1
  9 10  1
 10 19  1
 10 11  2
 11 12  1
 12 13  1
 12 14  1
 14 19  2
 14 15  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 17 20  1
 20 21  1
 21 22  2
 21 23  1
 23 24  1
 24 28  1
 24 25  1
 25 26  1
 26 27  1
 27 28  1
  5 29  1
 29 30  2
 29 31  1
 31 32  1
 32 33  2
 32 34  2
 32 35  1
 35 40  1
 35 36  2
 36 37  1
 37 38  2
 38 39  1
 39 40  2
 40 41  1
M  END
> <Name>
Molecule9405

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
319

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
575.67521

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9406
  MOLSOFT 08121118112D

 45 49  0  0  0  0  0  0  0  0999 V2000
    0.3785    1.8925    0.0000 C   0  0  0
    1.0341    1.5140    0.0000 O   0  0  0
    1.6897    1.8925    0.0000 C   0  0  0
    1.6897    2.6495    0.0000 O   0  0  0
    2.3452    1.5140    0.0000 C   0  0  0
    2.3452    0.7570    0.0000 C   0  0  0
    1.6897    0.3785    0.0000 C   0  0  0
    3.0008    0.3785    0.0000 N   0  0  0
    3.6564    0.7570    0.0000 C   0  0  0
    4.3120    0.3785    0.0000 C   0  0  0
    3.6564    1.5140    0.0000 C   0  0  0
    4.3120    1.8925    0.0000 C   0  0  0
    4.3120    2.6495    0.0000 O   0  0  0
    4.9676    1.5140    0.0000 O   0  0  0
    5.6232    1.8925    0.0000 C   0  0  0
    6.2787    1.5140    0.0000 C   0  0  0
    6.9343    1.8925    0.0000 N   0  0  0
    6.9343    2.6495    0.0000 C   0  0  0
    7.5899    3.0280    0.0000 C   0  0  0
    8.2455    2.6495    0.0000 N   0  0  0
    8.2455    1.8925    0.0000 C   0  0  0
    7.5899    1.5140    0.0000 C   0  0  0
    8.9011    3.0280    0.0000 C   0  0  0
    8.9011    3.7850    0.0000 C   0  0  0
    8.2455    4.1635    0.0000 C   0  0  0
    8.2455    4.9205    0.0000 C   0  0  0
    8.9011    5.2990    0.0000 C   0  0  0
    9.5566    4.9205    0.0000 C   0  0  0
    9.5566    4.1635    0.0000 C   0  0  0
    9.5566    2.6495    0.0000 C   0  0  0
   10.2122    3.0280    0.0000 C   0  0  0
   10.8678    2.6495    0.0000 C   0  0  0
   10.8678    1.8925    0.0000 C   0  0  0
   10.2122    1.5140    0.0000 C   0  0  0
    9.5566    1.8925    0.0000 C   0  0  0
    3.0008    1.8925    0.0000 C   0  0  3
    3.0008    2.6495    0.0000 C   0  0  0
    3.6564    3.0280    0.0000 C   0  0  0
    3.6564    3.7850    0.0000 C   0  0  0
    3.0008    4.1635    0.0000 C   0  0  0
    2.3452    3.7850    0.0000 C   0  0  0
    2.3452    3.0280    0.0000 C   0  0  0
    4.3120    4.1635    0.0000 N   0  3  0
    4.9676    3.7850    0.0000 O   0  5  0
    4.3120    4.9205    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  3  5  2
 36  5  1
  5  6  1
  6  7  1
  6  8  2
  8  9  1
  9 10  1
  9 11  2
 11 12  1
 12 13  2
 12 14  1
 14 15  1
 15 16  1
 16 17  1
 17 22  1
 17 18  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 20 23  1
 23 24  1
 24 29  1
 24 25  2
 25 26  1
 26 27  2
 27 28  1
 28 29  2
 23 30  1
 30 35  1
 30 31  2
 31 32  1
 32 33  2
 33 34  1
 34 35  2
 36 11  1
 36 37  1
 37 42  1
 37 38  2
 38 39  1
 39 40  2
 40 41  1
 41 42  2
 39 43  1
 43 44  1
 43 45  2
M  CHG  2  43   1  44  -1
M  END
> <Name>
Molecule9406

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
322

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
610.69942

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule9407
  MOLSOFT 08121118112D

 42 47  0  0  0  0  0  0  0  0999 V2000
    1.7651   -7.2392    0.0000 O   0  0  0
    3.6923   -5.0989    0.0000 O   0  0  0
   -0.6371   -7.9332    0.0000 O   0  0  0
   -2.3908   -6.3169    0.0000 O   0  0  0
    4.1792   -2.7641    0.0000 O   0  0  0
    8.1667   -7.2501    0.0000 O   0  0  0
    9.1404   -2.5806    0.0000 O   0  0  0
   10.0015   -5.1965    0.0000 O   0  0  0
   -1.4553   -1.4753    0.0000 N   0  0  0
   -4.8329   -3.0140    0.0000 N   0  0  0
   -0.5539   -4.1784    0.0000 C   0  0  3
    0.4058   -3.1125    0.0000 C   0  0  3
   -1.9546   -3.8694    0.0000 C   0  0  0
   -0.1143   -5.6061    0.0000 C   0  0  3
   -2.3767   -2.4986    0.0000 C   0  0  3
   -0.0479   -1.7519    0.0000 C   0  0  0
    1.8717   -3.4005    0.0000 C   0  0  0
    1.3446   -5.9281    0.0000 C   0  0  3
    2.3443   -4.8178    0.0000 C   0  0  3
   -3.7235   -2.2124    0.0000 C   0  0  0
   -1.8808   -0.1658    0.0000 C   0  0  0
   -3.2277    0.1205    0.0000 C   0  0  0
   -4.1490   -0.9027    0.0000 C   0  0  0
   -1.0474   -6.6187    0.0000 C   0  0  0
   -5.5178   -0.9063    0.0000 C   0  0  0
   -5.9397   -2.2085    0.0000 C   0  0  0
    3.1108   -7.5307    0.0000 C   0  0  0
   -6.4564    0.1670    0.0000 C   0  0  0
    4.6096   -4.0721    0.0000 C   0  0  0
   -7.3294   -2.5275    0.0000 C   0  0  0
   -7.8530   -0.1198    0.0000 C   0  0  0
   -1.5701   -8.9457    0.0000 C   0  0  0
   -8.2924   -1.4762    0.0000 C   0  0  0
    5.9577   -4.3531    0.0000 C   0  0  0
    6.8750   -3.3263    0.0000 C   0  0  0
    6.3882   -5.6611    0.0000 C   0  0  0
    7.7361   -5.9421    0.0000 C   0  0  0
    8.2230   -3.6075    0.0000 C   0  0  0
    8.6536   -4.9153    0.0000 C   0  0  0
    7.2492   -8.2769    0.0000 C   0  0  0
    8.7099   -1.2727    0.0000 C   0  0  0
   10.9190   -4.1696    0.0000 C   0  0  0
 18  1  1
  1 27  1
 19  2  1
  2 29  1
  3 24  1
  3 32  1
  4 24  2
  5 29  2
  6 37  1
  6 40  1
  7 38  1
  7 41  1
  8 39  1
  8 42  1
 15  9  1
  9 16  1
  9 21  1
 10 20  1
 10 26  1
 11 12  1
 11 13  1
 11 14  1
 12 16  1
 12 17  1
 15 13  1
 14 18  1
 14 24  1
 15 20  1
 19 17  1
 18 19  1
 20 23  2
 21 22  1
 22 23  1
 23 25  1
 25 26  1
 25 28  2
 26 30  2
 28 31  1
 29 34  1
 30 33  1
 31 33  2
 34 35  2
 34 36  1
 35 38  1
 36 37  2
 37 39  1
 38 39  2
M  END
> <Name>
Molecule9407

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
0

> <BrambillaIndex>
323

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
578.65272

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9408
  MOLSOFT 08121118112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.0008    3.7850    0.0000 N   0  0  0
    3.0008    3.0280    0.0000 N   0  0  0
    2.3452    2.6495    0.0000 C   0  0  0
    2.3452    1.8925    0.0000 C   0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    1.0341    1.8925    0.0000 C   0  0  0
    0.3785    1.5140    0.0000 C   0  0  0
    0.3785    0.7570    0.0000 C   0  0  0
    1.0341    0.3785    0.0000 C   0  0  0
    1.6897    0.7570    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5 10  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
M  END
> <Name>
Molecule9408

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
335

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
136.19428

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9409
  MOLSOFT 08121118112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.0008    4.9205    0.0000 N   0  0  0
    3.0008    4.1635    0.0000 C   0  0  0
    3.6564    3.7850    0.0000 N   0  0  0
    2.3452    3.7850    0.0000 N   0  0  0
    2.3452    3.0280    0.0000 N   0  0  0
    1.6897    2.6495    0.0000 C   0  0  0
    1.6897    1.8925    0.0000 C   0  0  0
    1.0341    1.5140    0.0000 C   0  0  0
    0.3785    1.8925    0.0000 Cl  0  0  0
    1.0341    0.7570    0.0000 C   0  0  0
    1.6897    0.3785    0.0000 C   0  0  0
    2.3452    0.7570    0.0000 C   0  0  0
    2.3452    1.5140    0.0000 C   0  0  0
    3.0008    1.8925    0.0000 Cl  0  0  0
  1  2  2  3
  2  3  1
  2  4  1
  4  5  1
  5  6  2
  6  7  1
  7 13  2
  7  8  1
  8  9  1
  8 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  1
M  END
> <Name>
Molecule9409

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
339

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
231.08192

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9410
  MOLSOFT 08121118112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.6897    3.7850    0.0000 C   0  0  0
    2.3452    3.4065    0.0000 C   0  0  3
    3.0008    3.7850    0.0000 N   0  0  0
    3.0008    4.5420    0.0000 C   0  0  0
    2.2438    4.5420    0.0000 C   0  0  0
    3.0008    5.2990    0.0000 C   0  0  0
    3.7578    4.5420    0.0000 C   0  0  0
    2.3452    2.6495    0.0000 C   0  0  0
    3.0008    2.2710    0.0000 O   0  0  0
    1.6897    2.2710    0.0000 C   0  0  0
    1.0341    2.6495    0.0000 C   0  0  0
    0.3785    2.2710    0.0000 C   0  0  0
    0.3785    1.5140    0.0000 C   0  0  0
    1.0341    1.1355    0.0000 C   0  0  0
    1.0341    0.3785    0.0000 Cl  0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
  2  1  1
  2  3  1
  3  4  1
  4  5  1
  4  6  1
  4  7  1
  2  8  1
  8  9  2
  8 10  1
 10 16  1
 10 11  2
 11 12  1
 12 13  2
 13 14  1
 14 15  1
 14 16  2
M  END
> <Name>
Molecule9410

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
346

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
239.74112

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9411
  MOLSOFT 08121118112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.3897    3.4640    0.0000 N   0  0  0
    2.1131    3.2409    0.0000 C   0  0  0
    2.6680    3.7558    0.0000 O   0  0  0
    2.2815    2.5029    0.0000 N   0  0  0
    1.6897    2.0309    0.0000 C   0  0  0
    1.0341    2.4094    0.0000 C   0  0  0
    0.3785    2.0309    0.0000 C   0  0  0
    0.3785    1.2739    0.0000 C   0  0  0
    1.0341    0.8954    0.0000 C   0  0  0
    1.6897    1.2739    0.0000 C   0  0  0
    2.2815    0.8019    0.0000 C   0  0  0
    3.0195    0.9703    0.0000 C   0  0  0
    3.4915    0.3785    0.0000 O   0  0  0
    3.3480    1.6524    0.0000 C   0  0  0
    4.1029    1.5958    0.0000 C   0  0  0
    4.5293    2.2213    0.0000 C   0  0  0
    4.2008    2.9033    0.0000 C   0  0  0
    3.4460    2.9599    0.0000 C   0  0  0
    3.0195    2.3344    0.0000 C   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4 19  1
  4  5  1
  5 10  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  2
 12 14  1
 14 19  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  2
M  END
> <Name>
Molecule9411

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
351

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
252.26798

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9412
  MOLSOFT 08121118112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.3785    1.5140    0.0000 N   0  0  0
    1.0341    1.1355    0.0000 N   0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    2.3452    1.1355    0.0000 C   0  0  0
    3.0008    1.5140    0.0000 C   0  0  0
    3.6564    1.1355    0.0000 C   0  0  0
    4.3120    1.5140    0.0000 N   0  0  0
    4.3120    2.2710    0.0000 C   0  0  0
    3.6564    2.6495    0.0000 C   0  0  0
    3.0008    2.2710    0.0000 C   0  0  0
    2.3452    2.6495    0.0000 N   0  0  0
    1.6897    2.2710    0.0000 N   0  0  0
    4.9676    1.1355    0.0000 C   0  0  0
    4.9676    0.3785    0.0000 O   0  0  0
    5.6231    1.5140    0.0000 C   0  0  0
    6.2787    1.1355    0.0000 C   0  0  0
    6.9343    1.5140    0.0000 C   0  0  0
    6.9343    2.2710    0.0000 C   0  0  0
    6.2787    2.6495    0.0000 C   0  0  0
    5.6231    2.2710    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3 12  2
  3  4  1
  4  5  2
  5 10  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 10 11  2
 11 12  1
  7 13  1
 13 14  2
 13 15  1
 15 20  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
M  END
> <Name>
Molecule9412

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
355

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
269.3018

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
1

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9413
  MOLSOFT 08121118112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    1.3630   -0.7197    0.0000 C   0  0  0
    2.7630   -0.7197    0.0000 N   0  0  0
    3.4630    0.4927    0.0000 C   0  0  0
    4.8630    0.4927    0.0000 C   0  0  0
    5.5630   -0.7197    0.0000 C   0  0  0
    6.9630   -0.7197    0.0000 C   0  0  0
    7.6630   -1.9321    0.0000 C   0  0  0
    6.9630   -3.1446    0.0000 C   0  0  0
    5.5630   -3.1446    0.0000 C   0  0  0
    4.8630   -1.9321    0.0000 C   0  0  0
    3.4630   -1.9321    0.0000 C   0  0  3
    2.7630   -3.1446    0.0000 C   0  0  0
    3.4630   -4.3570    0.0000 C   0  0  0
    4.8630   -4.3570    0.0000 C   0  0  0
    5.5630   -5.5695    0.0000 C   0  0  0
    4.8630   -6.7819    0.0000 C   0  0  0
    3.4630   -6.7819    0.0000 C   0  0  0
    2.7630   -5.5695    0.0000 C   0  0  0
    5.5630   -7.9943    0.0000 O   0  0  0
    6.9630   -5.5695    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  2
  6  7  1
  7  8  2
  8  9  1
  5 10  1
  9 10  2
 11  2  1
 11 10  1
 11 12  1
 12 13  1
  9 14  1
 13 14  2
 14 15  1
 13 18  1
 17 18  2
 16 17  1
 16 19  1
 15 16  2
 15 20  1
M  END
> <Name>
Molecule9413

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
357

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
267.32238

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9414
  MOLSOFT 08121118112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.3481   -1.5928    0.0000 C   0  0  0
    5.7481   -1.5928    0.0000 C   0  0  0
    6.5710   -0.4601    0.0000 C   0  0  0
    7.9024   -0.8928    0.0000 C   0  0  0
    9.0351   -0.0699    0.0000 O   0  0  0
    7.9024   -2.2928    0.0000 N   0  0  0
    6.5710   -2.7254    0.0000 N   0  0  0
    6.1383   -4.0569    0.0000 C   0  0  0
    9.0351   -3.1157    0.0000 C   0  0  0
   10.3140   -2.5462    0.0000 C   0  0  0
   11.4466   -3.3691    0.0000 C   0  0  0
   11.3003   -4.7615    0.0000 C   0  0  0
   10.0213   -5.3309    0.0000 C   0  0  0
    8.8887   -4.5080    0.0000 C   0  0  0
    6.1383    0.8714    0.0000 N   0  0  0
    7.0751    1.9118    0.0000 C   0  0  0
    4.7689    1.1624    0.0000 C   0  0  0
    4.3363    2.4939    0.0000 S   0  0  0
    3.0048    2.0613    0.0000 O   0  0  0
    5.6678    2.9265    0.0000 O   0  0  0
    3.9037    3.8254    0.0000 O   0  5  0
  1  2  1
  2  3  2
  4  5  2
  4  6  1
  2  7  1
  7  8  1
  6  7  1
  6  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  9 14  1
 13 14  2
  3  4  1
  3 15  1
 15 16  1
 15 17  1
 17 18  1
 18 19  2
 18 20  2
 18 21  1
M  CHG  1  21  -1
M  END
> <Name>
Molecule9414

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
361

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
310.34883

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9415
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.3785    0.7837    0.0000 C   0  0  0
    1.1190    0.9411    0.0000 N   0  0  0
    1.6255    0.3785    0.0000 C   0  0  0
    1.3529    1.6610    0.0000 C   0  0  0
    2.0933    1.8184    0.0000 C   0  0  0
    2.3273    2.5383    0.0000 C   0  0  0
    1.8823    3.1508    0.0000 C   0  0  0
    2.3273    3.7632    0.0000 N   0  0  0
    3.0472    3.5293    0.0000 C   0  0  0
    3.7028    3.9078    0.0000 C   0  0  0
    4.3584    3.5293    0.0000 C   0  0  0
    4.3584    2.7723    0.0000 C   0  0  0
    5.0140    2.3938    0.0000 C   0  0  0
    5.6695    2.7723    0.0000 C   0  0  3
    5.7487    3.5251    0.0000 C   0  0  0
    6.4891    3.6825    0.0000 O   0  0  0
    6.8676    3.0269    0.0000 C   0  0  0
    7.6205    2.9478    0.0000 O   0  0  0
    6.3611    2.4644    0.0000 N   0  0  0
    3.7028    2.3938    0.0000 C   0  0  0
    3.0472    2.7723    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  6 21  1
  6  7  2
  7  8  1
  8  9  1
  9 21  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 14 13  1
 14 19  1
 14 15  1
 15 16  1
 16 17  1
 17 18  2
 17 19  1
 12 20  1
 20 21  2
M  END
> <Name>
Molecule9415

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
363

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
287.35684

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9416
  MOLSOFT 08121118112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.8705    0.3785    0.0000 C   0  0  0
    4.1471    1.0832    0.0000 N   0  0  0
    3.6751    1.6750    0.0000 C   0  0  0
    4.0036    2.3571    0.0000 C   0  0  0
    3.6751    3.0391    0.0000 N   0  3  0
    4.1471    3.6309    0.0000 O   0  5  0
    2.9371    3.2075    0.0000 C   0  0  0
    2.7686    3.9456    0.0000 C   0  0  0
    3.3236    4.4604    0.0000 C   0  0  0
    3.1551    5.1985    0.0000 C   0  0  0
    2.4317    5.4216    0.0000 C   0  0  0
    1.8768    4.9067    0.0000 C   0  0  0
    2.0453    4.1687    0.0000 C   0  0  0
    2.3452    2.7356    0.0000 C   0  0  0
    1.6897    3.1141    0.0000 C   0  0  0
    1.0341    2.7356    0.0000 C   0  0  0
    0.3785    3.1141    0.0000 Cl  0  0  0
    1.0341    1.9786    0.0000 C   0  0  0
    1.6897    1.6001    0.0000 C   0  0  0
    2.3452    1.9786    0.0000 C   0  0  0
    2.9371    1.5066    0.0000 N   0  0  0
  1  2  1
  2  3  1
  3 21  2
  3  4  1
  4  5  1
  5  6  1
  5  7  2
  7  8  1
  8 13  2
  8  9  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
  7 14  1
 14 20  2
 14 15  1
 15 16  2
 16 17  1
 16 18  1
 18 19  2
 19 20  1
 20 21  1
M  CHG  2   5   1   6  -1
M  END
> <Name>
Molecule9416

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
1

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
364

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
299.75486

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9417
  MOLSOFT 08121118112D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.6564    2.9823    0.0000 C   0  0  0
    3.0008    3.3608    0.0000 C   0  0  0
    2.3452    2.9823    0.0000 C   0  0  0
    2.3452    2.2253    0.0000 C   0  0  0
    1.6897    1.8468    0.0000 C   0  0  0
    1.0341    2.2253    0.0000 C   0  0  0
    1.0341    2.9823    0.0000 C   0  0  0
    0.3785    1.8468    0.0000 C   0  0  0
    0.3785    1.0898    0.0000 C   0  0  0
    1.0341    0.7113    0.0000 C   0  0  0
    1.6897    1.0898    0.0000 C   0  0  0
    1.9486    0.3785    0.0000 C   0  0  0
    2.4352    1.2213    0.0000 C   0  0  0
    3.0008    4.1178    0.0000 C   0  0  0
    3.6564    4.4963    0.0000 C   0  0  0
    3.6564    5.2533    0.0000 C   0  0  0
    4.3120    5.6318    0.0000 C   0  0  0
    4.9676    5.2533    0.0000 C   0  0  0
    4.3120    6.3888    0.0000 C   0  0  0
    3.6564    6.7673    0.0000 C   0  0  0
    3.6564    7.5243    0.0000 O   0  0  0
    3.0008    6.3888    0.0000 O   0  0  0
  1  2  1
  2  3  1
  3  4  2
  4  5  1
  5 11  1
  5  6  2
  6  7  1
  6  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 11 13  1
  2 14  2
 14 15  1
 15 16  2
 16 17  1
 17 18  1
 17 19  2
 19 20  1
 20 21  1
 20 22  2
M  END
> <Name>
Molecule9417

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
366

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
300.43511

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9418
  MOLSOFT 08121118112D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.5948    2.8336    0.0000 C   0  0  0
    1.4177    3.9662    0.0000 C   0  0  0
    0.9850    5.2977    0.0000 O   0  0  0
    2.7491    3.5336    0.0000 N   0  0  0
    2.7491    2.1336    0.0000 C   0  0  0
    3.8818    1.3107    0.0000 O   0  0  0
    1.4177    1.7009    0.0000 N   0  0  0
    0.9850    0.3695    0.0000 N   0  0  0
    1.9218   -0.6709    0.0000 C   0  0  0
    1.4892   -2.0024    0.0000 C   0  0  0
    2.3121   -3.1350    0.0000 C   0  0  0
    1.4892   -4.2677    0.0000 C   0  0  0
    0.1577   -3.8350    0.0000 C   0  0  0
    0.1577   -2.4350    0.0000 O   0  0  0
   -0.9749   -4.6579    0.0000 C   0  0  0
   -0.8286   -6.0503    0.0000 C   0  0  0
   -1.9612   -6.8732    0.0000 C   0  0  0
   -3.2401   -6.3037    0.0000 C   0  0  0
   -3.3865   -4.9114    0.0000 C   0  0  0
   -2.2539   -4.0885    0.0000 C   0  0  0
   -4.3728   -7.1266    0.0000 N   0  3  0
   -5.6517   -6.5572    0.0000 O   0  5  0
   -4.2264   -8.5190    0.0000 O   0  0  0
  1  2  1
  2  3  2
  2  4  1
  4  5  1
  5  6  2
  1  7  1
  5  7  1
  7  8  1
  8  9  2
  9 10  1
 10 11  2
 11 12  1
 12 13  2
 10 14  1
 13 14  1
 13 15  1
 15 16  2
 16 17  1
 17 18  2
 15 20  1
 19 20  2
 18 19  1
 18 21  1
 21 22  1
 21 23  2
M  CHG  2  21   1  22  -1
M  END
> <Name>
Molecule9418

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
368

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
314.253

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
1

> <triazene_Count>
0

$$$$
Molecule9419
  MOLSOFT 08121118112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.3785    1.3051    0.0000 C   0  0  0
    1.1262    1.1867    0.0000 N   0  0  0
    1.3975    0.4799    0.0000 C   0  0  0
    1.6026    1.7750    0.0000 C   0  0  0
    2.3503    1.6565    0.0000 C   0  0  0
    2.8267    2.2448    0.0000 C   0  0  0
    3.5743    2.1264    0.0000 C   0  0  3
    3.1294    1.5140    0.0000 O   0  0  0
    3.5743    0.9016    0.0000 C   0  0  0
    4.2943    1.1355    0.0000 C   0  0  0
    4.9499    0.7570    0.0000 C   0  0  0
    5.6054    1.1355    0.0000 C   0  0  0
    6.2610    0.7570    0.0000 C   0  0  0
    6.9166    0.3785    0.0000 N   0  0  0
    5.6054    1.8925    0.0000 C   0  0  0
    4.9499    2.2710    0.0000 C   0  0  0
    4.2943    1.8925    0.0000 C   0  0  0
    3.3404    2.8464    0.0000 C   0  0  0
    3.8469    3.4089    0.0000 C   0  0  0
    3.6130    4.1289    0.0000 C   0  0  0
    2.8726    4.2863    0.0000 C   0  0  0
    2.6386    5.0062    0.0000 F   0  0  0
    2.3660    3.7237    0.0000 C   0  0  0
    2.5999    3.0038    0.0000 C   0  0  0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  5  6  1
  7  6  1
  7 17  1
  7  8  1
  8  9  1
  9 10  1
 10 17  1
 10 11  2
 11 12  1
 12 13  1
 13 14  3
 12 15  2
 15 16  1
 16 17  2
  7 18  1
 18 24  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 21 23  1
 23 24  2
M  END
> <Name>
Molecule9419

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
369

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
324.39194

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9420
  MOLSOFT 08121118112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    9.2891    4.4134    0.0000 C   0  0  0
    8.5321    4.4134    0.0000 O   0  0  0
    8.1536    3.7578    0.0000 C   0  0  0
    7.3966    3.7578    0.0000 C   0  0  0
    7.0181    3.1022    0.0000 C   0  0  0
    6.2611    3.1022    0.0000 O   0  0  0
    5.8826    2.4467    0.0000 C   0  0  0
    6.2611    1.7911    0.0000 C   0  0  0
    5.8826    1.1355    0.0000 C   0  0  0
    5.1256    1.1355    0.0000 N   0  0  0
    4.7471    1.7911    0.0000 C   0  0  0
    3.9901    1.7911    0.0000 C   0  0  0
    3.6116    1.1355    0.0000 S   0  0  0
    3.9901    0.4799    0.0000 O   0  0  0
    2.8546    1.1355    0.0000 C   0  0  0
    2.4096    1.7479    0.0000 N   0  0  0
    1.6897    1.5140    0.0000 C   0  0  0
    1.0341    1.8925    0.0000 C   0  0  0
    0.3785    1.5140    0.0000 C   0  0  0
    0.3785    0.7570    0.0000 C   0  0  0
    1.0341    0.3785    0.0000 C   0  0  0
    1.6897    0.7570    0.0000 C   0  0  0
    2.4096    0.5231    0.0000 N   0  0  0
    5.1256    2.4467    0.0000 C   0  0  0
    4.7471    3.1022    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7 24  1
  7  8  2
  8  9  1
  9 10  2
 10 11  1
 11 12  1
 12 13  1
 13 14  2
 13 15  1
 15 23  1
 15 16  2
 16 17  1
 17 22  2
 17 18  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  1
 11 24  2
 24 25  1
M  END
> <Name>
Molecule9420

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
371

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
359.44264

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9421
  MOLSOFT 08121118112D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.9848    3.1022    0.0000 C   0  0  0
    8.2278    3.1022    0.0000 O   0  0  0
    7.8493    2.4467    0.0000 C   0  0  0
    8.2278    1.7911    0.0000 C   0  0  0
    7.8493    1.1355    0.0000 C   0  0  0
    7.0923    1.1355    0.0000 N   0  0  0
    6.7138    1.7911    0.0000 C   0  0  0
    5.9568    1.7911    0.0000 C   0  0  0
    5.5783    1.1355    0.0000 S   0  0  0
    5.9568    0.4799    0.0000 O   0  0  0
    4.8213    1.1355    0.0000 C   0  0  0
    4.3764    1.7479    0.0000 N   0  0  0
    3.6564    1.5140    0.0000 C   0  0  0
    3.0008    1.8925    0.0000 C   0  0  0
    2.3452    1.5140    0.0000 C   0  0  0
    2.3452    0.7570    0.0000 C   0  0  0
    3.0008    0.3785    0.0000 C   0  0  0
    3.6564    0.7570    0.0000 C   0  0  0
    4.3764    0.5231    0.0000 N   0  0  0
    1.6897    0.3785    0.0000 O   0  0  0
    1.0341    0.7570    0.0000 C   0  0  0
    1.0341    1.5140    0.0000 F   0  0  0
    0.3785    0.3785    0.0000 F   0  0  0
    7.0923    2.4467    0.0000 C   0  0  0
    6.7138    3.1022    0.0000 O   0  0  0
    7.0923    3.7578    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3 24  1
  3  4  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 10  2
  9 11  1
 11 19  2
 11 12  1
 12 13  1
 13 18  2
 13 14  1
 14 15  2
 15 16  1
 16 17  2
 17 18  1
 18 19  1
 16 20  1
 20 21  1
 21 22  1
 21 23  1
  7 24  2
 24 25  1
 25 26  1
M  END
> <Name>
Molecule9421

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
372

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
383.3698

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9422
  MOLSOFT 08121118112D

 27 30  0  0  0  0  0  0  0  0999 V2000
    5.0217    8.0331    0.0000 O   0  0  0
    5.2983    7.3285    0.0000 C   0  0  0
    4.8263    6.7366    0.0000 C   0  0  0
    5.1029    6.0319    0.0000 O   0  0  0
    4.6309    5.4401    0.0000 C   0  0  0
    4.9075    4.7354    0.0000 C   0  0  0
    4.4355    4.1436    0.0000 N   0  0  0
    3.6869    4.2564    0.0000 C   0  0  0
    3.2149    3.6645    0.0000 C   0  0  0
    3.4915    2.9599    0.0000 N   0  0  0
    4.2401    2.8471    0.0000 C   0  0  0
    4.7120    3.4389    0.0000 C   0  0  0
    3.0195    2.3680    0.0000 C   0  0  0
    2.2815    2.5365    0.0000 N   0  0  0
    1.6897    2.0645    0.0000 C   0  0  0
    1.0341    2.4430    0.0000 C   0  0  0
    0.3785    2.0645    0.0000 C   0  0  0
    0.3785    1.3075    0.0000 C   0  0  0
    1.0341    0.9290    0.0000 C   0  0  0
    1.6897    1.3075    0.0000 C   0  0  0
    2.2815    0.8355    0.0000 S   0  0  0
    3.0195    1.0040    0.0000 C   0  0  0
    3.4460    0.3785    0.0000 C   0  0  0
    4.2008    0.4351    0.0000 C   0  0  0
    4.5293    1.1171    0.0000 C   0  0  0
    4.1029    1.7426    0.0000 C   0  0  0
    3.3480    1.6860    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  5  6  1
  6  7  1
  7 12  1
  7  8  1
  8  9  1
  9 10  1
 10 11  1
 11 12  1
 10 13  1
 13 27  1
 13 14  2
 14 15  1
 15 20  1
 15 16  2
 16 17  1
 17 18  2
 18 19  1
 19 20  2
 20 21  1
 21 22  1
 22 27  1
 22 23  2
 23 24  1
 24 25  2
 25 26  1
 26 27  2
M  END
> <Name>
Molecule9422

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
373

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
383.5071

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9423
  MOLSOFT 08121118112D

 28 32  0  0  0  0  0  0  0  0999 V2000
    0.3785    1.1355    0.0000 O   0  0  0
    1.1355    1.1355    0.0000 C   0  0  0
    1.5805    1.7479    0.0000 C   0  0  0
    2.3004    1.5140    0.0000 C   0  0  0
    2.9560    1.8925    0.0000 C   0  0  0
    3.6116    1.5140    0.0000 C   0  0  0
    4.2671    1.8925    0.0000 C   0  0  0
    4.2671    2.6495    0.0000 C   0  0  0
    4.9227    3.0280    0.0000 N   0  0  0
    5.5783    2.6495    0.0000 C   0  0  0
    6.2339    3.0280    0.0000 C   0  0  0
    6.2339    3.7850    0.0000 N   0  0  0
    5.5783    4.1635    0.0000 C   0  0  0
    4.9227    3.7850    0.0000 C   0  0  0
    6.8895    4.1635    0.0000 C   0  0  0
    7.5810    3.8556    0.0000 N   0  0  0
    8.0876    4.4182    0.0000 S   0  0  0
    7.7091    5.0737    0.0000 C   0  0  0
    7.9430    5.7937    0.0000 C   0  0  0
    7.4364    6.3563    0.0000 C   0  0  0
    6.6960    6.1989    0.0000 C   0  0  0
    6.4621    5.4789    0.0000 C   0  0  0
    6.9686    4.9164    0.0000 C   0  0  0
    3.6116    0.7570    0.0000 C   0  0  0
    4.2671    0.3785    0.0000 Cl  0  0  0
    2.9560    0.3785    0.0000 C   0  0  0
    2.3004    0.7570    0.0000 C   0  0  0
    1.5805    0.5231    0.0000 N   0  0  0
  1  2  2
  2 28  1
  2  3  1
  3  4  1
  4 27  2
  4  5  1
  5  6  2
  6  7  1
  7  8  1
  8  9  1
  9 14  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 13 14  1
 12 15  1
 15 23  1
 15 16  2
 16 17  1
 17 18  1
 18 23  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
  6 24  1
 24 25  1
 24 26  2
 26 27  1
 27 28  1
M  END
> <Name>
Molecule9423

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
1

> <ArN_CH2_2min_Count>
1

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
1

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
374

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
412.93564

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
0

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
Molecule9424
  MOLSOFT 08121118112D

 29 31  0  0  0  0  0  0  0  0999 V2000
    8.9011    3.7850    0.0000 C   0  0  0
    8.2455    4.1635    0.0000 C   0  0  0
    7.5899    3.7850    0.0000 N   0  0  0
    7.5899    3.0280    0.0000 C   0  0  0
    8.2455    2.6495    0.0000 C   0  0  0
    6.9343    4.1635    0.0000 C   0  0  0
    6.2787    3.7850    0.0000 C   0  0  0
    5.6232    4.1635    0.0000 O   0  0  0
    4.9676    3.7850    0.0000 C   0  0  0
    4.3120    4.1635    0.0000 C   0  0  0
    3.6564    3.7850    0.0000 C   0  0  0
    3.6564    3.0280    0.0000 C   0  0  0
    4.3120    2.6495    0.0000 C   0  0  0
    4.9676    3.0280    0.0000 C   0  0  0
    3.0008    2.6495    0.0000 C   0  0  0
    2.3452    3.0280    0.0000 C   0  0  0
    2.3452    3.7850    0.0000 Cl  0  0  0
    1.6897    2.6495    0.0000 C   0  0  0
    1.6897    1.8925    0.0000 C   0  0  0
    1.0341    1.5140    0.0000 C   0  0  0
    0.3785    1.8925    0.0000 C   0  0  0
    0.3785    2.6495    0.0000 C   0  0  0
    1.0341    3.0280    0.0000 C   0  0  0
    3.0008    1.8925    0.0000 C   0  0  0
    2.3452    1.5140    0.0000 C   0  0  0
    2.3452    0.7570    0.0000 C   0  0  0
    3.0008    0.3785    0.0000 C   0  0  0
    3.6564    0.7570    0.0000 C   0  0  0
    3.6564    1.5140    0.0000 C   0  0  0
  1  2  1
  2  3  1
  3  4  1
  4  5  1
  3  6  1
  6  7  1
  7  8  1
  8  9  1
  9 14  1
  9 10  2
 10 11  1
 11 12  2
 12 13  1
 13 14  2
 12 15  1
 15 16  2
 16 17  1
 16 18  1
 18 23  1
 18 19  2
 19 20  1
 20 21  2
 21 22  1
 22 23  2
 15 24  1
 24 29  1
 24 25  2
 25 26  1
 26 27  2
 27 28  1
 28 29  2
M  END
> <Name>
Molecule9424

> <AcidHalide_Count>
0

> <AliphaticHydroxylAmine_Count>
0

> <AlkylNitrite_Count>
0

> <ArNHMe_Count>
0

> <ArNMe2_Count>
0

> <ArN_CH2_2min_Count>
0

> <AromaticHydroxylAmine_Count>
0

> <AromaticSulfonamide_Count>
0

> <ArylAmineAmide_Count>
0

> <BayregionPAH_Count>
0

> <BrambillaExpAmes>
1

> <BrambillaIndex>
375

> <BrambillaMarketedDrug>
1

> <Hansen>
0

> <HansenExpAmes>
-1

> <HansenIndex>
0

> <Kazius>
0

> <KaziusExpAmes>
-1

> <KaziusIndex>
0

> <KregionPAH_Count>
0

> <Molecular_Weight>
405.95962

> <N_nitro_Count>
0

> <Nitrosoamine_Count>
0

> <Polyaromatic_Count>
0

> <SulfurNitrogenMustard_Count>
0

> <UnsubstitutedNbondedtoheteroatom_Count>
0

> <a_b_unsaturated_aldehyde_Count>
0

> <aldehyde_Count>
0

> <aliphaticHalide_Count>
2

> <aromaticNitroso_Count>
0

> <arylAmine_Count>
0

> <azide_Count>
0

> <aziridine_Count>
0

> <azoaromatic_Count>
0

> <diazo_Count>
0

> <epoxide_Count>
0

> <nitrile_Count>
0

> <nitroaromatic_Count>
0

> <triazene_Count>
0

$$$$
